Compile Data Set for Download or QSAR

Found 16 hits with Last Name = 'fretto' and Initial = 'lj'   

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))	BDBM50101892 (2-(7-Ethoxy-4-hydroxy-2,2-dioxo-2H-2lambda*6*,9-di...) Show SMILES CCOc1ccc2N3C(Sc2c1)=NS(=O)(=O)C(C(=O)CS(=O)(=O)Nc1nc2ccc(OCC)cc2s1)C3=O |c:13| Show InChI InChI=1S/C22H20N4O8S4/c1-3-33-12-5-7-14-17(9-12)35-21(23-14)24-37(29,30)11-16(27)19-20(28)26-15-8-6-13(34-4-2)10-18(15)36-22(26)25-38(19,31)32/h5-10,19H,3-4,11H2,1-2H3,(H,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics, Inc. Curated by ChEMBL					Assay Description Ability to displace [3H]-2-MeS-ADP from human Purinergic receptor P2Y12				Bioorg Med Chem Lett 11: 1805-8 (2001) BindingDB Entry DOI: 10.7270/Q2VT1RC2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50101903 (CHEMBL50806 | N-(6-Ethoxy-benzothiazol-2-yl)-2-(6-...) Show SMILES CCOc1ccc2nc(NC(=O)CS(=O)(=O)Nc3nc4ccc(OCC)cc4s3)sc2c1 Show InChI InChI=1S/C20H20N4O5S3/c1-3-28-12-5-7-14-16(9-12)30-19(21-14)23-18(25)11-32(26,27)24-20-22-15-8-6-13(29-4-2)10-17(15)31-20/h5-10H,3-4,11H2,1-2H3,(H,22,24)(H,21,23,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics, Inc. Curated by ChEMBL					Assay Description Ability to displace [3H]-2-MeS-ADP from human Purinergic receptor P2Y12				Bioorg Med Chem Lett 11: 1805-8 (2001) BindingDB Entry DOI: 10.7270/Q2VT1RC2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50101892 (2-(7-Ethoxy-4-hydroxy-2,2-dioxo-2H-2lambda*6*,9-di...) Show SMILES CCOc1ccc2N3C(Sc2c1)=NS(=O)(=O)C(C(=O)CS(=O)(=O)Nc1nc2ccc(OCC)cc2s1)C3=O |c:13| Show InChI InChI=1S/C22H20N4O8S4/c1-3-33-12-5-7-14-17(9-12)35-21(23-14)24-37(29,30)11-16(27)19-20(28)26-15-8-6-13(34-4-2)10-18(15)36-22(26)25-38(19,31)32/h5-10,19H,3-4,11H2,1-2H3,(H,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics, Inc. Curated by ChEMBL					Assay Description Ability to displace [3H]-2-MeS-ADP from human Purinergic receptor P2Y12				Bioorg Med Chem Lett 11: 1805-8 (2001) BindingDB Entry DOI: 10.7270/Q2VT1RC2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50101894 (2-(4-Hydroxy-7-methoxy-2,2-dioxo-2H-2lambda*6*,9-d...) Show SMILES COc1ccc2N3C(Sc2c1)=NS(=O)(=O)C(C(=O)CS(=O)(=O)Nc1nc2ccc(OC)cc2s1)C3=O |c:12| Show InChI InChI=1S/C20H16N4O8S4/c1-31-10-3-5-12-15(7-10)33-19(21-12)22-35(27,28)9-14(25)17-18(26)24-13-6-4-11(32-2)8-16(13)34-20(24)23-36(17,29)30/h3-8,17H,9H2,1-2H3,(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics, Inc. Curated by ChEMBL					Assay Description Ability to displace [3H]-2-MeS-ADP from human Purinergic receptor P2Y12				Bioorg Med Chem Lett 11: 1805-8 (2001) BindingDB Entry DOI: 10.7270/Q2VT1RC2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50101898 (2-(4-Hydroxy-7-methanesulfonyl-2,2-dioxo-2H-2lambd...) Show SMILES CS(=O)(=O)c1ccc2N3C(Sc2c1)=NS(=O)(=O)C(C(=O)CS(=O)(=O)Nc1nc2ccc(cc2s1)S(C)(=O)=O)C3=O |c:14| Show InChI InChI=1S/C20H16N4O10S6/c1-37(27,28)10-3-5-12-15(7-10)35-19(21-12)22-39(31,32)9-14(25)17-18(26)24-13-6-4-11(38(2,29)30)8-16(13)36-20(24)23-40(17,33)34/h3-8,17H,9H2,1-2H3,(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics, Inc. Curated by ChEMBL					Assay Description Ability to displace [3H]-2-MeS-ADP from human Purinergic receptor P2Y12				Bioorg Med Chem Lett 11: 1805-8 (2001) BindingDB Entry DOI: 10.7270/Q2VT1RC2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50101896 (3-[2-(6-Ethoxycarbonyl-benzothiazol-2-ylsulfamoyl)...) Show SMILES CCOC(=O)c1ccc2N3C(Sc2c1)=NS(=O)(=O)C(C(=O)CS(=O)(=O)Nc1nc2ccc(cc2s1)C(=O)OCC)C3=O |c:15| Show InChI InChI=1S/C24H20N4O10S4/c1-3-37-21(31)12-5-7-14-17(9-12)39-23(25-14)26-41(33,34)11-16(29)19-20(30)28-15-8-6-13(22(32)38-4-2)10-18(15)40-24(28)27-42(19,35)36/h5-10,19H,3-4,11H2,1-2H3,(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics, Inc. Curated by ChEMBL					Assay Description Ability to displace [3H]-2-MeS-ADP from human Purinergic receptor P2Y12				Bioorg Med Chem Lett 11: 1805-8 (2001) BindingDB Entry DOI: 10.7270/Q2VT1RC2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50101890 (2-(4-Hydroxy-2,2-dioxo-2H-2lambda*6*,9-dithia-1,4a...) Show SMILES O=C(CS(=O)(=O)Nc1nc2ccccc2s1)C1C(=O)N2C(Sc3ccccc23)=NS1(=O)=O |c:31| Show InChI InChI=1S/C18H12N4O6S4/c23-12(9-31(25,26)20-17-19-10-5-1-3-7-13(10)29-17)15-16(24)22-11-6-2-4-8-14(11)30-18(22)21-32(15,27)28/h1-8,15H,9H2,(H,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics, Inc. Curated by ChEMBL					Assay Description Ability to displace [3H]-2-MeS-ADP from human Purinergic receptor P2Y12				Bioorg Med Chem Lett 11: 1805-8 (2001) BindingDB Entry DOI: 10.7270/Q2VT1RC2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50101893 (2-(4-Hydroxy-7-methyl-2,2-dioxo-2H-2lambda*6*,9-di...) Show SMILES Cc1ccc2N3C(Sc2c1)=NS(=O)(=O)C(C(=O)CS(=O)(=O)Nc1nc2ccc(C)cc2s1)C3=O |c:11| Show InChI InChI=1S/C20H16N4O6S4/c1-10-3-5-12-15(7-10)31-19(21-12)22-33(27,28)9-14(25)17-18(26)24-13-6-4-11(2)8-16(13)32-20(24)23-34(17,29)30/h3-8,17H,9H2,1-2H3,(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics, Inc. Curated by ChEMBL					Assay Description Ability to displace [3H]-2-MeS-ADP from human Purinergic receptor P2Y12				Bioorg Med Chem Lett 11: 1805-8 (2001) BindingDB Entry DOI: 10.7270/Q2VT1RC2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50101900 (2-(4-Hydroxy-7-nitro-2,2-dioxo-2H-2lambda*6*,9-dit...) Show SMILES [O-]C1=C(C(=O)CS(=O)(=O)Nc2nc3ccc(cc3s2)[N+]([O-])=O)S(=O)(=O)Nc2sc3cc(ccc3[n+]12)[N+]([O-])=O |c:1| Show InChI InChI=1S/C18H10N6O10S4/c25-12(7-37(31,32)20-17-19-10-3-1-8(23(27)28)5-13(10)35-17)15-16(26)22-11-4-2-9(24(29)30)6-14(11)36-18(22)21-38(15,33)34/h1-6H,7H2,(H2,19,20,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics, Inc. Curated by ChEMBL					Assay Description Ability to displace [3H]-2-MeS-ADP from human Purinergic receptor P2Y12				Bioorg Med Chem Lett 11: 1805-8 (2001) BindingDB Entry DOI: 10.7270/Q2VT1RC2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50101895 (2-(7-Chloro-4-hydroxy-2,2-dioxo-2H-2lambda*6*,9-di...) Show SMILES Clc1ccc2N3C(Sc2c1)=NS(=O)(=O)C(C(=O)CS(=O)(=O)Nc1nc2ccc(Cl)cc2s1)C3=O |c:11| Show InChI InChI=1S/C18H10Cl2N4O6S4/c19-8-1-3-10-13(5-8)31-17(21-10)22-33(27,28)7-12(25)15-16(26)24-11-4-2-9(20)6-14(11)32-18(24)23-34(15,29)30/h1-6,15H,7H2,(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics, Inc. Curated by ChEMBL					Assay Description Ability to displace [3H]-2-MeS-ADP from human Purinergic receptor P2Y12				Bioorg Med Chem Lett 11: 1805-8 (2001) BindingDB Entry DOI: 10.7270/Q2VT1RC2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50101897 (2-(7-Fluoro-4-hydroxy-2,2-dioxo-2H-2lambda*6*,9-di...) Show SMILES Fc1ccc2N3C(Sc2c1)=NS(=O)(=O)C(C(=O)CS(=O)(=O)Nc1nc2ccc(F)cc2s1)C3=O |c:11| Show InChI InChI=1S/C18H10F2N4O6S4/c19-8-1-3-10-13(5-8)31-17(21-10)22-33(27,28)7-12(25)15-16(26)24-11-4-2-9(20)6-14(11)32-18(24)23-34(15,29)30/h1-6,15H,7H2,(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics, Inc. Curated by ChEMBL					Assay