BDBM50439276 CHEMBL2419491

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

InChI Key: InChIKey=LMMAPNCJSSIUOS-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50439276   

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))	BDBM50439276 (CHEMBL2419491) Show SMILES CCOC(=O)c1cc(C#N)c(nc1C)N1CCC(CC1)C(=O)NS(=O)(=O)Cc1ccc(F)cc1 Show InChI InChI=1S/C23H25FN4O5S/c1-3-33-23(30)20-12-18(13-25)21(26-15(20)2)28-10-8-17(9-11-28)22(29)27-34(31,32)14-16-4-6-19(24)7-5-16/h4-7,12,17H,3,8-11,14H2,1-2H3,(H,27,29)	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	5.90E+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))	BDBM50439276 (CHEMBL2419491) Show SMILES CCOC(=O)c1cc(C#N)c(nc1C)N1CCC(CC1)C(=O)NS(=O)(=O)Cc1ccc(F)cc1 Show InChI InChI=1S/C23H25FN4O5S/c1-3-33-23(30)20-12-18(13-25)21(26-15(20)2)28-10-8-17(9-11-28)22(29)27-34(31,32)14-16-4-6-19(24)7-5-16/h4-7,12,17H,3,8-11,14H2,1-2H3,(H,27,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	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))	BDBM50439276 (CHEMBL2419491) Show SMILES CCOC(=O)c1cc(C#N)c(nc1C)N1CCC(CC1)C(=O)NS(=O)(=O)Cc1ccc(F)cc1 Show InChI InChI=1S/C23H25FN4O5S/c1-3-33-23(30)20-12-18(13-25)21(26-15(20)2)28-10-8-17(9-11-28)22(29)27-34(31,32)14-16-4-6-19(24)7-5-16/h4-7,12,17H,3,8-11,14H2,1-2H3,(H,27,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	38	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
Purinergic receptor P2Y12 (Homo sapiens (Human))	BDBM50439276 (CHEMBL2419491) Show SMILES CCOC(=O)c1cc(C#N)c(nc1C)N1CCC(CC1)C(=O)NS(=O)(=O)Cc1ccc(F)cc1 Show InChI InChI=1S/C23H25FN4O5S/c1-3-33-23(30)20-12-18(13-25)21(26-15(20)2)28-10-8-17(9-11-28)22(29)27-34(31,32)14-16-4-6-19(24)7-5-16/h4-7,12,17H,3,8-11,14H2,1-2H3,(H,27,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Antagonist activity at P2Y12 receptor in human whole blood assessed as inhibition of ADP-induced platelet aggregation after 5 mins by residual platel...				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