Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM253135
Substrate
n/a
Meas. Tech.
ChEMBL_1839576 (CHEMBL4339791)
IC50
>20000±n/a nM
Citation
 Duan, JJ; Lu, Z; Jiang, B; Stachura, S; Weigelt, CA; Sack, JS; Khan, J; Ruzanov, M; Galella, MA; Wu, DR; Yarde, M; Shen, DR; Shuster, DJ; Borowski, V; Xie, JH; Zhang, L; Vanteru, S; Gupta, AK; Mathur, A; Zhao, Q; Foster, W; Salter-Cid, LM; Carter, PH; Dhar, TGM Structure-based Discovery of Phenyl (3-Phenylpyrrolidin-3-yl)sulfones as Selective, Orally Active ROR?t Inverse Agonists. ACS Med Chem Lett 10:367-373 (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:
BDBM253135
Synonyms:
US9458171, 95
Type:
Small organic molecule
Emp. Form.:
C27H25F8NO5S
Mol. Mass.:
627.543
SMILES:
OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N1CC[C@](C1)(c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r,wU:14.17,3.2,wD:6.9,(.2,-10.82,;-.7,-9.58,;-2.23,-9.74,;-.07,-8.17,;-.98,-6.92,;-.35,-5.52,;1.18,-5.36,;2.08,-6.6,;1.46,-8.01,;1.8,-3.95,;3.34,-3.79,;.9,-2.7,;-.64,-2.7,;-1.12,-1.24,;.13,-.33,;1.38,-1.24,;-.9,.81,;-.43,2.28,;-1.46,3.42,;-2.96,3.1,;-3.44,1.64,;-2.41,.49,;-3.99,4.24,;-5.02,5.39,;-5.14,3.21,;-6.28,2.18,;-6.17,4.36,;-4.11,2.07,;-2.85,5.28,;-1.7,6.31,;-1.82,4.13,;-3.88,6.42,;1.16,.81,;2.3,-.22,;.02,1.84,;2.19,1.96,;1.71,3.42,;2.74,4.56,;4.25,4.24,;5.28,5.39,;4.73,2.78,;3.7,1.64,)|
Structure:
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