Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'P2Y purinoceptor 12' and Ligand = 'BDBM50055822'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50055822 (CHEMBL3325666) Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCN(C)C(C)C3)c3ccc(C)cc23)cc1 Show InChI InChI=1S/C32H38N6O3/c1-6-7-30(39)27-17-33-38(23(27)4)25-11-9-24(10-12-25)34-32(41)28-19-37(29-13-8-21(2)16-26(28)29)20-31(40)36-15-14-35(5)22(3)18-36/h8-13,16-17,19,22H,6-7,14-15,18,20H2,1-5H3,(H,34,41)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi R&D Curated by ChEMBL					Assay Description Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected in CHO cells after 30 mins by scintillation counting analysis				J Med Chem 57: 7293-316 (2014) Article DOI: 10.1021/jm500588w BindingDB Entry DOI: 10.7270/Q2D79D21
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Rattus norvegicus)	BDBM50055822 (CHEMBL3325666) Show SMILES CCCC(=O)c1cnn(c1C)-c1ccc(NC(=O)c2cn(CC(=O)N3CCN(C)C(C)C3)c3ccc(C)cc23)cc1 Show InChI InChI=1S/C32H38N6O3/c1-6-7-30(39)27-17-33-38(23(27)4)25-11-9-24(10-12-25)34-32(41)28-19-37(29-13-8-21(2)16-26(28)29)20-31(40)36-15-14-35(5)22(3)18-36/h8-13,16-17,19,22H,6-7,14-15,18,20H2,1-5H3,(H,34,41)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi R&D Curated by ChEMBL					Assay Description Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma assessed as inhibition of ADP-induced aggregation				J Med Chem 57: 7293-316 (2014) Article DOI: 10.1021/jm500588w BindingDB Entry DOI: 10.7270/Q2D79D21
					More data for this Ligand-Target Pair