Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM298488
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:
BDBM298488
Synonyms:
US10125101, Example 38
Type:
Small organic molecule
Emp. Form.:
C32H35FN2O6S
Mol. Mass.:
594.694
SMILES:
Cc1cc(OCC2(O)CCS(=O)(=O)CC2)cc(C)c1-c1ccc(F)c2[C@@H](CCc12)Nc1ccc(nc1)[C@H]1C[C@@H]1C(O)=O |r,wU:36.40,25.32,wD:38.44,(-5.84,2.82,;-7.35,2.5,;-8.38,3.64,;-9.88,3.32,;-10.91,4.47,;-10.44,5.93,;-11.47,7.08,;-12.5,8.22,;-10.99,8.54,;-12.02,9.69,;-13.53,9.37,;-15.03,9.69,;-13.37,10.9,;-14,7.9,;-12.97,6.76,;-10.36,1.86,;-9.33,.71,;-9.8,-.75,;-7.82,1.04,;-6.79,-.11,;-7.27,-1.57,;-6.24,-2.72,;-4.73,-2.4,;-3.7,-3.54,;-4.25,-.93,;-2.85,-.31,;-3.01,1.22,;-4.51,1.54,;-5.28,.21,;-1.51,-1.08,;-.18,-.31,;-.18,1.23,;1.15,2,;2.49,1.23,;2.49,-.31,;1.15,-1.08,;3.82,2,;5.15,2.77,;5.15,1.23,;6.49,2,;7.82,1.23,;6.49,3.54,)|
Structure:
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