Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 7144   

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 1 (Homo sapiens (Human))	BDBM177970 (US9120798, 7) Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(Cl)ccc3O)c2ccccc2Nc2nnc(s2)-c2ccc(cc2)C(F)(F)F)CC1 Show InChI InChI=1S/C32H33ClF3N5OS/c1-30(2,3)18-40-16-14-31(15-17-40)19-41(27-25(42)13-12-22(33)26(27)31)24-7-5-4-6-23(24)37-29-39-38-28(43-29)20-8-10-21(11-9-20)32(34,35)36/h4-13,42H,14-19H2,1-3H3,(H,37,39)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description A membrane binding assay was used to identify inhibitors of [33P] 2MeS- ADP binding to cloned human P2Y1 receptors. The cDNA clone for human P2Yi was...				US Patent US9120798 (2015) BindingDB Entry DOI: 10.7270/Q2S75F47
					More data for this Ligand-Target Pair
P2Y purinoceptor 1 (Homo sapiens (Human))	BDBM177975 (US9120798, 15) Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(Cl)ccc3O)c2ccccc2Nc2nnc(s2)-c2ccc(nc2)C(F)(F)F)CC1 Show InChI InChI=1S/C31H32ClF3N6OS/c1-29(2,3)17-40-14-12-30(13-15-40)18-41(26-23(42)10-9-20(32)25(26)30)22-7-5-4-6-21(22)37-28-39-38-27(43-28)19-8-11-24(36-16-19)31(33,34)35/h4-11,16,42H,12-15,17-18H2,1-3H3,(H,37,39)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5.70	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description A membrane binding assay was used to identify inhibitors of [33P] 2MeS- ADP binding to cloned human P2Y1 receptors. The cDNA clone for human P2Yi was...				US Patent US9120798 (2015) BindingDB Entry DOI: 10.7270/Q2S75F47
					More data for this Ligand-Target Pair
P2Y purinoceptor 1 (Homo sapiens (Human))	BDBM177957 (US9120798, Comparator 2) Show SMILES CCOC(=O)c1sc(Nc2ccccc2N2CC3(CCN(CC(C)(C)C)CC3)c3ccccc23)nc1C(F)(F)F Show InChI InChI=1S/C30H35F3N4O2S/c1-5-39-26(38)24-25(30(31,32)33)35-27(40-24)34-21-11-7-9-13-23(21)37-19-29(20-10-6-8-12-22(20)37)14-16-36(17-15-29)18-28(2,3)4/h6-13H,5,14-19H2,1-4H3,(H,34,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6.30	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description A membrane binding assay was used to identify inhibitors of [33P] 2MeS- ADP binding to cloned human P2Y1 receptors. The cDNA clone for human P2Yi was...				US Patent US9120798 (2015) BindingDB Entry DOI: 10.7270/Q2S75F47
					More data for this Ligand-Target Pair
P2Y purinoceptor 1 (Homo sapiens (Human))	BDBM50015295 (CHEMBL3263075 | US9120798, 12) Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(Cl)ccc3O)c2ccccc2Nc2nnc(s2)-c2cnccn2)CC1 Show InChI InChI=1S/C29H32ClN7OS/c1-28(2,3)17-36-14-10-29(11-15-36)18-37(25-23(38)9-8-19(30)24(25)29)22-7-5-4-6-20(22)33-27-35-34-26(39-27)21-16-31-12-13-32-21/h4-9,12-13,16,38H,10-11,14-15,17-18H2,1-3H3,(H,33,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6.5	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description A membrane binding assay was used to identify inhibitors of [33P] 2MeS- ADP binding to cloned human P2Y1 receptors. The cDNA clone for human P2Yi was...				US Patent US9120798 (2015) BindingDB Entry DOI: 10.7270/Q2S75F47
					More data for this Ligand-Target Pair
P2Y purinoceptor 1 (Homo sapiens (Human))	BDBM50015296 (CHEMBL3263076 | US9120798, 13) Show SMILES Cc1cc(-c2nnc(Nc3ccccc3N3CC4(CCN(CC(C)(C)C)CC4)c4c3c(O)ccc4Cl)s2)n(C)n1 Show InChI InChI=1S/C30H36ClN7OS/c1-19-16-23(36(5)35-19)27-33-34-28(40-27)32-21-8-6-7-9-22(21)38-18-30(25-20(31)10-11-24(39)26(25)38)12-14-37(15-13-30)17-29(2,3)4/h6-11,16,39H,12-15,17-18H2,1-5H3,(H,32,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6.60	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description A membrane binding assay was used to identify inhibitors of [33P] 2MeS- ADP binding to cloned human P2Y1 receptors. The cDNA clone for human P2Yi was...				US Patent US9120798 (2015) BindingDB Entry DOI: 10.7270/Q2S75F47
