Reaction Details  Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM50301673
Substrate
n/a
Meas. Tech.
ChEMBL_600767 (CHEMBL1037479)
IC50
890±n/a nM
Citation
 Min, KH; Xia, Y; Kim, EK; Jin, Y; Kaur, N; Kim, ES; Kim, DK; Jung, HY; Choi, Y; Park, MK; Min, YK; Lee, K; Lee, K A novel class of highly potent multidrug resistance reversal agents: disubstituted adamantyl derivatives. Bioorg Med Chem Lett 19:5376-9 (2009) [PubMed]  Article
Target
Name:
Cytochrome P450 3A4
Synonyms:
Albendazole monooxygenase | Albendazole sulfoxidase | CP3A4_HUMAN | CYP3A3 | CYP3A4 | CYPIIIA3 | CYPIIIA4 | Cytochrome P450 3A3 | Cytochrome P450 3A4 (CYP3A4) | Cytochrome P450 HLp | Nifedipine oxidase | Quinine 3-monooxygenase | Taurochenodeoxycholate 6-alpha-hydroxylase
Type:
Enzyme
Mol. Mass.:
57349.57
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
503
Sequence:
MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA
  
Inhibitor
Name:
BDBM50301673
Synonyms:
3-[2-(4-{3-[4-(3-Methoxy-benzyl)-3,6-dihydro-2H-piperazine-1-carbonyl]-adamantan-1-yl}-phenoxy)-acetylamino]-benzoic acid methyl ester | CHEMBL570402
Type:
Small organic molecule
Emp. Form.:
C39H45N3O6
Mol. Mass.:
651.7911
SMILES:
COC(=O)c1cccc(NC(=O)COc2ccc(cc2)C23CC4CC(CC(C4)(C2)C(=O)N2CCN(Cc4ccc(OC)cc4)CC2)C3)c1 |TLB:46:20:27:23.24.25,17:20:27:23.24.25,17:20:27.22.23:25,THB:21:22:25:28.20.46,21:20:27.22.23:25,46:24:27:28.21.20|
Structure:
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