Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50031162   

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))	BDBM50423774 (CHEMBL2309024) Show SMILES [BH3-]P(=O)(OC[C@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c(N)nc(SC)nc12)OP([O-])(=O)OP([O-])([O-])=O |r| Show InChI InChI=1S/C11H20BN5O12P3S/c1-33-11-15-8(13)5-9(16-11)17(3-14-5)10-7(19)6(18)4(27-10)2-26-30(12,20)28-32(24,25)29-31(21,22)23/h3-4,6-7,10,18-19H,2H2,1,12H3,(H,24,25)(H2,13,15,16)(H2,21,22,23)/q-1/p-3/t4-,6+,7-,10-,30?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.60	n/a	n/a	n/a	n/a
Bar-Ilan University Curated by ChEMBL					Assay Description Agonist activity at P2Y1 receptor expressed in human HEK293 cells				J Med Chem 53: 2472-81 (2010) Article DOI: 10.1021/jm901621h BindingDB Entry DOI: 10.7270/Q2DN4565
					More data for this Ligand-Target Pair
P2Y purinoceptor 1 (Homo sapiens (Human))	BDBM50308334 (CHEMBL591433 | Di-(2-MeS)-adenosine 5',5''-P1,P4,a...) Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP([O-])(=O)CP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c(N)nc(SC)nc45)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C23H34N10O18P4S2/c1-56-22-28-16(24)10-18(30-22)32(5-26-10)20-14(36)12(34)8(48-20)3-46-52(38,39)7-53(40,41)50-55(44,45)51-54(42,43)47-4-9-13(35)15(37)21(49-9)33-6-27-11-17(25)29-23(57-2)31-19(11)33/h5-6,8-9,12-15,20-21,34-37H,3-4,7H2,1-2H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H2,24,28,30)(H2,25,29,31)/p-4/t8-,9-,12-,13-,14-,15-,20-,21-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	420	n/a	n/a	n/a	n/a
Bar-Ilan University Curated by ChEMBL					Assay Description Agonist activity at G-protein coupled P2Y1 receptor expressed in human 1321N1 cells assessed as increase in calcium by Fura2 assay				J Med Chem 53: 2472-81 (2010) Article DOI: 10.1021/jm901621h BindingDB Entry DOI: 10.7270/Q2DN4565
					More data for this Ligand-Target Pair
P2Y purinoceptor 1 (Homo sapiens (Human))	BDBM50118242 (((2R,3S,4R,5R)-5-(6-amino-2-(methylthio)-9H-purin-...) Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	2.5	n/a	n/a	n/a	n/a
Bar-Ilan University Curated by ChEMBL					Assay Description Agonist activity at G-protein coupled P2Y1 receptor expressed in human 1321N1 cells assessed as increase in calcium by Fura2 assay				J Med Chem 53: 2472-81 (2010) Article DOI: 10.1021/jm901621h BindingDB Entry DOI: 10.7270/Q2DN4565
					More data for this Ligand-Target Pair				3D Structure (crystal)
P2Y purinoceptor 1 (Homo sapiens (Human))	BDBM50268012 ({[({[(2R,3S,4R,5R)-5-[6-amino-2-(methylsulfanyl)-9...) Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP([O-])(=O)OP([O-])(=O)CP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C12H20N5O12P3S/c1-33-12-15-9(13)6-10(16-12)17(3-14-6)11-8(19)7(18)5(28-11)2-27-32(25,26)29-31(23,24)4-30(20,21)22/h3,5,7-8,11,18-19H,2,4H2,1H3,(H,23,24)(H,25,26)(H2,13,15,16)(H2,20,21,22)/p-4/t5-,7-,8-,11-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	80	n/a	n/a	n/a	n/a
Bar-Ilan University Curated by ChEMBL					Assay Description Agonist activity at G-protein coupled P2Y1 receptor expressed in human 1321N1 cells assessed as increase in calcium by Fura2 assay				J Med Chem 53: 2472-81 (2010) Article DOI: 10.1021/jm901621h BindingDB Entry DOI: 10.7270/Q2DN4565
					More data for this Ligand-Target Pair
P2Y purinoceptor 1 (Homo sapiens (Human))	BDBM50308336 (CHEMBL591905 | {[5-(6-amino-9H-purin-9-yl)-3,4-dih...) Show SMILES Nc1ncnc2n(cnc12)[C@H]1O[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O |r| Show InChI InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	11	n/a	n/a	n/a	n/a
Bar-Ilan University Curated by ChEMBL					Assay Description Agonist activity at G-protein coupled P2Y1 receptor expressed in human 1321N1 cells assessed as increase in calcium by Fura2 assay				J Med Chem 53: 2472-81 (2010) Article DOI: 10.1021/jm901621h BindingDB Entry DOI: 10.7270/Q2DN4565
					More data for this Ligand-Target Pair
P2Y purinoceptor 1 (Homo sapiens (Human))	BDBM2 (({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	200	n/a	n/a	n/a	n/a
Bar-Ilan University Curated by ChEMBL					Assay Description Agonist activity at P2Y1 receptor expressed in human HEK293 cells				J Med Chem 53: 2472-81 (2010) Article DOI: 10.1021/jm901621h BindingDB Entry DOI: 10.7270/Q2DN4565
					More data for this Ligand-Target Pair
P2Y purinoceptor 1 (Homo sapiens (Human))	BDBM31995 (ADP | Adenosine Diphosphate (ADP) | CHEMBL14830) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	14	n/a	n/a	n/a	n/a
Bar-Ilan University Curated by ChEMBL					Assay Description Agonist activity at G-protein coupled P2Y1 receptor expressed in human 1321N1 cells assessed as increase in calcium by Fura2 assay				J Med Chem 53: 2472-81 (2010) Article DOI: 10.1021/jm901621h BindingDB Entry DOI: 10.7270/Q2DN4565
					More data for this Ligand-Target Pair
P2Y purinoceptor 1 (Homo sapiens (Human))	BDBM50308335 (CHEMBL591434 | Di-(2-MeS)-adenosine 5',5''-P1,P4,b...) Show SMILES CSc1nc(N)c2ncn([C@@H]3O[C@H](COP([O-])(=O)OP([O-])(=O)CP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n4cnc5c(N)nc(SC)nc45)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C23H34N10O18P4S2/c1-56-22-28-16(24)10-18(30-22)32(5-26-10)20-14(36)12(34)8(48-20)3-46-54(42,43)50-52(38,39)7-53(40,41)51-55(44,45)47-4-9-13(35)15(37)21(49-9)33-6-27-11-17(25)29-23(57-2)31-19(11)33/h5-6,8-9,12-15,20-21,34-37H,3-4,7H2,1-2H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H2,24,28,30)(H2,25,29,31)/p-4/t8-,9-,12-,13-,14-,15-,20-,21-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	460	n/a	n/a	n/a	n/a
Bar-Ilan University Curated by ChEMBL					Assay Description Agonist activity at G-protein coupled P2Y1 receptor expressed in human 1321N1 cells assessed as increase in calcium by Fura2 assay				J Med Chem 53: 2472-81 (2010) Article DOI: 10.1021/jm901621h BindingDB Entry DOI: 10.7270/Q2DN4565
					More data for this Ligand-Target Pair