					More data for this Ligand-Target Pair
P2Y purinoceptor 1 (Homo sapiens (Human))	BDBM177959 (US9120798, Comparator 4) Show SMILES CC(C)(C)CN1CCC2(CN(c3ccccc23)c2ccccc2Nc2nc(c(s2)-c2ccccc2)C(F)(F)F)CC1 Show InChI InChI=1S/C33H35F3N4S/c1-31(2,3)21-39-19-17-32(18-20-39)22-40(26-15-9-7-13-24(26)32)27-16-10-8-14-25(27)37-30-38-29(33(34,35)36)28(41-30)23-11-5-4-6-12-23/h4-16H,17-22H2,1-3H3,(H,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description A membrane binding assay was used to identify inhibitors of [33P] 2MeS- ADP binding to cloned human P2Y1 receptors. The cDNA clone for human P2Yi was...				US Patent US9120798 (2015) BindingDB Entry DOI: 10.7270/Q2S75F47
					More data for this Ligand-Target Pair
P2Y purinoceptor 1 (Homo sapiens (Human))	BDBM177958 (US9120798, Comparator 3) Show SMILES COC(=O)c1sc(Nc2ccccc2N2CC3(CCN(CC(C)(C)C)CC3)c3ccccc23)nc1C Show InChI InChI=1S/C29H36N4O2S/c1-20-25(26(34)35-5)36-27(30-20)31-22-11-7-9-13-24(22)33-19-29(21-10-6-8-12-23(21)33)14-16-32(17-15-29)18-28(2,3)4/h6-13H,14-19H2,1-5H3,(H,30,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description A membrane binding assay was used to identify inhibitors of [33P] 2MeS- ADP binding to cloned human P2Y1 receptors. The cDNA clone for human P2Yi was...				US Patent US9120798 (2015) BindingDB Entry DOI: 10.7270/Q2S75F47
					More data for this Ligand-Target Pair
P2Y purinoceptor 1 (Homo sapiens (Human))	BDBM177972 (US9120798, 9) Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(Cl)ccc3O)c2ccccc2Nc2nnc(s2)-c2cccnc2)CC1 Show InChI InChI=1S/C30H33ClN6OS/c1-29(2,3)18-36-15-12-30(13-16-36)19-37(26-24(38)11-10-21(31)25(26)30)23-9-5-4-8-22(23)33-28-35-34-27(39-28)20-7-6-14-32-17-20/h4-11,14,17,38H,12-13,15-16,18-19H2,1-3H3,(H,33,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	24.3	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description A membrane binding assay was used to identify inhibitors of [33P] 2MeS- ADP binding to cloned human P2Y1 receptors. The cDNA clone for human P2Yi was...				US Patent US9120798 (2015) BindingDB Entry DOI: 10.7270/Q2S75F47
					More data for this Ligand-Target Pair
P2Y purinoceptor 1 (Homo sapiens (Human))	BDBM177974 (US9120798, 14) Show SMILES CC(C)(C)CN1CCC2(CN(c3c2c(Cl)ccc3O)c2ccccc2Nc2nnc(s2)C2CCOCC2)CC1 Show InChI InChI=1S/C30H38ClN5O2S/c1-29(2,3)18-35-14-12-30(13-15-35)19-36(26-24(37)9-8-21(31)25(26)30)23-7-5-4-6-22(23)32-28-34-33-27(39-28)20-10-16-38-17-11-20/h4-9,20,37H,10-19H2,1-3H3,(H,32,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	155	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description A membrane binding assay was used to identify inhibitors of [33P] 2MeS- ADP binding to cloned human P2Y1 receptors. The cDNA clone for human P2Yi was...				US Patent US9120798 (2015) BindingDB Entry DOI: 10.7270/Q2S75F47
					More data for this Ligand-Target Pair
P2Y purinoceptor 1 (Homo sapiens (Human))	BDBM177956 (US9120798, Comparator 1) Show SMILES CC(C)(C)CN1CCC2(CC1)CCN(c1ccccc1Nc1nc3ccc(cc3[nH]1)C(C)(C)C)c1ccccc21 Show InChI InChI=1S/C35H45N5/c1-33(2,3)24-39-20-17-35(18-21-39)19-22-40(30-13-9-7-11-26(30)35)31-14-10-8-12-28(31)37-32-36-27-16-15-25(34(4,5)6)23-29(27)38-32/h7-16,23H,17-22,24H2,1-6H3,(H2,36,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	259	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description A membrane binding assay was used to identify inhibitors of [33P] 2MeS- ADP binding to cloned human P2Y1 receptors. The cDNA clone for human P2Yi was...				US Patent US9120798 (2015) BindingDB Entry DOI: 10.7270/Q2S75F47
					More data for this Ligand-Target Pair