Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM50078058
Substrate
n/a
Meas. Tech.
ChEMBL_1471928 (CHEMBL3420843)
IC50
7000±n/a nM
Citation
 Takahashi, H; Riether, D; Bartolozzi, A; Bosanac, T; Berger, V; Binetti, R; Broadwater, J; Chen, Z; Crux, R; De Lombaert, S; Dave, R; Dines, JA; Fadra-Khan, T; Flegg, A; Garrigou, M; Hao, MH; Huber, J; Hutzler, JM; Kerr, S; Kotey, A; Liu, W; Lo, HY; Loke, PL; Mahaney, PE; Morwick, TM; Napier, S; Olague, A; Pack, E; Padyana, AK; Thomson, DS; Tye, H; Wu, L; Zindell, RM; Abeywardane, A; Simpson, T Synthesis, SAR, and series evolution of novel oxadiazole-containing 5-lipoxygenase activating protein inhibitors: discovery of 2-[4-(3-{(r)-1-[4-(2-amino-pyrimidin-5-yl)-phenyl]-1-cyclopropyl-ethyl}-[1,2,4]oxadiazol-5-yl)-pyrazol-1-yl]-N,N-dimethyl-acetamide (BI 665915). J Med Chem 58:1669-90 (2015) [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:
BDBM50078058
Synonyms:
CHEMBL3417509
Type:
Small organic molecule
Emp. Form.:
C23H26N8O
Mol. Mass.:
430.5055
SMILES:
CN(C)CCn1cc(cn1)-c1nc(no1)C1(CCC1)c1ccc(cc1)-c1cnc(N)nc1
Structure:
Search PDB for entries with ligand similarity: