Reaction Details Report a problem with these data
Target
Cytochrome P450 2C8
Ligand
BDBM50437205
Substrate
n/a
Meas. Tech.
ChEMBL_969694 (CHEMBL2403922)
IC50
21000±n/a nM
Citation
 Kassick, AJ; Jiang, J; Bunda, J; Wilson, D; Bao, J; Lu, H; Lin, P; Ball, RG; Doss, GA; Tong, X; Tsao, KL; Wang, H; Chicchi, G; Karanam, B; Tschirret-Guth, R; Samuel, K; Hora, DF; Kumar, S; Madeira, M; Eng, W; Hargreaves, R; Purcell, M; Gantert, L; Cook, J; DeVita, RJ; Mills, SG 2-[(3aR,4R,5S,7aS)-5-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy}-4-(2-methylphenyl)octahydro-2H-isoindol-2-yl]-1,3-oxazol-4(5H)-one: a potent human NK1 receptor antagonist with multiple clearance pathways. J Med Chem 56:5940-8 (2014) [PubMed]  Article 
Target
Name:
Cytochrome P450 2C8
Synonyms:
CP2C8_HUMAN | CYP2C8 | CYPIIC8 | Cytochrome P450 2C8 (CYP2C8) | P450 IIC2 | P450 MP-12/MP-20 | P450 form 1 | S-mephenytoin 4-hydroxylase
Type:
Protein
Mol. Mass.:
55839.23
Organism:
Homo sapiens (Human)
Description:
P10632
Residue:
490
Sequence:
MEPFVVLVLCLSFMLLFSLWRQSCRRRKLPPGPTPLPIIGNMLQIDVKDICKSFTNFSKVYGPVFTVYFGMNPIVVFHGYEAVKEALIDNGEEFSGRGNSPISQRITKGLGIISSNGKRWKEIRRFSLTTLRNFGMGKRSIEDRVQEEAHCLVEELRKTKASPCDPTFILGCAPCNVICSVVFQKRFDYKDQNFLTLMKRFNENFRILNSPWIQVCNNFPLLIDCFPGTHNKVLKNVALTRSYIREKVKEHQASLDVNNPRDFIDCFLIKMEQEKDNQKSEFNIENLVGTVADLFVAGTETTSTTLRYGLLLLLKHPEVTAKVQEEIDHVIGRHRSPCMQDRSHMPYTDAVVHEIQRYSDLVPTGVPHAVTTDTKFRNYLIPKGTTIMALLTSVLHDDKEFPNPNIFDPGHFLDKNGNFKKSDYFMPFSAGKRICAGEGLARMELFLFLTTILQNFNLKSVDDLKNLNTTAVTKGIVSLPPSYQICFIPV
  
Inhibitor
Name:
BDBM50437205
Synonyms:
CHEMBL2402572
Type:
Small organic molecule
Emp. Form.:
C28H28F6N2O4
Mol. Mass.:
570.5233
SMILES:
Cc1ccccc1[C@H]1[C@@H]2CN(C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1nc(O)co1 |r|
Structure:
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