Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50006664   

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
Prostaglandin G/H synthase 1/2 (RAT)	BDBM50501720 (CHEMBL4100090) Show SMILES Clc1ncn(c1-c1ccccc1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C15H10Cl2N2/c16-12-6-8-13(9-7-12)19-10-18-15(17)14(19)11-4-2-1-3-5-11/h1-10H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of COX-mediated PGD2/PGE2 production in arachidonic acid-stimulated RBL1 cells preincubated for 2 hrs followed by A23187 induction for 15 ...				J Med Chem 60: 5120-5145 (2017) Article DOI: 10.1021/acs.jmedchem.7b00475 BindingDB Entry DOI: 10.7270/Q21G0Q81
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1/2 (RAT)	BDBM50501719 (CHEMBL4096719) Show SMILES Cc1cc(F)c(-c2c(Cl)ncn2-c2ccc(Cl)cc2)c(F)c1 |(15.62,-14.23,;14.16,-14.72,;13,-13.69,;11.54,-14.18,;10.39,-13.16,;11.24,-15.68,;9.78,-16.17,;9.3,-17.64,;10.21,-18.89,;7.79,-17.65,;7.29,-16.19,;8.53,-15.27,;8.51,-13.73,;9.84,-12.96,;9.83,-11.42,;8.49,-10.66,;8.48,-9.12,;7.16,-11.44,;7.18,-12.98,;12.39,-16.71,;12.07,-18.22,;13.85,-16.23,)| Show InChI InChI=1S/C16H10Cl2F2N2/c1-9-6-12(19)14(13(20)7-9)15-16(18)21-8-22(15)11-4-2-10(17)3-5-11/h2-8H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of COX-mediated PGD2/PGE2 production in arachidonic acid-stimulated RBL1 cells preincubated for 2 hrs followed by A23187 induction for 15 ...				J Med Chem 60: 5120-5145 (2017) Article DOI: 10.1021/acs.jmedchem.7b00475 BindingDB Entry DOI: 10.7270/Q21G0Q81
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1/2 (RAT)	BDBM50501717 (CHEMBL4066021) Show SMILES Fc1ccc(F)c(c1)-c1cnc(Cl)n1-c1ccc(Cl)cc1 Show InChI InChI=1S/C15H8Cl2F2N2/c16-9-1-4-11(5-2-9)21-14(8-20-15(21)17)12-7-10(18)3-6-13(12)19/h1-8H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of COX-mediated PGD2/PGE2 production in arachidonic acid-stimulated RBL1 cells preincubated for 2 hrs followed by A23187 induction for 15 ...				J Med Chem 60: 5120-5145 (2017) Article DOI: 10.1021/acs.jmedchem.7b00475 BindingDB Entry DOI: 10.7270/Q21G0Q81
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1/2 (RAT)	BDBM50501714 (CHEMBL4078728) Show SMILES Fc1ccc(Cl)c(F)c1-c1c(Cl)ncn1-c1ccc(Cl)cc1 |(12.16,-14.89,;12.47,-13.38,;13.93,-12.9,;14.25,-11.39,;13.09,-10.36,;13.39,-8.85,;11.63,-10.85,;10.48,-9.83,;11.33,-12.35,;9.86,-12.84,;9.39,-14.31,;10.3,-15.56,;7.87,-14.32,;7.38,-12.86,;8.61,-11.94,;8.6,-10.4,;9.93,-9.63,;9.92,-8.09,;8.58,-7.33,;8.56,-5.79,;7.24,-8.12,;7.26,-9.65,)| Show InChI InChI=1S/C15H7Cl3F2N2/c16-8-1-3-9(4-2-8)22-7-21-15(18)14(22)12-11(19)6-5-10(17)13(12)20/h1-7H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of COX-mediated PGD2/PGE2 production in arachidonic acid-stimulated RBL1 cells preincubated for 2 hrs followed by A23187 induction for 15 ...				J Med Chem 60: 5120-5145 (2017) Article DOI: 10.1021/acs.jmedchem.7b00475 BindingDB Entry DOI: 10.7270/Q21G0Q81
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1/2 (RAT)	BDBM50501713 (CHEMBL4069992) Show SMILES COc1ccc(cc1)-n1cnc(Cl)c1-c1c(F)cc(F)cc1F |(14.6,-5.48,;13.28,-6.26,;13.29,-7.8,;14.63,-8.56,;14.64,-10.1,;13.31,-10.88,;11.98,-10.13,;11.96,-8.59,;13.33,-12.42,;12.09,-13.33,;12.59,-14.79,;14.1,-14.79,;15.01,-16.03,;14.58,-13.31,;16.04,-12.83,;16.34,-11.33,;15.19,-10.31,;17.8,-10.84,;18.96,-11.86,;20.42,-11.38,;18.65,-13.37,;17.18,-13.86,;16.87,-15.36,)| Show InChI InChI=1S/C16H10ClF3N2O/c1-23-11-4-2-10(3-5-11)22-8-21-16(17)15(22)14-12(19)6-9(18)7-13(14)20/h2-8H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of COX-mediated PGD2/PGE2 production in arachidonic acid-stimulated RBL1 cells preincubated for 2 hrs followed by A23187 induction for 15 ...				J Med Chem 60: 5120-5145 (2017) Article DOI: 10.1021/acs.jmedchem.7b00475 BindingDB Entry DOI: 10.7270/Q21G0Q81
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1/2 (RAT)	BDBM50501718 (CHEMBL4075689) Show SMILES Fc1cccc(F)c1-c1c(Cl)ncn1-c1ccc(Cl)cc1 |(14.61,-12.02,;15.76,-13.04,;17.22,-12.55,;18.38,-13.57,;18.06,-15.08,;16.6,-15.57,;16.29,-17.07,;15.45,-14.54,;13.99,-15.02,;13.52,-16.5,;14.43,-17.74,;12,-16.5,;11.51,-15.04,;12.74,-14.13,;12.73,-12.59,;14.06,-11.81,;14.05,-10.27,;12.71,-9.51,;12.69,-7.97,;11.37,-10.3,;11.39,-11.84,)| Show InChI InChI=1S/C15H8Cl2F2N2/c16-9-4-6-10(7-5-9)21-8-20-15(17)14(21)13-11(18)2-1-3-12(13)19/h1-8H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of COX-mediated PGD2/PGE2 production in arachidonic acid-stimulated RBL1 cells preincubated for 2 hrs followed by A23187 induction for 15 ...				J Med Chem 60: 5120-5145 (2017) Article DOI: 10.1021/acs.jmedchem.7b00475 BindingDB Entry DOI: 10.7270/Q21G0Q81
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1/2 (RAT)	BDBM50501722 (CHEMBL4083158) Show SMILES Fc1ccc(F)c(-c2c(Cl)ncn2-c2ccc(Cl)cc2)c1F |(13.15,-8.82,;12.85,-10.32,;14,-11.35,;13.69,-12.86,;12.23,-13.34,;11.92,-14.85,;11.08,-12.31,;9.62,-12.8,;9.15,-14.27,;10.06,-15.52,;7.63,-14.28,;7.13,-12.82,;8.37,-11.9,;8.36,-10.36,;9.69,-9.59,;9.68,-8.05,;8.33,-7.29,;8.32,-5.75,;7,-8.08,;7.02,-9.61,;11.39,-10.81,;10.23,-9.79,)| Show InChI InChI=1S/C15H7Cl2F3N2/c16-8-1-3-9(4-2-8)22-7-21-15(17)14(22)12-10(18)5-6-11(19)13(12)20/h1-7H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of COX-mediated PGD2/PGE2 production in arachidonic acid-stimulated RBL1 cells preincubated for 2 hrs followed by A23187 induction for 15 ...				J Med Chem 60: 5120-5145 (2017) Article DOI: 10.1021/acs.jmedchem.7b00475 BindingDB Entry DOI: 10.7270/Q21G0Q81
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1/2 (RAT)	BDBM50501716 (CHEMBL4065182) Show SMILES Fc1ccc(F)c(-c2c(Cl)ncn2-c2ccc(Cl)c(F)c2)c1F |(16.53,-9.23,;16.22,-10.74,;17.38,-11.76,;17.07,-13.27,;15.61,-13.76,;15.29,-15.26,;14.46,-12.73,;13,-13.21,;12.52,-14.69,;13.43,-15.93,;11.01,-14.69,;10.51,-13.23,;11.75,-12.32,;11.73,-10.78,;10.4,-10.02,;10.38,-8.49,;11.71,-7.7,;11.7,-6.16,;13.05,-8.46,;14.38,-7.68,;13.06,-10,;14.76,-11.23,;13.61,-10.21,)| Show InChI InChI=1S/C15H6Cl2F4N2/c16-8-2-1-7(5-11(8)20)23-6-22-15(17)14(23)12-9(18)3-4-10(19)13(12)21/h1-6H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of COX-mediated PGD2/PGE2 production in arachidonic acid-stimulated RBL1 cells preincubated for 2 hrs followed by A23187 induction for 15 ...				J Med Chem 60: 5120-5145 (2017) Article DOI: 10.1021/acs.jmedchem.7b00475 BindingDB Entry DOI: 10.7270/Q21G0Q81
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1/2 (RAT)	BDBM50501712 (CHEMBL4090072) Show SMILES Cc1ncn(c1-c1c(F)ccc(F)c1F)-c1ccc(Cl)cc1 |(15,-17.72,;14.09,-16.48,;12.58,-16.48,;12.08,-15.02,;13.32,-14.11,;14.57,-15,;16.03,-14.52,;17.18,-15.54,;16.86,-17.05,;18.64,-15.06,;18.95,-13.55,;17.79,-12.53,;18.1,-11.02,;16.34,-13.01,;15.18,-11.99,;13.31,-12.57,;14.63,-11.79,;14.62,-10.25,;13.28,-9.49,;13.27,-7.95,;11.95,-10.28,;11.97,-11.81,)| Show InChI InChI=1S/C16H10ClF3N2/c1-9-16(14-12(18)6-7-13(19)15(14)20)22(8-21-9)11-4-2-10(17)3-5-11/h2-8H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of COX-mediated PGD2/PGE2 production in arachidonic acid-stimulated RBL1 cells preincubated for 2 hrs followed by A23187 induction for 15 ...				J Med Chem 60: 5120-5145 (2017) Article DOI: 10.1021/acs.jmedchem.7b00475 BindingDB Entry DOI: 10.7270/Q21G0Q81
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1/2 (RAT)	BDBM50501715 (CHEMBL4101156) Show SMILES Fc1ccc(Br)c(F)c1-c1c(Cl)ncn1-c1ccc(Cl)cc1 |(10.69,-14.68,;11.01,-13.17,;12.47,-12.69,;12.78,-11.18,;11.62,-10.15,;11.93,-8.64,;10.17,-10.64,;9.01,-9.62,;9.86,-12.14,;8.4,-12.63,;7.93,-14.1,;8.83,-15.35,;6.41,-14.11,;5.91,-12.65,;7.15,-11.73,;7.14,-10.19,;8.47,-9.42,;8.45,-7.88,;7.11,-7.12,;7.1,-5.58,;5.78,-7.91,;5.8,-9.44,)| Show InChI InChI=1S/C15H7BrCl2F2N2/c16-10-5-6-11(19)12(13(10)20)14-15(18)21-7-22(14)9-3-1-8(17)2-4-9/h1-7H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of COX-mediated PGD2/PGE2 production in arachidonic acid-stimulated RBL1 cells preincubated for 2 hrs followed by A23187 induction for 15 ...				J Med Chem 60: 5120-5145 (2017) Article DOI: 10.1021/acs.jmedchem.7b00475 BindingDB Entry DOI: 10.7270/Q21G0Q81
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1/2 (RAT)	BDBM50501721 (CHEMBL4061224) Show SMILES COc1ccc(cc1)-n1c(Cl)ncc1-c1c(F)cc(F)cc1F |(14.6,-5.48,;13.28,-6.26,;13.29,-7.8,;14.63,-8.56,;14.64,-10.1,;13.31,-10.88,;11.98,-10.13,;11.96,-8.59,;13.33,-12.42,;12.09,-13.33,;10.62,-12.87,;12.59,-14.79,;14.1,-14.79,;14.58,-13.31,;16.04,-12.83,;16.34,-11.33,;15.19,-10.31,;17.8,-10.84,;18.96,-11.86,;20.42,-11.38,;18.65,-13.37,;17.18,-13.86,;16.87,-15.36,)| Show InChI InChI=1S/C16H10ClF3N2O/c1-23-11-4-2-10(3-5-11)22-14(8-21-16(22)17)15-12(19)6-9(18)7-13(15)20/h2-8H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of COX-mediated PGD2/PGE2 production in arachidonic acid-stimulated RBL1 cells preincubated for 2 hrs followed by A23187 induction for 15 ...				J Med Chem 60: 5120-5145 (2017) Article DOI: 10.1021/acs.jmedchem.7b00475 BindingDB Entry DOI: 10.7270/Q21G0Q81
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1/2 (RAT)	BDBM50501711 (CHEMBL4090986) Show SMILES Cc1ncn(c1-c1c(F)ccc(Cl)c1F)-c1ccc(Cl)cc1 |(23.44,-20.94,;22.53,-19.7,;21.02,-19.7,;20.52,-18.24,;21.76,-17.33,;23.01,-18.22,;24.47,-17.74,;24.78,-16.23,;23.62,-15.21,;26.23,-15.75,;27.39,-16.77,;27.08,-18.28,;28.23,-19.31,;25.62,-18.76,;25.3,-20.27,;21.75,-15.79,;23.07,-15.01,;23.06,-13.47,;21.72,-12.71,;21.71,-11.17,;20.39,-13.5,;20.41,-15.03,)| Show InChI InChI=1S/C16H10Cl2F2N2/c1-9-16(14-13(19)7-6-12(18)15(14)20)22(8-21-9)11-4-2-10(17)3-5-11/h2-8H,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.21E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of COX-mediated PGD2/PGE2 production in arachidonic acid-stimulated RBL1 cells preincubated for 2 hrs followed by A23187 induction for 15 ...				J Med Chem 60: 5120-5145 (2017) Article DOI: 10.1021/acs.jmedchem.7b00475 BindingDB Entry DOI: 10.7270/Q21G0Q81
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1/2 (RAT)	BDBM50501723 (CHEMBL4080447) Show SMILES Fc1cccc(F)c1-c1cnc(Cl)n1-c1ccc(Cl)cc1 |(15.83,-12.6,;16.98,-13.62,;18.44,-13.13,;19.6,-14.16,;19.28,-15.67,;17.82,-16.15,;17.51,-17.66,;16.68,-15.12,;15.21,-15.61,;14.74,-17.08,;13.22,-17.09,;12.73,-15.63,;11.26,-15.17,;13.96,-14.71,;13.95,-13.17,;15.28,-12.4,;15.27,-10.86,;13.93,-10.1,;13.91,-8.56,;12.6,-10.88,;12.61,-12.42,)| Show InChI InChI=1S/C15H8Cl2F2N2/c16-9-4-6-10(7-5-9)21-13(8-20-15(21)17)14-11(18)2-1-3-12(14)19/h1-8H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of COX-mediated PGD2/PGE2 production in arachidonic acid-stimulated RBL1 cells preincubated for 2 hrs followed by A23187 induction for 15 ...				J Med Chem 60: 5120-5145 (2017) Article DOI: 10.1021/acs.jmedchem.7b00475 BindingDB Entry DOI: 10.7270/Q21G0Q81
					More data for this Ligand-Target Pair