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Target
Cytochrome P450 3A4
Ligand
BDBM50511729
Substrate
n/a
Meas. Tech.
ChEMBL_1845477 (CHEMBL4345904)
IC50
1600±n/a nM
Citation
 Parr, BT; Pastor, R; Sellers, BD; Pei, Z; Jaipuri, FA; Castanedo, GM; Gazzard, L; Kumar, S; Li, X; Liu, W; Mendonca, R; Pavana, RK; Potturi, H; Shao, C; Velvadapu, V; Waldo, JP; Wu, G; Yuen, PW; Zhang, Z; Zhang, Y; Harris, SF; Oh, AJ; DiPasquale, A; Dement, K; La, H; Goon, L; Gustafson, A; VanderPorten, EC; Mautino, MR; Liu, Y Implementation of the CYP Index for the Design of Selective Tryptophan-2,3-dioxygenase Inhibitors. ACS Med Chem Lett 11:541-549 (2020) [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:
BDBM50511729
Synonyms:
CHEMBL4589215
Type:
Small organic molecule
Emp. Form.:
C22H23N2O2P
Mol. Mass.:
378.404
SMILES:
[H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCc2ccc(cc2[C@H]1O)P(C)(C)=O |r|
Structure:
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