Target
Cytochrome P450 3A4
Ligand
BDBM50394918
Substrate
n/a
Meas. Tech.
ChEMBL_860549 (CHEMBL2167123)
Ki
6600±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:
BDBM50394918
Synonyms:
CHEMBL2165504
Type:
Small organic molecule
Emp. Form.:
C27H32FN7O2S
Mol. Mass.:
537.652
SMILES:
CC(C)(N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2c(F)ccc3[nH]ccc23)CC1)C(N)=O
Structure:
Search PDB for entries with ligand similarity: