Target
Cytochrome P450 3A4
Ligand
BDBM50394917
Substrate
n/a
Meas. Tech.
ChEMBL_860549 (CHEMBL2167123)
Ki
78000±n/a nM
Citation
 Safina, BSBaker, SBaumgardner, MBlaney, PMChan, BKChen, YHCartwright, MWCastanedo, GChabot, CCheguillaume, AJGoldsmith, PGoldstein, DMGoyal, BHancox, THanda, RKIyer, PSKaur, JKondru, RKenny, JRKrintel, SLLi, JLesnick, JLucas, MCLewis, CMukadam, SMurray, JNadin, AJNonomiya, JPadilla, FPalmer, WSPang, JPegg, NPrice, SReif, KSalphati, LSavy, PASeward, EMShuttleworth, SSohal, SSweeney, ZKTay, STivitmahaisoon, PWaszkowycz, BWei, BYue, QZhang, CSutherlin, DP Discovery of novel PI3-kinased specific inhibitors for the treatment of rheumatoid arthritis: taming CYP3A4 time-dependent inhibition. J Med Chem 55:5887-900 (2012) [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:
BDBM50394917
Synonyms:
CHEMBL2165505
Type:
Small organic molecule
Emp. Form.:
C26H29FN6O2S
Mol. Mass.:
508.611
SMILES:
Fc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2sc(CN3CCN4CCOC[C@H]4C3)cc2n1 |r|
Structure:
Search PDB for entries with ligand similarity: