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Showing metabocard for Nilvadipine (HMDB0015657)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (13) Show 13 proteinsXML
enzymes (13) Show 13 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2022-03-07 02:52:04 UTC
HMDB IDHMDB0015657
Secondary Accession Numbers
  • HMDB15657
Metabolite Identification
Common NameNilvadipine
DescriptionNilvadipine, also known as nivadil or escor, belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group. Nilvadipine is a drug which is used for the management of vasospastic angina, chronic stable angina and hypertension. Nilvadipine is only found in individuals that have used or taken this drug. By blocking the calcium channels, Nifedipine inhibits the spasm of the coronary artery and dilates the systemic arteries, results in a increase of myocardial oxygen supply and a decrease in systemic blood pressure. It is a calcium channel blocker (CCB) for treatment of hypertension. Nilvadipine is an extremely weak basic (essentially neutral) compound (based on its pKa). Nilvadipine is used to treat Prinzmetal's angina, hypertension, and other vascular disorders such as Raynaud's phenomenon. Nilvadipine is similar to other dihydropyridines including amlodipine, felodipine, isradipine, and nicardipine. Nilvadipine inhibits the influx of extracellular calcium through myocardial and vascular membrane pores by physically plugging the channel.
Structure
Data?1582753320
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015657 (Nilvadipine)


  Mrv0541 02241212482D          

 28 29  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  3  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  CHG  2  20   1  22  -1
M  END
Download

3D MOL for HMDB0015657 (Nilvadipine)

HMDB0015657
     RDKit          3D
Nilvadipine
 47 48  0  0  0  0  0  0  0  0999 V2000
   -4.8135   -0.9930    1.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119   -0.9958    1.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495   -1.7351    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224   -2.4546   -0.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -1.7289   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -2.4779   -1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -3.2953   -2.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808   -3.9418   -2.5477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526   -2.4851   -2.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910   -1.6885   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -1.7287   -2.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -0.9403   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268   -0.1270    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.6030    1.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -0.1177   -0.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    0.6505    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516   -0.2734    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    1.5822   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.8777    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876    0.5631    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    1.2728   -0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009    2.6027   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9288    3.2795    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    2.5876    1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    3.2401    2.7742 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.1268    4.4397    2.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    2.5701    3.9448 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.3175    1.2478    1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0151   -0.0886    2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5959   -1.1816    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674   -1.8779    2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479   -3.0774   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -0.7709   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158   -2.4421   -2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983   -2.1680   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    1.2286    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044   -0.6086   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468    0.1836    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295   -1.1956    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994    2.5811   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    1.6702   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007    1.2839   -1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -1.2126    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    0.7332   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    3.1372   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    4.3165    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    0.7104    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  3  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  2  0
 19  5  1  0
 28 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 28 47  1  0
M  CHG  2  25   1  27  -1
M  END
Download

3D SDF for HMDB0015657 (Nilvadipine)


  Mrv0541 02241212482D          

 28 29  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  3  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  CHG  2  20   1  22  -1
M  END
> <DATABASE_ID>
HMDB0015657

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3

> <INCHI_KEY>
FAIIFDPAEUKBEP-UHFFFAOYSA-N

> <FORMULA>
C19H19N3O6

> <MOLECULAR_WEIGHT>
385.3707

> <EXACT_MASS>
385.127385355

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.54152953866276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl 5-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.239046583333333

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.57259310117945

> <JCHEM_POLAR_SURFACE_AREA>
134.23999999999998

> <JCHEM_REFRACTIVITY>
101.79760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nilvadipine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015657 (Nilvadipine)

HMDB0015657
     RDKit          3D
Nilvadipine
 47 48  0  0  0  0  0  0  0  0999 V2000
   -4.8135   -0.9930    1.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119   -0.9958    1.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495   -1.7351    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224   -2.4546   -0.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -1.7289   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -2.4779   -1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -3.2953   -2.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808   -3.9418   -2.5477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526   -2.4851   -2.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910   -1.6885   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -1.7287   -2.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -0.9403   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268   -0.1270    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.6030    1.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -0.1177   -0.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    0.6505    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516   -0.2734    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    1.5822   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.8777    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876    0.5631    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    1.2728   -0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009    2.6027   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9288    3.2795    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    2.5876    1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    3.2401    2.7742 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.1268    4.4397    2.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    2.5701    3.9448 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.3175    1.2478    1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0151   -0.0886    2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5959   -1.1816    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674   -1.8779    2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479   -3.0774   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -0.7709   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158   -2.4421   -2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983   -2.1680   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    1.2286    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044   -0.6086   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468    0.1836    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295   -1.1956    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994    2.5811   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    1.6702   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007    1.2839   -1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -1.2126    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    0.7332   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    3.1372   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    4.3165    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    0.7104    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  3  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  2  0
 19  5  1  0
 28 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 28 47  1  0
M  CHG  2  25   1  27  -1
M  END
Download

PDB for HMDB0015657 (Nilvadipine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.667  -6.160   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       8.002  -4.620   0.000  0.00  0.00           N+1
HETATM   21  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O-1
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    4   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    3   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END
Download

3D PDB for HMDB0015657 (Nilvadipine)

COMPND    HMDB0015657
HETATM    1  C1  UNL     1      -4.813  -0.993   1.844  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.512  -0.996   1.284  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.150  -1.735   0.188  1.00  0.00           C  
HETATM    4  O2  UNL     1      -4.022  -2.455  -0.354  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.801  -1.729  -0.381  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.551  -2.478  -1.441  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.556  -3.295  -2.051  1.00  0.00           C  
HETATM    8  N1  UNL     1      -3.381  -3.942  -2.548  1.00  0.00           N  
HETATM    9  N2  UNL     1      -0.253  -2.485  -2.005  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.791  -1.688  -1.438  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.136  -1.729  -2.065  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.555  -0.940  -0.385  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.627  -0.127   0.191  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.429   0.603   1.205  1.00  0.00           O  
HETATM   15  O4  UNL     1       2.893  -0.118  -0.338  1.00  0.00           O  
HETATM   16  C10 UNL     1       3.969   0.651   0.179  1.00  0.00           C  
HETATM   17  C11 UNL     1       5.052  -0.273   0.642  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.427   1.582  -0.924  1.00  0.00           C  
HETATM   19  C13 UNL     1      -0.794  -0.878   0.271  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.188   0.563   0.298  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.438   1.273  -0.856  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.801   2.603  -0.824  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.929   3.279   0.364  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.682   2.588   1.535  1.00  0.00           C  
HETATM   25  N3  UNL     1      -1.801   3.240   2.774  1.00  0.00           N1+
HETATM   26  O5  UNL     1      -2.127   4.440   2.836  1.00  0.00           O  
HETATM   27  O6  UNL     1      -1.561   2.570   3.945  1.00  0.00           O1-
HETATM   28  C19 UNL     1      -1.317   1.248   1.489  1.00  0.00           C  
HETATM   29  H1  UNL     1      -5.015  -0.089   2.426  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.596  -1.182   1.067  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.867  -1.878   2.525  1.00  0.00           H  
HETATM   32  H4  UNL     1      -0.048  -3.077  -2.847  1.00  0.00           H  
HETATM   33  H5  UNL     1       2.425  -0.771  -2.497  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.116  -2.442  -2.946  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.898  -2.168  -1.390  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.614   1.229   1.066  1.00  0.00           H  
HETATM   37  H9  UNL     1       5.704  -0.609  -0.208  1.00  0.00           H  
HETATM   38  H10 UNL     1       5.747   0.184   1.377  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.629  -1.196   1.089  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.999   2.581  -0.696  1.00  0.00           H  
HETATM   41  H13 UNL     1       5.512   1.670  -1.001  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.001   1.284  -1.903  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.653  -1.213   1.318  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.336   0.733  -1.799  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.992   3.137  -1.753  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.215   4.316   0.326  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.125   0.710   2.414  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   19
CONECT    6    7    9
CONECT    7    8    8    8
CONECT    9   10   32
CONECT   10   11   12   12
CONECT   11   33   34   35
CONECT   12   13   19
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   18   36
CONECT   17   37   38   39
CONECT   18   40   41   42
CONECT   19   20   43
CONECT   20   21   21   28
CONECT   21   22   44
CONECT   22   23   23   45
CONECT   23   24   46
CONECT   24   25   28   28
CONECT   25   26   26   27
CONECT   28   47
END
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SMILES for HMDB0015657 (Nilvadipine)

COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N
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INCHI for HMDB0015657 (Nilvadipine)

InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
NivadilKegg
Klinge brand OF nilvadipineHMDB
Trommsdorff brand OF nilvadipineHMDB
5-Isopropyl-3-methyl-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinecarboxylateHMDB
Dolorgiet brand OF nilvadipineHMDB
EscorHMDB
Chemical FormulaC19H19N3O6
Average Molecular Weight385.3707
Monoisotopic Molecular Weight385.127385355
IUPAC Name3-methyl 5-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Traditional Namenilvadipine
CAS Registry Number75530-68-6
SMILES
COC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N
InChI Identifier
InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3
InChI KeyFAIIFDPAEUKBEP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentDihydropyridinecarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dihydropyridinecarboxylic acid derivative
  • Nitrobenzene
  • Nitroaromatic compound
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Vinylogous amide
  • Methyl ester
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Amino acid or derivatives
  • Carboxylic acid ester
  • C-nitro compound
  • Organic nitro compound
  • Carboxylic acid derivative
  • Secondary aliphatic amine
  • Enamine
  • Carbonitrile
  • Nitrile
  • Azacycle
  • Organic 1,3-dipolar compound
  • Organic oxoazanium
  • Secondary amine
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP2.97ALOGPS
logP2.24ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-0.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area134.24 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity101.8 m³·mol⁻¹ChemAxon
Polarizability37.54 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+193.16931661259
DarkChem[M-H]-188.71531661259
DeepCCS[M+H]+191.07730932474
DeepCCS[M-H]-188.25230932474
DeepCCS[M-2H]-222.40430932474
DeepCCS[M+Na]+198.55230932474
AllCCS[M+H]+189.032859911
AllCCS[M+H-H2O]+186.332859911
AllCCS[M+NH4]+191.632859911
AllCCS[M+Na]+192.332859911
AllCCS[M-H]-190.832859911
AllCCS[M+Na-2H]-190.932859911
AllCCS[M+HCOO]-191.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NilvadipineCOC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N3457.6Standard polar33892256
NilvadipineCOC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N2784.5Standard non polar33892256
NilvadipineCOC(=O)C1=C(NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N2852.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Nilvadipine,1TMS,isomer #1COC(=O)C1=C(C#N)N([Si](C)(C)C)C(C)=C(C(=O)OC(C)C)C1C1=CC=CC([N+](=O)[O-])=C12883.1Semi standard non polar33892256
Nilvadipine,1TMS,isomer #1COC(=O)C1=C(C#N)N([Si](C)(C)C)C(C)=C(C(=O)OC(C)C)C1C1=CC=CC([N+](=O)[O-])=C12641.4Standard non polar33892256
Nilvadipine,1TMS,isomer #1COC(=O)C1=C(C#N)N([Si](C)(C)C)C(C)=C(C(=O)OC(C)C)C1C1=CC=CC([N+](=O)[O-])=C14368.9Standard polar33892256
Nilvadipine,1TBDMS,isomer #1COC(=O)C1=C(C#N)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC(C)C)C1C1=CC=CC([N+](=O)[O-])=C13099.7Semi standard non polar33892256
Nilvadipine,1TBDMS,isomer #1COC(=O)C1=C(C#N)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC(C)C)C1C1=CC=CC([N+](=O)[O-])=C12843.9Standard non polar33892256
Nilvadipine,1TBDMS,isomer #1COC(=O)C1=C(C#N)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC(C)C)C1C1=CC=CC([N+](=O)[O-])=C14283.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nilvadipine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-8089000000-4e72729c0e1515bb01132017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nilvadipine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Nilvadipine , positive-QTOFsplash10-004i-0179000000-b1d9dd06d2542abddd3c2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nilvadipine 10V, Positive-QTOFsplash10-000i-0009000000-f28b9d6fbb31dcc2de462016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nilvadipine 20V, Positive-QTOFsplash10-000i-1009000000-1961eb7a6be9d2bd4cbe2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nilvadipine 40V, Positive-QTOFsplash10-03dl-9002000000-5550556075ee68fd88df2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nilvadipine 10V, Negative-QTOFsplash10-001i-1009000000-23b50a25ea3ee564f8862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nilvadipine 20V, Negative-QTOFsplash10-001i-4009000000-a76a7a460fa64ce96e4c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nilvadipine 40V, Negative-QTOFsplash10-0a4l-9000000000-acee76f365507640c2d52016-08-03Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB06712 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB06712 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB06712
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4338
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNilvadipine
METLIN IDNot Available
PubChem Compound4494
PDB IDNot Available
ChEBI ID618263
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Only showing the first 10 proteins. There are 13 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Cytochrome P450 3A4
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
2. Cytochrome P450 2C9
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:
CYP2C9
Uniprot ID:
P11712
Molecular weight:
55627.365
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
3. Cytochrome P450 2C19
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:
CYP2C19
Uniprot ID:
P33261
Molecular weight:
55944.565
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
4. Cytochrome P450 2E1
General function:
Involved in monooxygenase activity
Specific function:
Metabolizes several precarcinogens, drugs, and solvents to reactive metabolites. Inactivates a number of drugs and xenobiotics and also bioactivates many xenobiotic substrates to their hepatotoxic or carcinogenic forms.
Gene Name:
CYP2E1
Uniprot ID:
P05181
Molecular weight:
56848.42
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
5. Cytochrome P450 1A2
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:
CYP1A2
Uniprot ID:
P05177
Molecular weight:
58406.915
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
6. Cytochrome P450 2C8
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. In the epoxidation of arachidonic acid it generates only 14,15- and 11,12-cis-epoxyeicosatrienoic acids. It is the principal enzyme responsible for the metabolism the anti-cancer drug paclitaxel (taxol).
Gene Name:
CYP2C8
Uniprot ID:
P10632
Molecular weight:
55824.275
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
7. Cytochrome P450 2A6
General function:
Involved in monooxygenase activity
Specific function:
Exhibits a high coumarin 7-hydroxylase activity. Can act in the hydroxylation of the anti-cancer drugs cyclophosphamide and ifosphamide. Competent in the metabolic activation of aflatoxin B1. Constitutes the major nicotine C-oxidase. Acts as a 1,4-cineole 2-exo-monooxygenase. Possesses low phenacetin O-deethylation activity.
Gene Name:
CYP2A6
Uniprot ID:
P11509
Molecular weight:
56517.005
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
8. Voltage-dependent L-type calcium channel subunit alpha-1D
General function:
Involved in ion channel activity
Specific function:
Voltage-sensitive calcium channels (VSCC) mediate the entry of calcium ions into excitable cells and are also involved in a variety of calcium-dependent processes, including muscle contraction, hormone or neurotransmitter release, gene expression, cell motility, cell division and cell death. The isoform alpha-1D gives rise to L-type calcium currents. Long-lasting (L-type) calcium channels belong to the 'high-voltage activated' (HVA) group. They are blocked by dihydropyridines (DHP), phenylalkylamines, benzothiazepines, and by omega-agatoxin-IIIA (omega-Aga-IIIA). They are however insensitive to omega-conotoxin- GVIA (omega-CTx-GVIA) and omega-agatoxin-IVA (omega-Aga-IVA)
Gene Name:
CACNA1D
Uniprot ID:
Q01668
Molecular weight:
245138.8
References
  1. Sinnegger-Brauns MJ, Huber IG, Koschak A, Wild C, Obermair GJ, Einzinger U, Hoda JC, Sartori SB, Striessnig J: Expression and 1,4-dihydropyridine-binding properties of brain L-type calcium channel isoforms. Mol Pharmacol. 2009 Feb;75(2):407-14. doi: 10.1124/mol.108.049981. Epub 2008 Nov 24. [PubMed:19029287 ]
Enzyme Details
9. Voltage-dependent L-type calcium channel subunit alpha-1C
General function:
Involved in ion channel activity
Specific function:
Voltage-sensitive calcium channels (VSCC) mediate the entry of calcium ions into excitable cells and are also involved in a variety of calcium-dependent processes, including muscle contraction, hormone or neurotransmitter release, gene expression, cell motility, cell division and cell death. The isoform alpha-1C gives rise to L-type calcium currents. Long-lasting (L-type) calcium channels belong to the 'high-voltage activated' (HVA) group. They are blocked by dihydropyridines (DHP), phenylalkylamines, benzothiazepines, and by omega-agatoxin-IIIA (omega-Aga-IIIA). They are however insensitive to omega-conotoxin- GVIA (omega-CTx-GVIA) and omega-agatoxin-IVA (omega-Aga-IVA). Calcium channels containing the alpha-1C subunit play an important role in excitation-contraction coupling in the heart. The various isoforms display marked differences in the sensitivity to DHP compounds. Binding of calmodulin or CABP1 at the same regulatory sites results in an opposit effects on the channel function
Gene Name:
CACNA1C
Uniprot ID:
Q13936
Molecular weight:
248974.1
References
  1. Rosenthal J: Nilvadipine: profile of a new calcium antagonist. An overview. J Cardiovasc Pharmacol. 1994;24 Suppl 2:S92-107. [PubMed:7898101 ]
  2. Morel N, Buryi V, Feron O, Gomez JP, Christen MO, Godfraind T: The action of calcium channel blockers on recombinant L-type calcium channel alpha1-subunits. Br J Pharmacol. 1998 Nov;125(5):1005-12. [PubMed:9846638 ]
Enzyme Details
10. Voltage-dependent calcium channel subunit alpha-2/delta-1
General function:
Involved in metal ion binding
Specific function:
The alpha-2/delta subunit of voltage-dependent calcium channels regulates calcium current density and activation/inactivation kinetics of the calcium channel. Plays an important role in excitation-contraction coupling
Gene Name:
CACNA2D1
Uniprot ID:
P54289
Molecular weight:
124566.9
References
  1. Li GR, Deng XL, Sun H, Chung SS, Tse HF, Lau CP: Ion channels in mesenchymal stem cells from rat bone marrow. Stem Cells. 2006 Jun;24(6):1519-28. Epub 2006 Feb 16. [PubMed:16484345 ]
  2. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
  3. Araie M, Mayama C: Use of calcium channel blockers for glaucoma. Prog Retin Eye Res. 2011 Jan;30(1):54-71. doi: 10.1016/j.preteyeres.2010.09.002. Epub 2010 Oct 8. [PubMed:20933604 ]

Only showing the first 10 proteins. There are 13 proteins in total.

Show all enzymes and transporters