Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM50336080
Substrate
n/a
Meas. Tech.
ChEMBL_718098 (CHEMBL1671551)
IC50
1826±n/a nM
Citation
 Huang, C; Moree, WJ; Zamani-Kord, S; Li, BF; Tucci, FC; Malany, S; Wen, J; Wang, H; Hoare, SR; Yang, C; Madan, A; Crowe, PD; Beaton, G Influence of pKa on the biotransformation of indene H1-antihistamines by CYP2D6. Bioorg Med Chem Lett 21:947-51 (2011) [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:
BDBM50336080
Synonyms:
(R)-N-methyl-2-(3-(1-(pyrazin-2-yl)ethyl)-1H-inden-2-yl)-N-(thiophen-2-ylmethyl)ethanamine | CHEMBL1669419
Type:
Small organic molecule
Emp. Form.:
C23H25N3S
Mol. Mass.:
375.53
SMILES:
C[C@H](C1=C(CCN(C)Cc2cccs2)Cc2ccccc12)c1cnccn1 |r,c:2|
Structure:
Search PDB for entries with ligand similarity: