Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM50350728
Substrate
n/a
Meas. Tech.
ChEMBL_762992 (CHEMBL1820809)
IC50
800±n/a nM
Citation
 Bengtsson, C; Blaho, S; Saitton, DB; Brickmann, K; Broddefalk, J; Davidsson, O; Drmota, T; Folmer, R; Hallberg, K; Hallén, S; Hovland, R; Isin, E; Johannesson, P; Kull, B; Larsson, LO; Löfgren, L; Nilsson, KE; Noeske, T; Oakes, N; Plowright, AT; Schnecke, V; Ståhlberg, P; Sörme, P; Wan, H; Wellner, E; Oster, L Design of small molecule inhibitors of acetyl-CoA carboxylase 1 and 2 showing reduction of hepatic malonyl-CoA levels in vivo in obese Zucker rats. Bioorg Med Chem 19:3039-53 (2011) [PubMed]  Article 
Target
Name:
Cytochrome P450 2C9
Synonyms:
(R)-limonene 6-monooxygenase | (S)-limonene 6-monooxygenase | CP2C9_HUMAN | CYP2C10 | CYP2C9 | CYPIIC9 | Cytochrome P450 2C9 (CYP2C9 ) | Cytochrome P450 2C9 (CYP2C9) | P-450MP | P450 MP-4/MP-8 | P450 PB-1 | S-mephenytoin 4-hydroxylase
Type:
Enzyme
Mol. Mass.:
55636.33
Organism:
Homo sapiens (Human)
Description:
P11712
Residue:
490
Sequence:
MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV
  
Inhibitor
Name:
BDBM50350728
Synonyms:
CHEMBL1818291
Type:
Small organic molecule
Emp. Form.:
C30H38N4O3
Mol. Mass.:
502.6477
SMILES:
CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)-c2cccc(CN)c2)CC1 |r,wU:9.8,wD:12.12,(-10.3,5.18,;-8.97,5.96,;-8.98,7.5,;-10.31,6.73,;-7.64,5.19,;-6.3,5.97,;-6.31,7.51,;-4.97,5.2,;-4.96,3.66,;-3.63,2.89,;-2.3,3.67,;-.97,2.89,;-.97,1.35,;.37,.58,;.36,-.96,;1.7,-1.73,;3.03,-.96,;1.69,-3.27,;3.02,-4.03,;3.03,-5.57,;1.69,-6.35,;.36,-5.58,;-.97,-6.33,;-2.29,-5.57,;-2.29,-4.03,;-.96,-3.27,;.36,-4.04,;4.36,-6.34,;4.36,-7.88,;5.69,-8.65,;7.03,-7.87,;7.02,-6.33,;8.35,-5.55,;9.69,-6.31,;5.68,-5.56,;-2.3,.59,;-3.63,1.35,)|
Structure:
Search PDB for entries with ligand similarity: