Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM50017299
Substrate
n/a
Meas. Tech.
ChEMBL_1362434 (CHEMBL3292790)
IC50
<1000±n/a nM
Citation
 De Savi, C; Cox, RJ; Warner, DJ; Cook, AR; Dickinson, MR; McDonough, A; Morrill, LC; Parker, B; Andrews, G; Young, SS; Gilmour, PS; Riley, R; Dearman, MS Efficacious inhaled PDE4 inhibitors with low emetic potential and long duration of action for the treatment of COPD. J Med Chem 57:4661-76 (2014) [PubMed]  Article 
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:
BDBM50017299
Synonyms:
CHEMBL3288011
Type:
Small organic molecule
Emp. Form.:
C40H44FN7O3
Mol. Mass.:
689.8209
SMILES:
C[C@H]1CN(Cc2ccc(cc2)-c2cccc(Oc3ncc(F)cc3C(=O)N[C@@H]3CC[C@@H](CC3)NC(=O)c3cn4c(C)cccc4n3)c2)C[C@@H](C)N1 |r,wU:30.35,27.28,48.54,1.0,(14.61,-38.85,;15.94,-38.08,;15.93,-36.55,;17.26,-35.78,;17.25,-34.25,;15.92,-33.49,;14.59,-34.26,;13.25,-33.5,;13.24,-31.96,;14.57,-31.17,;15.91,-31.94,;11.91,-31.19,;10.57,-31.98,;9.23,-31.2,;9.23,-29.66,;10.57,-28.89,;10.56,-27.35,;9.23,-26.58,;7.89,-27.36,;6.54,-26.58,;6.55,-25.03,;5.21,-24.26,;7.88,-24.26,;9.22,-25.02,;10.55,-24.25,;10.55,-22.71,;11.89,-25.01,;13.22,-24.24,;14.57,-25.01,;15.9,-24.25,;15.9,-22.7,;14.56,-21.93,;13.22,-22.71,;17.24,-21.93,;18.58,-22.7,;18.58,-24.25,;19.81,-21.78,;19.79,-20.26,;21.25,-19.76,;21.85,-18.36,;20.93,-17.13,;23.37,-18.17,;24.29,-19.41,;23.68,-20.82,;22.16,-21,;21.28,-22.25,;11.9,-29.65,;18.59,-36.53,;18.6,-38.07,;19.93,-38.84,;17.27,-38.85,)|
Structure:
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