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Target
Cytochrome P450 3A4
Ligand
BDBM50516678
Substrate
n/a
Meas. Tech.
ChEMBL_1866425 (CHEMBL4367400)
IC50
>30000±n/a nM
Citation
 Haile, PA; Casillas, LN; Votta, BJ; Wang, GZ; Charnley, AK; Dong, X; Bury, MJ; Romano, JJ; Mehlmann, JF; King, BW; Erhard, KF; Hanning, CR; Lipshutz, DB; Desai, BM; Capriotti, CA; Schaeffer, MC; Berger, SB; Mahajan, MK; Reilly, MA; Nagilla, R; Rivera, EJ; Sun, HH; Kenna, JK; Beal, AM; Ouellette, MT; Kelly, M; Stemp, G; Convery, MA; Vossenkämper, A; MacDonald, TT; Gough, PJ; Bertin, J; Marquis, RW Discovery of a First-in-Class Receptor Interacting Protein 2 (RIP2) Kinase Specific Clinical Candidate, 2-((4-(Benzo[ J Med Chem 62:6482-6494 (2019) [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:
BDBM50516678
Synonyms:
CHEMBL4516875
Type:
Small organic molecule
Emp. Form.:
C21H25CaN4O7PS2
Mol. Mass.:
580.628
SMILES:
[Ca;v2].[#6]C([#6])([#6])S(=O)(=O)c1cc2c(-[#7]-c3ccc4scnc4c3)ncnc2cc1-[#8]-[#6]-[#6]-[#8]P([#8])([#8])=O
Structure:
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