Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 2242   

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 13 (Homo sapiens (Human))	BDBM359085 (US10220040, Compound Ih-(S-isomer)) Show SMILES CCOC(=O)C(C)(C)CCCC[C@H](N1CCc2sccc2C1)c1ccccc1Cl |r| Show InChI InChI=1S/C24H32ClNO2S/c1-4-28-23(27)24(2,3)14-8-7-11-21(19-9-5-6-10-20(19)25)26-15-12-22-18(17-26)13-16-29-22/h5-6,9-10,13,16,21H,4,7-8,11-12,14-15,17H2,1-3H3/t21-/m0/s1	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	3.37E+7	n/a	n/a	n/a	n/a
Cerenis Therapeutics Holding SA US Patent					Assay Description Compounds were assayed for their agonist activity on P2Y13 GPCR transfected cells using a Ca++ flux assay (associated to fluorescent dye detection) w...				US Patent US10220040 (2019) BindingDB Entry DOI: 10.7270/Q20K2BVK
					More data for this Ligand-Target Pair
P2Y purinoceptor 13 (Homo sapiens (Human))	BDBM359083 (US10220040, Compound Va) Show SMILES CC(C)(CCCCCC(N1CCC(O)\C(C1)=C\C(O)=O)c1ccccc1Cl)C(O)=O Show InChI InChI=1S/C23H32ClNO5/c1-23(2,22(29)30)12-7-3-4-10-19(17-8-5-6-9-18(17)24)25-13-11-20(26)16(15-25)14-21(27)28/h5-6,8-9,14,19-20,26H,3-4,7,10-13,15H2,1-2H3,(H,27,28)(H,29,30)/b16-14+	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	5.52E+7	n/a	n/a	n/a	n/a
Cerenis Therapeutics Holding SA US Patent					Assay Description Compounds were assayed for their agonist activity on P2Y13 GPCR transfected cells using a Ca++ flux assay (associated to fluorescent dye detection) w...				US Patent US10220040 (2019) BindingDB Entry DOI: 10.7270/Q20K2BVK
					More data for this Ligand-Target Pair
P2Y purinoceptor 13 (Homo sapiens (Human))	BDBM359084 (US10220040, Compound Ih-(R-isomer)) Show SMILES CCOC(=O)C(C)(C)CCCC[C@@H](N1CCc2sccc2C1)c1ccccc1Cl |r| Show InChI InChI=1S/C24H32ClNO2S/c1-4-28-23(27)24(2,3)14-8-7-11-21(19-9-5-6-10-20(19)25)26-15-12-22-18(17-26)13-16-29-22/h5-6,9-10,13,16,21H,4,7-8,11-12,14-15,17H2,1-3H3/t21-/m1/s1	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	4.24E+7	n/a	n/a	n/a	n/a
Cerenis Therapeutics Holding SA US Patent					Assay Description Compounds were assayed for their agonist activity on P2Y13 GPCR transfected cells using a Ca++ flux assay (associated to fluorescent dye detection) w...				US Patent US10220040 (2019) BindingDB Entry DOI: 10.7270/Q20K2BVK
					More data for this Ligand-Target Pair
P2Y purinoceptor 13 (Homo sapiens (Human))	BDBM359086 (US10220040, Compound IIa) Show SMILES CN(C)c1ncc(CN2CCC(CC2)c2cc(O)nc(n2)N2CCOCC2)cn1 Show InChI InChI=1S/C20H29N7O2/c1-25(2)19-21-12-15(13-22-19)14-26-5-3-16(4-6-26)17-11-18(28)24-20(23-17)27-7-9-29-10-8-27/h11-13,16H,3-10,14H2,1-2H3,(H,23,24,28)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	4.03E+7	n/a	n/a	n/a	n/a
Cerenis Therapeutics Holding SA US Patent					Assay Description Compounds were assayed for their agonist activity on P2Y13 GPCR transfected cells using a Ca++ flux assay (associated to fluorescent dye detection) w...				US Patent US10220040 (2019) BindingDB Entry DOI: 10.7270/Q20K2BVK
					More data for this Ligand-Target Pair
P2Y purinoceptor 13 (Homo sapiens (Human))	BDBM50118225 (ARL 69931MX | Adenosine triphosphate derivative | ...) Show SMILES CSCCNc1nc(SCCC(F)(F)F)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]1O Show InChI InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/t8-,10-,11-,14-/m1/s1	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	n/a	n/a	6.32E+3	n/a	n/a	n/a	n/a
