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Target
Cytochrome P450 3A4
Ligand
BDBM50600846
Substrate
n/a
Meas. Tech.
ChEMBL_2235316 (CHEMBL5149088)
IC50
>20000±n/a nM
Citation
 Heinrich, T; Peterson, C; Schneider, R; Garg, S; Schwarz, D; Gunera, J; Seshire, A; Kötzner, L; Schlesiger, S; Musil, D; Schilke, H; Doerfel, B; Diehl, P; Böpple, P; Lemos, AR; Sousa, PMF; Freire, F; Bandeiras, TM; Carswell, E; Pearson, N; Sirohi, S; Hooker, M; Trivier, E; Broome, R; Balsiger, A; Crowden, A; Dillon, C; Wienke, D Optimization of TEAD P-Site Binding Fragment Hit into In Vivo Active Lead  J Med Chem 65:9206-9229 (2022) [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:
BDBM50600846
Synonyms:
CHEMBL5170406
Type:
Small organic molecule
Emp. Form.:
C18H12F3N3O2
Mol. Mass.:
359.302
SMILES:
Cn1cc2c3cc(ccc3n(-c3ccc(cc3)C(F)(F)F)c2n1)C(O)=O
Structure:
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