Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM42528
Substrate
n/a
Meas. Tech.
ChEMBL_1747441 (CHEMBL4181951)
IC50
>20000±n/a nM
Citation
 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B (E)-3-(3,4,5-Trimethoxyphenyl)-1-(pyridin-4-yl)prop-2-en-1-one, a heterocyclic chalcone is a potent and selective CYP1A1 inhibitor and cancer chemopreventive agent. Bioorg Med Chem Lett 27:5409-5414 (2017) [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:
BDBM42528
Synonyms:
(E)-3-(1-naphthalenyl)-1-pyridin-4-yl-2-propen-1-one | (E)-3-(1-naphthyl)-1-(4-pyridyl)prop-2-en-1-one | (E)-3-naphthalen-1-yl-1-pyridin-4-yl-prop-2-en-1-one | (E)-3-naphthalen-1-yl-1-pyridin-4-ylprop-2-en-1-one | 3-(1-naphthyl)-1-(4-pyridinyl)-2-propen-1-one | MLS000573147 | SMR000185081 | cid_5338258
Type:
Small organic molecule
Emp. Form.:
C18H13NO
Mol. Mass.:
259.3019
SMILES:
O=C(\C=C\c1cccc2ccccc12)c1ccncc1
Structure:
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