Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM50198325
Substrate
n/a
Meas. Tech.
ChEMBL_1620544 (CHEMBL3862827)
EC50
2000±n/a nM
Citation
 Sun, LQ; Mull, E; Zheng, B; D'Andrea, S; Zhao, Q; Wang, AX; Sin, N; Venables, BL; Sit, SY; Chen, Y; Chen, J; Cocuzza, A; Bilder, DM; Mathur, A; Rampulla, R; Chen, BC; Palani, T; Ganesan, S; Arunachalam, PN; Falk, P; Levine, S; Chen, C; Friborg, J; Yu, F; Hernandez, D; Sheaffer, AK; Knipe, JO; Han, YH; Schartman, R; Donoso, M; Mosure, K; Sinz, MW; Zvyaga, T; Rajamani, R; Kish, K; Tredup, J; Klei, HE; Gao, Q; Ng, A; Mueller, L; Grasela, DM; Adams, S; Loy, J; Levesque, PC; Sun, H; Shi, H; Sun, L; Warner, W; Li, D; Zhu, J; Wang, YK; Fang, H; Cockett, MI; Meanwell, NA; McPhee, F; Scola, PM Discovery of a Potent Acyclic, Tripeptidic, Acyl Sulfonamide Inhibitor of Hepatitis C Virus NS3 Protease as a Back-up to Asunaprevir with the Potential for Once-Daily Dosing. J Med Chem 59:8042-60 (2016) [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:
BDBM50198325
Synonyms:
CHEMBL3941014
Type:
Small organic molecule
Emp. Form.:
C38H48ClN5O9S
Mol. Mass.:
786.334
SMILES:
[H][C@@]12C[C@]1([H])C[C@@H](C2)OC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C1CC1)C(=O)NS(=O)(=O)C1CC1)Oc1ncc(OC)c2ccc(Cl)cc12)C(C)(C)C |r|
Structure:
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