Target
Cytochrome P450 3A4
Ligand
BDBM50133595
Substrate
n/a
Meas. Tech.
ChEMBL_1526174 (CHEMBL3636699)
IC50
>100000±n/a nM
Citation
 Ruggeri, RBBuckbinder, LBagley, SWCarpino, PAConn, ELDowling, MSFernando, DPJiao, WKung, DWOrr, STQi, YRocke, BNSmith, AWarmus, JSZhang, YBowles, DWidlicka, DWEng, HRyder, TSharma, RWolford, AOkerberg, CWalters, KMaurer, TSZhang, YBonin, PDSpath, SNXing, GHepworth, DAhn, KKalgutkar, AS Discovery of 2-(6-(5-Chloro-2-methoxyphenyl)-4-oxo-2-thioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide (PF-06282999): A Highly Selective Mechanism-Based Myeloperoxidase Inhibitor for the Treatment of Cardiovascular Diseases. J Med Chem 58:8513-28 (2015) [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:
BDBM50133595
Synonyms:
CHEMBL3633460
Type:
Small organic molecule
Emp. Form.:
C13H12ClN3O3S
Mol. Mass.:
325.771
SMILES:
COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O
Structure:
Search PDB for entries with ligand similarity: