Reaction Details  Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM50402074
Substrate
n/a
Meas. Tech.
ChEMBL_887146 (CHEMBL2214826)
IC50
>10000±n/a nM
Citation
 Labadie, S; Dragovich, PS; Barrett, K; Blair, WS; Bergeron, P; Chang, C; Deshmukh, G; Eigenbrot, C; Ghilardi, N; Gibbons, P; Hurley, CA; Johnson, A; Kenny, JR; Kohli, PB; Kulagowski, JJ; Liimatta, M; Lupardus, PJ; Mendonca, R; Murray, JM; Pulk, R; Shia, S; Steffek, M; Ubhayakar, S; Ultsch, M; van Abbema, A; Ward, S; Zak, M Structure-based discovery of C-2 substituted imidazo-pyrrolopyridine JAK1 inhibitors with improved selectivity over JAK2. Bioorg Med Chem Lett 22:7627-33 (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:
BDBM50402074
Synonyms:
CHEMBL2206059 | US10112907, Example 00024 | US10766894, Compound TABLE 1.9 | US11203595, TABLE 1.9
Type:
Small organic molecule
Emp. Form.:
C17H21N5O2S
Mol. Mass.:
359.446
SMILES:
CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2 |r|
Structure:
Search PDB for entries with ligand similarity: