Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM50380674
Substrate
n/a
Meas. Tech.
ChEMBL_813215 (CHEMBL2020947)
IC50
8500±n/a nM
Citation
Mirguet, O; Lamotte, Y; Donche, F; Toum, J; Gellibert, F; Bouillot, A; Gosmini, R; Nguyen, VL; Delannée, D; Seal, J; Blandel, F; Boullay, AB; Boursier, E; Martin, S; Brusq, JM; Krysa, G; Riou, A; Tellier, R; Costaz, A; Huet, P; Dudit, Y; Trottet, L; Kirilovsky, J; Nicodeme, E From ApoA1 upregulation to BET family bromodomain inhibition: discovery of I-BET151. Bioorg Med Chem Lett 22:2963-7 (2012) [PubMed] Article
More Info.:
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:
BDBM50380674
Synonyms:
CHEMBL2017280
Type:
Small organic molecule
Emp. Form.:
C28H29N5O4
Mol. Mass.:
499.561
SMILES:
COc1cc2c(Nc3ccccc3C(=O)N3CCCCC3)c(cnc2cc1-c1c(C)noc1C)C(N)=O |(24.43,-12.31,;24.43,-13.85,;25.77,-14.62,;27.09,-13.85,;28.43,-14.62,;29.76,-13.84,;29.75,-12.3,;28.41,-11.54,;27.09,-12.32,;25.76,-11.56,;25.74,-10.02,;27.08,-9.24,;28.41,-10,;29.74,-9.23,;31.07,-10,;29.74,-7.69,;31.08,-6.93,;31.08,-5.39,;29.75,-4.62,;28.41,-5.38,;28.41,-6.93,;31.09,-14.6,;31.1,-16.15,;29.77,-16.93,;28.43,-16.16,;27.1,-16.94,;25.76,-16.17,;24.43,-16.93,;24.39,-18.48,;25.62,-19.41,;22.92,-18.92,;22.04,-17.66,;22.97,-16.43,;22.52,-14.96,;32.42,-13.82,;33.76,-14.59,;32.41,-12.28,)|