Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM190404
Substrate
US9180183, MFC
Meas. Tech.
Fluorescent High Throughput P450 Assays
Temperature
310.15±n/a K
IC50
33400±300 nM
Comments
extracted
Citation
 Maj, R; Pattarino, F; Mura, E; Barberis, A Phospholipid drug analogs US Patent  US9180183 Publication Date 11/10/2015 
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:
BDBM190404
Synonyms:
US9180183, SC12
Type:
Small organic molecule
Emp. Form.:
C45H73N6O12P
Mol. Mass.:
921.0679
SMILES:
CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCNC(=O)c1ccc(Cn2c3nc(OCCOC)nc(N)c3[nH]c2=O)cc1)OC(=O)CCCCCCCCCCC
Structure:
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Substrate
Name:
BDBM21171
Synonyms:
7-methoxy-4-(trifluoromethyl)-2H-chromen-2-one | 7-methoxy-4-trifluoromethylcoumarin | MFC
Type:
Small organic molecule
Emp. Form.:
C11H7F3O3
Mol. Mass.:
244.1667
SMILES:
COc1ccc2c(cc(=O)oc2c1)C(F)(F)F
Structure:
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