Cerenis Therapeutics Holding SA US Patent					Assay Description Compounds were assayed for their agonist activity on P2Y13 GPCR transfected cells using a Ca++ flux assay (associated to fluorescent dye detection) w...				US Patent US10220040 (2019) BindingDB Entry DOI: 10.7270/Q20K2BVK
					More data for this Ligand-Target Pair
P2Y purinoceptor 13 (Homo sapiens (Human))	BDBM359088 (US10220040, Compound IIc) Show SMILES CNc1ncc(CN2CCC(CC2)c2cc(O)nc(n2)N2CCCCC2)cn1 Show InChI InChI=1S/C20H29N7O/c1-21-19-22-12-15(13-23-19)14-26-9-5-16(6-10-26)17-11-18(28)25-20(24-17)27-7-3-2-4-8-27/h11-13,16H,2-10,14H2,1H3,(H,21,22,23)(H,24,25,28)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	6.63E+6	n/a	n/a	n/a	n/a
Cerenis Therapeutics Holding SA US Patent					Assay Description Compounds were assayed for their agonist activity on P2Y13 GPCR transfected cells using a Ca++ flux assay (associated to fluorescent dye detection) w...				US Patent US10220040 (2019) BindingDB Entry DOI: 10.7270/Q20K2BVK
					More data for this Ligand-Target Pair
P2Y purinoceptor 13 (Homo sapiens (Human))	BDBM359089 (US10220040, Compound VIIa) Show SMILES O=C(C1OCCc2ccccc12)N1CCC2(CC1)Nc1ccccc1-n1cccc21 Show InChI InChI=1S/C25H25N3O2/c29-24(23-19-7-2-1-6-18(19)11-17-30-23)27-15-12-25(13-16-27)22-10-5-14-28(22)21-9-4-3-8-20(21)26-25/h1-10,14,23,26H,11-13,15-17H2	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	4.03E+7	n/a	n/a	n/a	n/a
Cerenis Therapeutics Holding SA US Patent					Assay Description Compounds were assayed for their agonist activity on P2Y13 GPCR transfected cells using a Ca++ flux assay (associated to fluorescent dye detection) w...				US Patent US10220040 (2019) BindingDB Entry DOI: 10.7270/Q20K2BVK
					More data for this Ligand-Target Pair
P2Y purinoceptor 13 (Homo sapiens (Human))	BDBM359090 (US10220040, Compound XIa) Show SMILES COCCNCC(=O)Nc1ccc2OCCOc2c1 Show InChI InChI=1S/C13H18N2O4/c1-17-5-4-14-9-13(16)15-10-2-3-11-12(8-10)19-7-6-18-11/h2-3,8,14H,4-7,9H2,1H3,(H,15,16)	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	4.89E+4	n/a	n/a	n/a	n/a
Cerenis Therapeutics Holding SA US Patent					Assay Description Compounds were assayed for their agonist activity on P2Y13 GPCR transfected cells using a Ca++ flux assay (associated to fluorescent dye detection) w...				US Patent US10220040 (2019) BindingDB Entry DOI: 10.7270/Q20K2BVK
					More data for this Ligand-Target Pair
P2Y purinoceptor 13 (Homo sapiens (Human))	BDBM359087 (US10220040, Compound IIb) Show SMILES COc1ccc(CN2CCC(CC2)c2cc(O)nc(n2)N2CCCCC2)cc1O Show InChI InChI=1S/C22H30N4O3/c1-29-20-6-5-16(13-19(20)27)15-25-11-7-17(8-12-25)18-14-21(28)24-22(23-18)26-9-3-2-4-10-26/h5-6,13-14,17,27H,2-4,7-12,15H2,1H3,(H,23,24,28)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	2.99E+5	n/a	n/a	n/a	n/a
Cerenis Therapeutics Holding SA US Patent					Assay Description Compounds were assayed for their agonist activity on P2Y13 GPCR transfected cells using a Ca++ flux assay (associated to fluorescent dye detection) w...				US Patent US10220040 (2019) BindingDB Entry DOI: 10.7270/Q20K2BVK
					More data for this Ligand-Target Pair