BDBM50439273 CHEMBL2419494

SMILES: CCOC(=O)c1cc(C#N)c(nc1C)N1CCC(CC1)C(=O)NS(=O)(=O)Cc1ccc(cc1)C(C)C

InChI Key: InChIKey=MRWKTKIMIMOEBX-UHFFFAOYSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50439273   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50439273 (CHEMBL2419494) Show SMILES CCOC(=O)c1cc(C#N)c(nc1C)N1CCC(CC1)C(=O)NS(=O)(=O)Cc1ccc(cc1)C(C)C Show InChI InChI=1S/C26H32N4O5S/c1-5-35-26(32)23-14-22(15-27)24(28-18(23)4)30-12-10-21(11-13-30)25(31)29-36(33,34)16-19-6-8-20(9-7-19)17(2)3/h6-9,14,17,21H,5,10-13,16H2,1-4H3,(H,29,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP2C9				J Med Chem 56: 7015-24 (2013) Article DOI: 10.1021/jm400820m BindingDB Entry DOI: 10.7270/Q29K4CNV
					More data for this Ligand-Target Pair
Purinergic receptor P2Y12 (Homo sapiens (Human))	BDBM50439273 (CHEMBL2419494) Show SMILES CCOC(=O)c1cc(C#N)c(nc1C)N1CCC(CC1)C(=O)NS(=O)(=O)Cc1ccc(cc1)C(C)C Show InChI InChI=1S/C26H32N4O5S/c1-5-35-26(32)23-14-22(15-27)24(28-18(23)4)30-12-10-21(11-13-30)25(31)29-36(33,34)16-19-6-8-20(9-7-19)17(2)3/h6-9,14,17,21H,5,10-13,16H2,1-4H3,(H,29,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-AZ11931285 from P2Y12 receptor (unknown origin) expressed in CHO cell membrane after 1 hr by scintillation counting analysis				J Med Chem 56: 7015-24 (2013) Article DOI: 10.1021/jm400820m BindingDB Entry DOI: 10.7270/Q29K4CNV
					More data for this Ligand-Target Pair
Purinergic receptor P2Y12 (Homo sapiens (Human))	BDBM50439273 (CHEMBL2419494) Show SMILES CCOC(=O)c1cc(C#N)c(nc1C)N1CCC(CC1)C(=O)NS(=O)(=O)Cc1ccc(cc1)C(C)C Show InChI InChI=1S/C26H32N4O5S/c1-5-35-26(32)23-14-22(15-27)24(28-18(23)4)30-12-10-21(11-13-30)25(31)29-36(33,34)16-19-6-8-20(9-7-19)17(2)3/h6-9,14,17,21H,5,10-13,16H2,1-4H3,(H,29,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2Y12 receptor (unknown origin) expressed in CHO cell membrane by [35S]GTPgammaS binding assay				J Med Chem 56: 7015-24 (2013) Article DOI: 10.1021/jm400820m BindingDB Entry DOI: 10.7270/Q29K4CNV
					More data for this Ligand-Target Pair