Reaction Details Report a problem with these data
Target
Cytochrome P450 2C8
Ligand
BDBM298454
Substrate
n/a
Meas. Tech.
Inhibition of CYP-2C8
IC50
>50000±n/a nM
Citation
 Eckhardt, M; Wagner, H; Peters, S Indanylaminopyridylcyclopropanecarboxylic acids, pharmaceutical compositions and uses thereof US Patent  US10125101 Publication Date 11/13/2018 
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:
BDBM298454
Synonyms:
(1S,2S)-2-(5-{(R)-7-Fluoro-4-[4-(3-methanesulfonyl-propoxy)-2,6-dimethyl-phenyl]-indan-1-ylamino}-pyridin-2-yl)-cyclopropanecarboxylic acid | US10125101, Example 4
Type:
Small organic molecule
Emp. Form.:
C30H33FN2O5S
Mol. Mass.:
552.657
SMILES:
Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O |r,wU:33.36,22.28,wD:35.40,(-.98,1.28,;-2.47,.88,;-3.56,1.97,;-5.05,1.57,;-6.14,2.66,;-7.62,2.26,;-8.71,3.35,;-10.2,2.95,;-11.29,4.04,;-12.78,3.64,;-11.29,2.5,;-10.89,5.52,;-5.45,.08,;-4.36,-1.01,;-4.75,-2.5,;-2.87,-.61,;-1.78,-1.7,;-2.41,-3.11,;-1.5,-4.35,;.03,-4.19,;.8,-5.52,;.66,-2.78,;2.12,-2.31,;2.12,-.77,;.66,-.29,;-.25,-1.54,;3.44,-3.08,;4.77,-2.31,;6.11,-3.08,;7.44,-2.31,;7.44,-.77,;6.11,0,;4.77,-.77,;8.78,0,;10.11,.77,;10.11,-.77,;11.44,0,;12.78,-.77,;11.44,1.54,)|
Structure:
Search PDB for entries with ligand similarity: