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Target
Cytochrome P450 3A4
Ligand
BDBM50614666
Substrate
n/a
Meas. Tech.
ChEMBL_2298109
IC50
40000±n/a nM
Citation
 Jurica, EA; Wu, X; Williams, KN; Haque, LE; Rampulla, RA; Mathur, A; Zhou, M; Cao, G; Cai, H; Wang, T; Liu, H; Xu, C; Kunselman, LK; Antrilli, TM; Hicks, MB; Sun, Q; Dierks, EA; Apedo, A; Moore, DB; Foster, KA; Cvijic, ME; Panemangalore, R; Khandelwal, P; Wilkes, JJ; Zinker, BA; Robertson, DG; Janovitz, EB; Galella, M; Li, YX; Li, J; Ramar, T; Jalagam, PR; Jayaram, R; Whaley, JM; Barrish, JC; Robl, JA; Ewing, WR; Ellsworth, BA Optimization of physicochemical properties of pyrrolidine GPR40 AgoPAMs results in a differentiated profile with improved pharmacokinetics and reduced off-target activities. Bioorg Med Chem 85:0 (2023) [PubMed]
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:
BDBM50614666
Synonyms:
CHEMBL5285988
Type:
Small organic molecule
Emp. Form.:
C29H40ClN3O6
Mol. Mass.:
562.097
SMILES:
COCCCO[C@H]1CN([C@@H](CC(O)=O)[C@@H]1C)c1ccc(O[C@@H]2CCN(C[C@H]2C)c2cc(OC)ncc2Cl)cc1 |r|
Structure:
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