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Target
Cytochrome P450 2C9
Ligand
BDBM50380412
Substrate
n/a
Meas. Tech.
ChEMBL_813038 (CHEMBL2020550)
IC50
1347±n/a nM
Citation
 Ibrahim, MA; Johnson, HW; Jeong, JW; Lewis, GL; Shi, X; Noguchi, RT; Williams, M; Leahy, JW; Nuss, JM; Woolfrey, J; Banica, M; Bentzien, F; Chou, YC; Gibson, A; Heald, N; Lamb, P; Mattheakis, L; Matthews, D; Shipway, A; Wu, X; Zhang, W; Zhou, S; Shankar, G Discovery of a novel class of potent and orally bioavailable sphingosine 1-phosphate receptor 1 antagonists. J Med Chem 55:1368-81 (2012) [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:
BDBM50380412
Synonyms:
CHEMBL2018486
Type:
Small organic molecule
Emp. Form.:
C28H25F2N5O3
Mol. Mass.:
517.5266
SMILES:
Fc1ccc(C[C@H]2C[C@H](N(C2)C(=O)Cn2cncn2)C(=O)Nc2ccc(Oc3ccc(F)cc3)cc2)cc1 |r|
Structure:
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