Description Ability to displace [3H]-2-MeS-ADP from human Purinergic receptor P2Y12				Bioorg Med Chem Lett 11: 1805-8 (2001) BindingDB Entry DOI: 10.7270/Q2VT1RC2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50101902 (2-(4-Hydroxy-2,2-dioxo-7-phenyl-2H-2lambda*6*,9-di...) Show SMILES O=C(CS(=O)(=O)Nc1nc2ccc(cc2s1)-c1ccccc1)C1C(=O)N2C(Sc3cc(ccc23)-c2ccccc2)=NS1(=O)=O |c:45| Show InChI InChI=1S/C30H20N4O6S4/c35-24(17-43(37,38)32-29-31-22-13-11-20(15-25(22)41-29)18-7-3-1-4-8-18)27-28(36)34-23-14-12-21(19-9-5-2-6-10-19)16-26(23)42-30(34)33-44(27,39)40/h1-16,27H,17H2,(H,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics, Inc. Curated by ChEMBL					Assay Description Ability to displace [3H]-2-MeS-ADP from human Purinergic receptor P2Y12				Bioorg Med Chem Lett 11: 1805-8 (2001) BindingDB Entry DOI: 10.7270/Q2VT1RC2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50101899 (2-(4-Hydroxy-2,2-dioxo-7-phenoxy-2H-2lambda*6*,9-d...) Show SMILES O=C(CS(=O)(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1)C1C(=O)N2C(Sc3cc(Oc4ccccc4)ccc23)=NS1(=O)=O |c:47| Show InChI InChI=1S/C30H20N4O8S4/c35-24(17-45(37,38)32-29-31-22-13-11-20(15-25(22)43-29)41-18-7-3-1-4-8-18)27-28(36)34-23-14-12-21(42-19-9-5-2-6-10-19)16-26(23)44-30(34)33-46(27,39)40/h1-16,27H,17H2,(H,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics, Inc. Curated by ChEMBL					Assay Description Ability to displace [3H]-2-MeS-ADP from human Purinergic receptor P2Y12				Bioorg Med Chem Lett 11: 1805-8 (2001) BindingDB Entry DOI: 10.7270/Q2VT1RC2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50101891 (5-Methoxy-2,2-dioxo-2H-2lambda*6*,9-dithia-1,4a-di...) Show SMILES COc1cccc2SC3=NS(=O)(=O)CC(=O)N3c12 |t:8| Show InChI InChI=1S/C10H8N2O4S2/c1-16-6-3-2-4-7-9(6)12-8(13)5-18(14,15)11-10(12)17-7/h2-4H,5H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics, Inc. Curated by ChEMBL					Assay Description Ability to displace [3H]-2-MeS-ADP from human Purinergic receptor P2Y12				Bioorg Med Chem Lett 11: 1805-8 (2001) BindingDB Entry DOI: 10.7270/Q2VT1RC2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50101889 (2-(7-Cyclohexyl-4-hydroxy-2,2-dioxo-2H-2lambda*6*,...) Show SMILES O=C(CS(=O)(=O)Nc1nc2ccc(cc2s1)C1CCCCC1)C1C(=O)N2C(Sc3cc(ccc23)C2CCCCC2)=NS1(=O)=O |c:45| Show InChI InChI=1S/C30H32N4O6S4/c35-24(17-43(37,38)32-29-31-22-13-11-20(15-25(22)41-29)18-7-3-1-4-8-18)27-28(36)34-23-14-12-21(19-9-5-2-6-10-19)16-26(23)42-30(34)33-44(27,39)40/h11-16,18-19,27H,1-10,17H2,(H,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.20E+5	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics, Inc. Curated by ChEMBL					Assay Description Ability to displace [3H]-2-MeS-ADP from human Purinergic receptor P2Y12				Bioorg Med Chem Lett 11: 1805-8 (2001) BindingDB Entry DOI: 10.7270/Q2VT1RC2
					More data for this Ligand-Target Pair
P2Y purinoceptor 12 (Homo sapiens (Human))	BDBM50101901 (2,2-Dioxo-7-trifluoromethoxy-2H-2lambda*6*,9-dithi...) Show SMILES FC(F)(F)Oc1ccc2N3C(Sc2c1)=NS(=O)(=O)CC3=O |c:15| Show InChI InChI=1S/C10H5F3N2O4S2/c11-10(12,13)19-5-1-2-6-7(3-5)20-9-14-21(17,18)4-8(16)15(6)9/h1-3H,4H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.20E+5	n/a	n/a	n/a	n/a	n/a	n/a
COR Therapeutics, Inc. Curated by ChEMBL					Assay Description Ability to displace [3H]-2-MeS-ADP from human Purinergic receptor P2Y12				Bioorg Med Chem Lett 11: 1805-8 (2001) BindingDB Entry DOI: 10.7270/Q2VT1RC2
					More data for this Ligand-Target Pair