Reaction Details Report a problem with these data
Target
Cytochrome P450 2C8
Ligand
BDBM50523014
Substrate
n/a
Meas. Tech.
ChEMBL_1888856 (CHEMBL4390533)
IC50
>50000±n/a nM
Citation
 Harada, K; Mizukami, J; Watanabe, T; Mori, G; Ubukata, M; Suwa, K; Fukuda, S; Negoro, T; Sato, M; Inaba, T Optimization of oxadiazole derivatives with a spirocyclic cyclohexane structure as novel GPR119 agonists. Bioorg Med Chem Lett 29:2100-2106 (2019) [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:
BDBM50523014
Synonyms:
CHEMBL4548931
Type:
Small organic molecule
Emp. Form.:
C22H26F4N2O5S
Mol. Mass.:
506.511
SMILES:
C[C@@H](O[C@H]1CC[C@@]2(CC1)CCC(F)(F)CO2)c1nc(no1)-c1cc(F)c(CS(C)(=O)=O)c(F)c1 |r,wU:6.16,3.2,1.0,(20.11,-34.06,;20.13,-35.61,;21.54,-36.23,;22.79,-35.33,;22.63,-33.79,;23.89,-32.89,;25.31,-33.52,;25.45,-35.06,;24.21,-35.96,;26.63,-34.29,;27.95,-33.52,;27.96,-31.99,;28.72,-30.66,;29.5,-31.98,;26.64,-31.23,;25.3,-31.99,;18.89,-36.51,;17.42,-36.03,;16.51,-37.29,;17.42,-38.54,;18.88,-38.05,;14.96,-37.28,;14.2,-38.62,;12.65,-38.62,;11.88,-39.95,;11.88,-37.29,;10.34,-37.29,;9.56,-35.96,;8.03,-35.97,;9.96,-34.47,;11.05,-35.56,;12.65,-35.95,;11.87,-34.63,;14.19,-35.95,)|
Structure:
Search PDB for entries with ligand similarity: