Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50039824   

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
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50163460 (2-Amino-6-(2-hydroxy-ethylsulfanyl)-4-(3-trifluoro...) Show SMILES Nc1nc(SCCO)c(C#N)c(-c2cccc(c2)C(F)(F)F)c1C#N Show InChI InChI=1S/C16H11F3N4OS/c17-16(18,19)10-3-1-2-9(6-10)13-11(7-20)14(22)23-15(12(13)8-21)25-5-4-24/h1-3,6,24H,4-5H2,(H2,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	14.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universit£t Curated by ChEMBL					Assay Description Antagonist activity at adenosine A1 receptor				J Med Chem 55: 2932-42 (2012) Article DOI: 10.1021/jm201706b BindingDB Entry DOI: 10.7270/Q2RJ4KGS
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50163453 (2-Amino-4-(3-difluoromethoxy-phenyl)-6-(2-hydroxy-...) Show SMILES Nc1nc(SCCO)c(C#N)c(-c2cccc(OC(F)F)c2)c1C#N Show InChI InChI=1S/C16H12F2N4O2S/c17-16(18)24-10-3-1-2-9(6-10)13-11(7-19)14(21)22-15(12(13)8-20)25-5-4-23/h1-3,6,16,23H,4-5H2,(H2,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	39.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universit£t Curated by ChEMBL					Assay Description Antagonist activity at adenosine A1 receptor				J Med Chem 55: 2932-42 (2012) Article DOI: 10.1021/jm201706b BindingDB Entry DOI: 10.7270/Q2RJ4KGS
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50163452 (2-Amino-4-(3-fluoro-phenyl)-6-(2-hydroxy-ethylsulf...) Show SMILES Nc1nc(SCCO)c(C#N)c(-c2cccc(F)c2)c1C#N Show InChI InChI=1S/C15H11FN4OS/c16-10-3-1-2-9(6-10)13-11(7-17)14(19)20-15(12(13)8-18)22-5-4-21/h1-3,6,21H,4-5H2,(H2,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	39.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universit£t Curated by ChEMBL					Assay Description Antagonist activity at adenosine A1 receptor				J Med Chem 55: 2932-42 (2012) Article DOI: 10.1021/jm201706b BindingDB Entry DOI: 10.7270/Q2RJ4KGS
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50163462 (2-Amino-6-(2-hydroxy-ethylsulfanyl)-4-m-tolyl-pyri...) Show SMILES Cc1cccc(c1)-c1c(C#N)c(N)nc(SCCO)c1C#N Show InChI InChI=1S/C16H14N4OS/c1-10-3-2-4-11(7-10)14-12(8-17)15(19)20-16(13(14)9-18)22-6-5-21/h2-4,7,21H,5-6H2,1H3,(H2,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	81.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universit£t Curated by ChEMBL					Assay Description Antagonist activity at adenosine A1 receptor				J Med Chem 55: 2932-42 (2012) Article DOI: 10.1021/jm201706b BindingDB Entry DOI: 10.7270/Q2RJ4KGS
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM13066 (2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid...) Show SMILES OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universit£t Curated by ChEMBL					Assay Description Inhibition of COX1				J Med Chem 55: 2932-42 (2012) Article DOI: 10.1021/jm201706b BindingDB Entry DOI: 10.7270/Q2RJ4KGS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM13066 (2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid...) Show SMILES OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universit£t Curated by ChEMBL					Assay Description Inhibition of COX2				J Med Chem 55: 2932-42 (2012) Article DOI: 10.1021/jm201706b BindingDB Entry DOI: 10.7270/Q2RJ4KGS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM5380 (2,4-Disubstituted Pyrimidine 2d | N-(3,5-dimethylp...) Show SMILES Cc1cc(C)cc(Nc2nccc(n2)-n2ccnc2-c2ccccc2)c1 Show InChI InChI=1S/C21H19N5/c1-15-12-16(2)14-18(13-15)24-21-23-9-8-19(25-21)26-11-10-22-20(26)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universit£t Curated by ChEMBL					Assay Description Antagonist activity at VEGFR2				J Med Chem 55: 2932-42 (2012) Article DOI: 10.1021/jm201706b BindingDB Entry DOI: 10.7270/Q2RJ4KGS
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50207446 (2-(2-(2-chloro-6-fluorophenylamino)-5-methylphenyl...) Show SMILES Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1 Show InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universit£t Curated by ChEMBL					Assay Description Inhibition of COX1				J Med Chem 55: 2932-42 (2012) Article DOI: 10.1021/jm201706b BindingDB Entry DOI: 10.7270/Q2RJ4KGS
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50384799 (CHEMBL2037483) Show SMILES COc1ccc(cc1F)C1NC(NCc2ccccc2)SC1c1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C23H24FN3O3S2/c1-30-20-12-9-17(13-19(20)24)21-22(16-7-10-18(11-8-16)32(25,28)29)31-23(27-21)26-14-15-5-3-2-4-6-15/h2-13,21-23,26-27H,14H2,1H3,(H2,25,28,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universit£t Curated by ChEMBL					Assay Description Inhibition of COX1				J Med Chem 55: 2932-42 (2012) Article DOI: 10.1021/jm201706b BindingDB Entry DOI: 10.7270/Q2RJ4KGS
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 (Homo sapiens (Human))	BDBM5400 (2,4-Disubstituted Pyrimidine 5b | N-(3,5-dimethylp...) Show SMILES Cc1cc(C)cc(Nc2nccc(n2)-n2ccnc2-c2cccnc2)c1 Show InChI InChI=1S/C20H18N6/c1-14-10-15(2)12-17(11-14)24-20-23-7-5-18(25-20)26-9-8-22-19(26)16-4-3-6-21-13-16/h3-13H,1-2H3,(H,23,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.39E+3	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universit£t Curated by ChEMBL					Assay Description Antagonist activity at VEGFR2				J Med Chem 55: 2932-42 (2012) Article DOI: 10.1021/jm201706b BindingDB Entry DOI: 10.7270/Q2RJ4KGS
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM19828 ((1R,2R)-2-{[(3-chlorophenyl)sulfanyl]methyl}-N-(cy...) Show SMILES Clc1cccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)c1 |r| Show InChI InChI=1S/C16H19ClN2OS/c17-13-5-3-6-14(10-13)21-11-12-4-1-2-7-15(12)16(20)19-9-8-18/h3,5-6,10,12,15H,1-2,4,7,9,11H2,(H,19,20)/t12-,15+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universit£t Curated by ChEMBL					Assay Description Inhibition of cathepsin L				J Med Chem 55: 2932-42 (2012) Article DOI: 10.1021/jm201706b BindingDB Entry DOI: 10.7270/Q2RJ4KGS
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM19817 ((1R,2R)-N-(cyanomethyl)-2-[(phenylsulfanyl)methyl]...) Show SMILES O=C(NCC#N)[C@@H]1CCCC[C@H]1CSc1ccccc1 |r| Show InChI InChI=1S/C16H20N2OS/c17-10-11-18-16(19)15-9-5-4-6-13(15)12-20-14-7-2-1-3-8-14/h1-3,7-8,13,15H,4-6,9,11-12H2,(H,18,19)/t13-,15+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universit£t Curated by ChEMBL					Assay Description Inhibition of cathepsin B				J Med Chem 55: 2932-42 (2012) Article DOI: 10.1021/jm201706b BindingDB Entry DOI: 10.7270/Q2RJ4KGS
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50207446 (2-(2-(2-chloro-6-fluorophenylamino)-5-methylphenyl...) Show SMILES Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1 Show InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universit£t Curated by ChEMBL					Assay Description Inhibition of COX2				J Med Chem 55: 2932-42 (2012) Article DOI: 10.1021/jm201706b BindingDB Entry DOI: 10.7270/Q2RJ4KGS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Procathepsin L (Homo sapiens (Human))	BDBM19817 ((1R,2R)-N-(cyanomethyl)-2-[(phenylsulfanyl)methyl]...) Show SMILES O=C(NCC#N)[C@@H]1CCCC[C@H]1CSc1ccccc1 |r| Show InChI InChI=1S/C16H20N2OS/c17-10-11-18-16(19)15-9-5-4-6-13(15)12-20-14-7-2-1-3-8-14/h1-3,7-8,13,15H,4-6,9,11-12H2,(H,18,19)/t13-,15+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universit£t Curated by ChEMBL					Assay Description Inhibition of cathepsin L				J Med Chem 55: 2932-42 (2012) Article DOI: 10.1021/jm201706b BindingDB Entry DOI: 10.7270/Q2RJ4KGS
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Homo sapiens (Human))	BDBM50049661 (3''''-Fluoro-4''''-methoxy-[1,1'';2'',1'''']terphe...) Show SMILES COc1ccc(cc1F)-c1ccccc1-c1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C19H16FNO3S/c1-24-19-11-8-14(12-18(19)20)17-5-3-2-4-16(17)13-6-9-15(10-7-13)25(21,22)23/h2-12H,1H3,(H2,21,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.16E+4	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universit£t Curated by ChEMBL					Assay Description Inhibition of COX1				J Med Chem 55: 2932-42 (2012) Article DOI: 10.1021/jm201706b BindingDB Entry DOI: 10.7270/Q2RJ4KGS
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM19828 ((1R,2R)-2-{[(3-chlorophenyl)sulfanyl]methyl}-N-(cy...) Show SMILES Clc1cccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)c1 |r| Show InChI InChI=1S/C16H19ClN2OS/c17-13-5-3-6-14(10-13)21-11-12-4-1-2-7-15(12)16(20)19-9-8-18/h3,5-6,10,12,15H,1-2,4,7,9,11H2,(H,19,20)/t12-,15+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.02E+5	n/a	n/a	n/a	n/a	n/a	n/a
Rheinische Friedrich-Wilhelms-Universit£t Curated by ChEMBL					Assay Description Inhibition of cathepsin B				J Med Chem 55: 2932-42 (2012) Article DOI: 10.1021/jm201706b BindingDB Entry DOI: 10.7270/Q2RJ4KGS
					More data for this Ligand-Target Pair