BDBM50445214 CHEMBL3104636

SMILES: CC(C)(C)CN1CCC2(CN(c3ccccc23)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1

InChI Key: InChIKey=FDCUCZZKNTVJSB-UHFFFAOYSA-N

Data: 1 KI  6 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 7 hits for monomerid = 50445214   

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
Purinergic receptor P2Y1 (Homo sapiens (Human))	BDBM50445214 (CHEMBL3104636) Show SMILES CC(C)(C)CN1CCC2(CN(c3ccccc23)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 Show InChI InChI=1S/C31H35F3N4O2/c1-29(2,3)20-37-18-16-30(17-19-37)21-38(26-10-6-4-8-24(26)30)27-11-7-5-9-25(27)36-28(39)35-22-12-14-23(15-13-22)40-31(32,33)34/h4-15H,16-21H2,1-3H3,(H2,35,36,39)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis				J Med Chem 56: 9275-95 (2013) Article DOI: 10.1021/jm4013906 BindingDB Entry DOI: 10.7270/Q2KW5HHP
					More data for this Ligand-Target Pair
Purinergic receptor P2Y1 (Homo sapiens (Human))	BDBM50445214 (CHEMBL3104636) Show SMILES CC(C)(C)CN1CCC2(CN(c3ccccc23)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 Show InChI InChI=1S/C31H35F3N4O2/c1-29(2,3)20-37-18-16-30(17-19-37)21-38(26-10-6-4-8-24(26)30)27-11-7-5-9-25(27)36-28(39)35-22-12-14-23(15-13-22)40-31(32,33)34/h4-15H,16-21H2,1-3H3,(H2,35,36,39)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay				J Med Chem 56: 9275-95 (2013) Article DOI: 10.1021/jm4013906 BindingDB Entry DOI: 10.7270/Q2KW5HHP
					More data for this Ligand-Target Pair
Purinergic receptor P2Y2 (Homo sapiens (Human))	BDBM50445214 (CHEMBL3104636) Show SMILES CC(C)(C)CN1CCC2(CN(c3ccccc23)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 Show InChI InChI=1S/C31H35F3N4O2/c1-29(2,3)20-37-18-16-30(17-19-37)21-38(26-10-6-4-8-24(26)30)27-11-7-5-9-25(27)36-28(39)35-22-12-14-23(15-13-22)40-31(32,33)34/h4-15H,16-21H2,1-3H3,(H2,35,36,39)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Antagonist activity at P2Y2 receptor in human HeLa cells assessed as intracellular calcium mobilization after 10 mins by Fluo-4 AM staining-based FLI...				J Med Chem 56: 9275-95 (2013) Article DOI: 10.1021/jm4013906 BindingDB Entry DOI: 10.7270/Q2KW5HHP
					More data for this Ligand-Target Pair
Purinergic receptor P2Y1 (Homo sapiens (Human))	BDBM50445214 (CHEMBL3104636) Show SMILES CC(C)(C)CN1CCC2(CN(c3ccccc23)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 Show InChI InChI=1S/C31H35F3N4O2/c1-29(2,3)20-37-18-16-30(17-19-37)21-38(26-10-6-4-8-24(26)30)27-11-7-5-9-25(27)36-28(39)35-22-12-14-23(15-13-22)40-31(32,33)34/h4-15H,16-21H2,1-3H3,(H2,35,36,39)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	670	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 2.5 uM ADP-induced platelet aggregation preincubated for 1 min fol...				J Med Chem 56: 9275-95 (2013) Article DOI: 10.1021/jm4013906 BindingDB Entry DOI: 10.7270/Q2KW5HHP
					More data for this Ligand-Target Pair
Purinergic receptor P2Y12 (Homo sapiens (Human))	BDBM50445214 (CHEMBL3104636) Show SMILES CC(C)(C)CN1CCC2(CN(c3ccccc23)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 Show InChI InChI=1S/C31H35F3N4O2/c1-29(2,3)20-37-18-16-30(17-19-37)21-38(26-10-6-4-8-24(26)30)27-11-7-5-9-25(27)36-28(39)35-22-12-14-23(15-13-22)40-31(32,33)34/h4-15H,16-21H2,1-3H3,(H2,35,36,39)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Displacement of [33P]-2MeS-ADP from P2Y12 receptor (unknown origin) transfected in HEK293 cells after 1 hr by scintillation counting analysis				J Med Chem 56: 9275-95 (2013) Article DOI: 10.1021/jm4013906 BindingDB Entry DOI: 10.7270/Q2KW5HHP
					More data for this Ligand-Target Pair
Purinergic receptor P2Y1 (Homo sapiens (Human))	BDBM50445214 (CHEMBL3104636) Show SMILES CC(C)(C)CN1CCC2(CN(c3ccccc23)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 Show InChI InChI=1S/C31H35F3N4O2/c1-29(2,3)20-37-18-16-30(17-19-37)21-38(26-10-6-4-8-24(26)30)27-11-7-5-9-25(27)36-28(39)35-22-12-14-23(15-13-22)40-31(32,33)34/h4-15H,16-21H2,1-3H3,(H2,35,36,39)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min foll...				J Med Chem 56: 9275-95 (2013) Article DOI: 10.1021/jm4013906 BindingDB Entry DOI: 10.7270/Q2KW5HHP
					More data for this Ligand-Target Pair
P2X purinoceptor 1 (Homo sapiens (Human))	BDBM50445214 (CHEMBL3104636) Show SMILES CC(C)(C)CN1CCC2(CN(c3ccccc23)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 Show InChI InChI=1S/C31H35F3N4O2/c1-29(2,3)20-37-18-16-30(17-19-37)21-38(26-10-6-4-8-24(26)30)27-11-7-5-9-25(27)36-28(39)35-22-12-14-23(15-13-22)40-31(32,33)34/h4-15H,16-21H2,1-3H3,(H2,35,36,39)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Antagonist activity at P2X1 receptor in HEK293 cells assessed as alpha, beta-methylene ATP-induced calcium flux by FLIPR assay				J Med Chem 56: 9275-95 (2013) Article DOI: 10.1021/jm4013906 BindingDB Entry DOI: 10.7270/Q2KW5HHP
					More data for this Ligand-Target Pair