Reaction Details Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM50219566
Substrate
n/a
Meas. Tech.
ChEMBL_445840 (CHEMBL896134)
IC50
>500000±n/a nM
Citation
 Wilson, DP; Wan, ZK; Xu, WX; Kirincich, SJ; Follows, BC; Joseph-McCarthy, D; Foreman, K; Moretto, A; Wu, J; Zhu, M; Binnun, E; Zhang, YL; Tam, M; Erbe, DV; Tobin, J; Xu, X; Leung, L; Shilling, A; Tam, SY; Mansour, TS; Lee, J Structure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site. J Med Chem 50:4681-98 (2007) [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:
BDBM50219566
Synonyms:
4-bromo-3-carboxymethoxy-5-[3-(1-phenylmethanesulfonylpiperidin-4-ylamino)phenyl]thiophene-2-carboxylic acid | 5-(3-(1-(benzylsulfonyl)piperidin-4-ylamino)phenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid | 5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID | CHEMBL541214
Type:
Small organic molecule
Emp. Form.:
C25H25BrN2O7S2
Mol. Mass.:
609.509
SMILES:
OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NC2CCN(CC2)S(=O)(=O)Cc2ccccc2)c1
Structure:
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