Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM298456
Substrate
n/a
Meas. Tech.
Inhibition of CYP-2C9
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 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:
BDBM298456
Synonyms:
(1S,2S)-2-(5-{(R)-4-[2,6-Dimethyl-4-(2-methyl-2H-tetrazol-5-yl)-phenyl]-indan-1-ylamino}-pyridin-2-yl)-cyclopropanecarboxylic acid | US10125101, Example 6
Type:
Small organic molecule
Emp. Form.:
C28H27FN6O2
Mol. Mass.:
498.5514
SMILES:
Cc1cc(cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O)-c1nnn(C)n1 |r,wU:25.28,14.20,wD:27.32,(-3.29,.75,;-4.78,.36,;-5.87,1.44,;-7.36,1.05,;-7.76,-.44,;-6.67,-1.53,;-7.07,-3.02,;-5.18,-1.13,;-4.09,-2.22,;-4.72,-3.63,;-3.81,-4.87,;-2.28,-4.71,;-1.51,-6.05,;-1.65,-3.31,;-.19,-2.83,;-.19,-1.29,;-1.65,-.81,;-2.56,-2.06,;1.13,-3.6,;2.46,-2.83,;3.8,-3.6,;5.13,-2.83,;5.13,-1.29,;3.8,-.52,;2.46,-1.29,;6.46,-.52,;7.8,.25,;7.8,-1.29,;9.13,-.52,;10.46,-1.29,;9.13,1.02,;-8.45,2.14,;-9.99,2.14,;-10.46,3.6,;-9.22,4.51,;-9.22,6.05,;-7.97,3.6,)|
Structure:
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