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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2022-03-07 02:51:41 UTC
HMDB IDHMDB0014646
Secondary Accession Numbers
  • HMDB14646
Metabolite Identification
Common NameRitonavir
DescriptionRitonavir, also known as norvir or abbott 84538, belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids and derivatives. N-carbamoyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an carbamoyl group at its terminal nitrogen atom. Ritonavir is a moderately basic compound (based on its pKa). A CYP3A inhibitor and antiretroviral drug from the protease inhibitor class used to treat HIV infection and AIDS, it is often used as a fixed-dose combination with another protease inhibitor, lopinavir. Also used in combination with dasabuvir sodium hydrate, ombitasvir and paritaprevir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. An L-valine derivative that is L-valinamide in which alpha-amino group has been acylated by a methylcarbamoyl group and in which a hydrogen of the carboxamide amino group has been replaced by a (2R,4S,5S)-4-hydroxy-1,6-diphenyl-5-{amino}hexan-2-yl group.
Structure
Data?1582753203
Synonyms
ValueSource
NorvirKegg
Abbott 84538HMDB
538, ABTHMDB
ABT-538HMDB
ABT 538HMDB
Chemical FormulaC37H48N6O5S2
Average Molecular Weight720.944
Monoisotopic Molecular Weight720.312760056
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]carbamate
Traditional Nameritonavir
CAS Registry Number155213-67-5
SMILES
CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
InChI KeyNCDNCNXCDXHOMX-XGKFQTDJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids and derivatives. N-carbamoyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an carbamoyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-carbamoyl-alpha amino acids and derivatives
Alternative Parents
Substituents
  • Valine or derivatives
  • N-carbamoyl-alpha-amino acid or derivatives
  • Alpha-amino acid amide
  • Amphetamine or derivatives
  • 2,4-disubstituted 1,3-thiazole
  • Monocyclic benzene moiety
  • Fatty amide
  • Fatty acyl
  • N-acyl-amine
  • Benzenoid
  • Azole
  • Heteroaromatic compound
  • Carbamic acid ester
  • Thiazole
  • Carboxamide group
  • Urea
  • Carbonic acid derivative
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Organoheterocyclic compound
  • Azacycle
  • Alcohol
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0013 g/LNot Available
LogP3.9Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0013 g/LALOGPS
logP4.24ALOGPS
logP5.22ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)13.68ChemAxon
pKa (Strongest Basic)2.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area145.78 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity194.59 m³·mol⁻¹ChemAxon
Polarizability77.4 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+252.36430932474
DeepCCS[M-H]-250.53930932474
DeepCCS[M-2H]-284.3330932474
DeepCCS[M+Na]+258.10530932474
AllCCS[M+H]+267.132859911
AllCCS[M+H-H2O]+266.432859911
AllCCS[M+NH4]+267.632859911
AllCCS[M+Na]+267.832859911
AllCCS[M-H]-246.132859911
AllCCS[M+Na-2H]-250.532859911
AllCCS[M+HCOO]-255.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
RitonavirCC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C16033.9Standard polar33892256
RitonavirCC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C14024.1Standard non polar33892256
RitonavirCC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C15343.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ritonavir,2TMS,isomer #1CC(C)C1=NC(CN(C)C(=O)N([C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](O[Si](C)(C)C)[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)C(C)C)[Si](C)(C)C)=CS15214.2Semi standard non polar33892256
Ritonavir,2TMS,isomer #1CC(C)C1=NC(CN(C)C(=O)N([C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](O[Si](C)(C)C)[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)C(C)C)[Si](C)(C)C)=CS14234.1Standard non polar33892256
Ritonavir,2TMS,isomer #1CC(C)C1=NC(CN(C)C(=O)N([C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](O[Si](C)(C)C)[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)C(C)C)[Si](C)(C)C)=CS16830.0Standard polar33892256
Ritonavir,2TMS,isomer #2CC(C)C1=NC(CN(C)C(=O)N[C@H](C(=O)N([C@@H](CC2=CC=CC=C2)C[C@H](O[Si](C)(C)C)[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)[Si](C)(C)C)C(C)C)=CS15335.9Semi standard non polar33892256
Ritonavir,2TMS,isomer #2CC(C)C1=NC(CN(C)C(=O)N[C@H](C(=O)N([C@@H](CC2=CC=CC=C2)C[C@H](O[Si](C)(C)C)[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)[Si](C)(C)C)C(C)C)=CS14337.8Standard non polar33892256
Ritonavir,2TMS,isomer #2CC(C)C1=NC(CN(C)C(=O)N[C@H](C(=O)N([C@@H](CC2=CC=CC=C2)C[C@H](O[Si](C)(C)C)[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)[Si](C)(C)C)C(C)C)=CS16955.5Standard polar33892256
Ritonavir,2TMS,isomer #3CC(C)C1=NC(CN(C)C(=O)N[C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](O[Si](C)(C)C)[C@H](CC2=CC=CC=C2)N(C(=O)OCC2=CN=CS2)[Si](C)(C)C)C(C)C)=CS15315.1Semi standard non polar33892256
Ritonavir,2TMS,isomer #3CC(C)C1=NC(CN(C)C(=O)N[C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](O[Si](C)(C)C)[C@H](CC2=CC=CC=C2)N(C(=O)OCC2=CN=CS2)[Si](C)(C)C)C(C)C)=CS14324.9Standard non polar33892256
Ritonavir,2TMS,isomer #3CC(C)C1=NC(CN(C)C(=O)N[C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](O[Si](C)(C)C)[C@H](CC2=CC=CC=C2)N(C(=O)OCC2=CN=CS2)[Si](C)(C)C)C(C)C)=CS16936.2Standard polar33892256
Ritonavir,2TMS,isomer #4CC(C)C1=NC(CN(C)C(=O)N([C@H](C(=O)N([C@@H](CC2=CC=CC=C2)C[C@H](O)[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)[Si](C)(C)C)C(C)C)[Si](C)(C)C)=CS15166.2Semi standard non polar33892256
Ritonavir,2TMS,isomer #4CC(C)C1=NC(CN(C)C(=O)N([C@H](C(=O)N([C@@H](CC2=CC=CC=C2)C[C@H](O)[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)[Si](C)(C)C)C(C)C)[Si](C)(C)C)=CS14377.7Standard non polar33892256
Ritonavir,2TMS,isomer #4CC(C)C1=NC(CN(C)C(=O)N([C@H](C(=O)N([C@@H](CC2=CC=CC=C2)C[C@H](O)[C@H](CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)[Si](C)(C)C)C(C)C)[Si](C)(C)C)=CS16966.6Standard polar33892256
Ritonavir,2TMS,isomer #5CC(C)C1=NC(CN(C)C(=O)N([C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](O)[C@H](CC2=CC=CC=C2)N(C(=O)OCC2=CN=CS2)[Si](C)(C)C)C(C)C)[Si](C)(C)C)=CS15106.8Semi standard non polar33892256
Ritonavir,2TMS,isomer #5CC(C)C1=NC(CN(C)C(=O)N([C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](O)[C@H](CC2=CC=CC=C2)N(C(=O)OCC2=CN=CS2)[Si](C)(C)C)C(C)C)[Si](C)(C)C)=CS14362.3Standard non polar33892256
Ritonavir,2TMS,isomer #5CC(C)C1=NC(CN(C)C(=O)N([C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](O)[C@H](CC2=CC=CC=C2)N(C(=O)OCC2=CN=CS2)[Si](C)(C)C)C(C)C)[Si](C)(C)C)=CS16927.1Standard polar33892256
Ritonavir,2TMS,isomer #6CC(C)C1=NC(CN(C)C(=O)N[C@H](C(=O)N([C@@H](CC2=CC=CC=C2)C[C@H](O)[C@H](CC2=CC=CC=C2)N(C(=O)OCC2=CN=CS2)[Si](C)(C)C)[Si](C)(C)C)C(C)C)=CS15237.1Semi standard non polar33892256
Ritonavir,2TMS,isomer #6CC(C)C1=NC(CN(C)C(=O)N[C@H](C(=O)N([C@@H](CC2=CC=CC=C2)C[C@H](O)[C@H](CC2=CC=CC=C2)N(C(=O)OCC2=CN=CS2)[Si](C)(C)C)[Si](C)(C)C)C(C)C)=CS14451.6Standard non polar33892256
Ritonavir,2TMS,isomer #6CC(C)C1=NC(CN(C)C(=O)N[C@H](C(=O)N([C@@H](CC2=CC=CC=C2)C[C@H](O)[C@H](CC2=CC=CC=C2)N(C(=O)OCC2=CN=CS2)[Si](C)(C)C)[Si](C)(C)C)C(C)C)=CS17046.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ritonavir GC-MS (Non-derivatized) - 70eV, Positivesplash10-00mp-8670529100-3954882109d6e535e5912017-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ritonavir GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ritonavir GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ritonavir GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ritonavir GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ritonavir GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ritonavir GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ritonavir GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ritonavir GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir LC-ESI-qTof , Positive-QTOFsplash10-0006-0000040900-e9dc614463601a1c3dd22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 50V, Positive-QTOFsplash10-0002-0920000000-fb7e9eec3c4517a4ccfd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 35V, Negative-QTOFsplash10-0r0r-0000209000-f8dc66aebfcb8d1ee7822021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 50V, Positive-QTOFsplash10-0005-0920000000-c12cee7c411b890702362021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 10V, Positive-QTOFsplash10-00di-0010000900-3ae7e7ad9d57c22d39322021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 30V, Positive-QTOFsplash10-00kb-0290000000-6a3201b00601db4afaa02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 20V, Positive-QTOFsplash10-0002-0090100100-4cc1c98991c6a5a6480b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 10V, Positive-QTOFsplash10-00di-0010000900-452a2165cb00b246b72f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 20V, Positive-QTOFsplash10-0002-0090100100-c780572b42bde0af761c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 35V, Positive-QTOFsplash10-00r2-0890300200-f59b087405b85f1cbc702021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 40V, Positive-QTOFsplash10-014j-0690000000-5e0ee9913c1179bd89cb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 40V, Positive-QTOFsplash10-014j-0790000000-e670b81ff961dafdfef12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 30V, Positive-QTOFsplash10-00kb-0190000000-1d9d5de9325419431bdd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ritonavir 40V, Positive-QTOFsplash10-014j-0690000000-087c73e8813347d6d3092021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ritonavir 10V, Positive-QTOFsplash10-0fk9-0920411700-c3a50f415656af90e59a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ritonavir 20V, Positive-QTOFsplash10-00dl-0920200000-79927271b2c0e85fc1c32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ritonavir 40V, Positive-QTOFsplash10-0006-3920000000-99a4f5a7ce28f04a27162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ritonavir 10V, Negative-QTOFsplash10-0uxr-3910025300-6c62c0d75b7173f916462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ritonavir 20V, Negative-QTOFsplash10-0udi-5932147200-a639a1bd59a42a4457592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ritonavir 40V, Negative-QTOFsplash10-000i-9000000000-4825afefb6430d347a1a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ritonavir 10V, Negative-QTOFsplash10-02t9-1453012900-64ecb833a96b77ff28e52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ritonavir 20V, Negative-QTOFsplash10-000f-9205513200-af07698041b04b491aa12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ritonavir 40V, Negative-QTOFsplash10-06uu-4900002000-6dededfdad35042e50022021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ritonavir 10V, Positive-QTOFsplash10-00xr-0790100200-ff28547a81851ed152692021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ritonavir 20V, Positive-QTOFsplash10-006x-1910000000-7d5614dc0ce74add538a2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00503 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00503 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00503
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID347980
KEGG Compound IDC07240
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkRitonavir
METLIN IDNot Available
PubChem Compound392622
PDB IDNot Available
ChEBI ID45409
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 16 proteins in total.

Enzymes

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. Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
  2. 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 ]
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 ]
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 ]
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 ]
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:
CYP2D6
Uniprot ID:
P10635
Molecular weight:
55768.94
References
  1. Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
  2. 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 ]
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. Acts as a 1,4-cineole 2-exo-monooxygenase.
Gene Name:
CYP2B6
Uniprot ID:
P20813
Molecular weight:
56277.81
References
  1. Tanabe M, Hashimoto M, Ono H: Imidazoline I(1) receptor-mediated reduction of muscle rigidity in the reserpine-treated murine model of Parkinson's disease. Eur J Pharmacol. 2008 Jul 28;589(1-3):102-5. doi: 10.1016/j.ejphar.2008.06.013. Epub 2008 Jun 7. [PubMed:18602099 ]
  2. 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 ]
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.
Gene Name:
CYP3A5
Uniprot ID:
P20815
Molecular weight:
57108.065
References
  1. Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
  2. 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 ]
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.
Gene Name:
CYP3A7
Uniprot ID:
P24462
Molecular weight:
57525.03
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 ]
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 ]
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. Walsky RL, Gaman EA, Obach RS: Examination of 209 drugs for inhibition of cytochrome P450 2C8. J Clin Pharmacol. 2005 Jan;45(1):68-78. [PubMed:15601807 ]
  2. 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 ]

Transporters

General function:
Involved in transporter activity
Specific function:
Mediates the Na(+)-independent transport of organic anions such as pravastatin, taurocholate, methotrexate, dehydroepiandrosterone sulfate, 17-beta-glucuronosyl estradiol, estrone sulfate, prostaglandin E2, thromboxane B2, leukotriene C3, leukotriene E4, thyroxine and triiodothyronine. May play an important role in the clearance of bile acids and organic anions from the liver
Gene Name:
SLCO1B1
Uniprot ID:
Q9Y6L6
Molecular weight:
76448.0
References
  1. Tirona RG, Leake BF, Wolkoff AW, Kim RB: Human organic anion transporting polypeptide-C (SLC21A6) is a major determinant of rifampin-mediated pregnane X receptor activation. J Pharmacol Exp Ther. 2003 Jan;304(1):223-8. [PubMed:12490595 ]
General function:
Involved in ATP binding
Specific function:
Mediates hepatobiliary excretion of numerous organic anions. May function as a cellular cisplatin transporter
Gene Name:
ABCC2
Uniprot ID:
Q92887
Molecular weight:
174205.6
References
  1. Dussault I, Lin M, Hollister K, Wang EH, Synold TW, Forman BM: Peptide mimetic HIV protease inhibitors are ligands for the orphan receptor SXR. J Biol Chem. 2001 Sep 7;276(36):33309-12. Epub 2001 Jul 20. [PubMed:11466304 ]
  2. Huisman MT, Smit JW, Crommentuyn KM, Zelcer N, Wiltshire HR, Beijnen JH, Schinkel AH: Multidrug resistance protein 2 (MRP2) transports HIV protease inhibitors, and transport can be enhanced by other drugs. AIDS. 2002 Nov 22;16(17):2295-301. [PubMed:12441801 ]
General function:
Involved in ATP binding
Specific function:
Mediates export of organic anions and drugs from the cytoplasm. Mediates ATP-dependent transport of glutathione and glutathione conjugates, leukotriene C4, estradiol-17-beta-o- glucuronide, methotrexate, antiviral drugs and other xenobiotics. Confers resistance to anticancer drugs. Hydrolyzes ATP with low efficiency
Gene Name:
ABCC1
Uniprot ID:
P33527
Molecular weight:
171589.5
References
  1. Perloff MD, Von Moltke LL, Marchand JE, Greenblatt DJ: Ritonavir induces P-glycoprotein expression, multidrug resistance-associated protein (MRP1) expression, and drug transporter-mediated activity in a human intestinal cell line. J Pharm Sci. 2001 Nov;90(11):1829-37. [PubMed:11745741 ]
  2. Olson DP, Scadden DT, D'Aquila RT, De Pasquale MP: The protease inhibitor ritonavir inhibits the functional activity of the multidrug resistance related-protein 1 (MRP-1). AIDS. 2002 Sep 6;16(13):1743-7. [PubMed:12218384 ]
General function:
Involved in ATP binding
Specific function:
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:
ABCB1
Uniprot ID:
P08183
Molecular weight:
141477.3
References
  1. Perloff MD, Von Moltke LL, Marchand JE, Greenblatt DJ: Ritonavir induces P-glycoprotein expression, multidrug resistance-associated protein (MRP1) expression, and drug transporter-mediated activity in a human intestinal cell line. J Pharm Sci. 2001 Nov;90(11):1829-37. [PubMed:11745741 ]
  2. Choo EF, Leake B, Wandel C, Imamura H, Wood AJ, Wilkinson GR, Kim RB: Pharmacological inhibition of P-glycoprotein transport enhances the distribution of HIV-1 protease inhibitors into brain and testes. Drug Metab Dispos. 2000 Jun;28(6):655-60. [PubMed:10820137 ]
  3. Kumar S, Kwei GY, Poon GK, Iliff SA, Wang Y, Chen Q, Franklin RB, Didolkar V, Wang RW, Yamazaki M, Chiu SH, Lin JH, Pearson PG, Baillie TA: Pharmacokinetics and interactions of a novel antagonist of chemokine receptor 5 (CCR5) with ritonavir in rats and monkeys: role of CYP3A and P-glycoprotein. J Pharmacol Exp Ther. 2003 Mar;304(3):1161-71. [PubMed:12604693 ]
  4. Schwab D, Fischer H, Tabatabaei A, Poli S, Huwyler J: Comparison of in vitro P-glycoprotein screening assays: recommendations for their use in drug discovery. J Med Chem. 2003 Apr 24;46(9):1716-25. [PubMed:12699389 ]
  5. Yamazaki M, Neway WE, Ohe T, Chen I, Rowe JF, Hochman JH, Chiba M, Lin JH: In vitro substrate identification studies for p-glycoprotein-mediated transport: species difference and predictability of in vivo results. J Pharmacol Exp Ther. 2001 Mar;296(3):723-35. [PubMed:11181899 ]
  6. Huisman MT, Smit JW, Wiltshire HR, Hoetelmans RM, Beijnen JH, Schinkel AH: P-glycoprotein limits oral availability, brain, and fetal penetration of saquinavir even with high doses of ritonavir. Mol Pharmacol. 2001 Apr;59(4):806-13. [PubMed:11259625 ]
  7. Troutman MD, Thakker DR: Novel experimental parameters to quantify the modulation of absorptive and secretory transport of compounds by P-glycoprotein in cell culture models of intestinal epithelium. Pharm Res. 2003 Aug;20(8):1210-24. [PubMed:12948019 ]
  8. Adachi Y, Suzuki H, Sugiyama Y: Comparative studies on in vitro methods for evaluating in vivo function of MDR1 P-glycoprotein. Pharm Res. 2001 Dec;18(12):1660-8. [PubMed:11785684 ]
General function:
Involved in ATP binding
Specific function:
Xenobiotic transporter that may play an important role in the exclusion of xenobiotics from the brain. May be involved in brain-to-blood efflux. Appears to play a major role in the multidrug resistance phenotype of several cancer cell lines. When overexpressed, the transfected cells become resistant to mitoxantrone, daunorubicin and doxorubicin, display diminished intracellular accumulation of daunorubicin, and manifest an ATP- dependent increase in the efflux of rhodamine 123
Gene Name:
ABCG2
Uniprot ID:
Q9UNQ0
Molecular weight:
72313.5
References
  1. Gupta A, Zhang Y, Unadkat JD, Mao Q: HIV protease inhibitors are inhibitors but not substrates of the human breast cancer resistance protein (BCRP/ABCG2). J Pharmacol Exp Ther. 2004 Jul;310(1):334-41. Epub 2004 Mar 8. [PubMed:15007102 ]
General function:
Involved in transporter activity
Specific function:
Mediates the Na(+)-independent transport of organic anions such as sulfobromophthalein (BSP) and conjugated (taurocholate) and unconjugated (cholate) bile acids
Gene Name:
SLCO1A2
Uniprot ID:
P46721
Molecular weight:
74144.1
References
  1. Cvetkovic M, Leake B, Fromm MF, Wilkinson GR, Kim RB: OATP and P-glycoprotein transporters mediate the cellular uptake and excretion of fexofenadine. Drug Metab Dispos. 1999 Aug;27(8):866-71. [PubMed:10421612 ]

Only showing the first 10 proteins. There are 16 proteins in total.