Compile Data Set for Download or QSAR

Found 2058 hits with Last Name = 'chu' and Initial = 'b'   

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
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50511450 (CHEMBL4436749) Show SMILES CC(=O)Nc1cc2NCCCc2c(n1)-c1cccc(C)c1C Show InChI InChI=1S/C18H21N3O/c1-11-6-4-7-14(12(11)2)18-15-8-5-9-19-16(15)10-17(21-18)20-13(3)22/h4,6-7,10,19H,5,8-9H2,1-3H3,(H,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	0.00200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Reversible inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for...				ACS Med Chem Lett 11: 358-364 (2020) Article DOI: 10.1021/acsmedchemlett.9b00420 BindingDB Entry DOI: 10.7270/Q2PV6PPZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Oxidized purine nucleoside triphosphate hydrolase (Homo sapiens (Human))	BDBM50511450 (CHEMBL4436749) Show SMILES CC(=O)Nc1cc2NCCCc2c(n1)-c1cccc(C)c1C Show InChI InChI=1S/C18H21N3O/c1-11-6-4-7-14(12(11)2)18-15-8-5-9-19-16(15)10-17(21-18)20-13(3)22/h4,6-7,10,19H,5,8-9H2,1-3H3,(H,20,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	0.00200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. Curated by ChEMBL					Assay Description Reversible inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for...				ACS Med Chem Lett 11: 358-364 (2020) Article DOI: 10.1021/acsmedchemlett.9b00420 BindingDB Entry DOI: 10.7270/Q2PV6PPZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50170654 ((+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)...) Show SMILES CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C |r| Show InChI InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin School of Medicine and Public Health Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain microsomes				Bioorg Med Chem 18: 4397-404 (2010) Article DOI: 10.1016/j.bmc.2010.04.078 BindingDB Entry DOI: 10.7270/Q20C4VZT
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50170654 ((+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)...) Show SMILES CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C |r| Show InChI InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	0.0110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin School of Medicine and Public Health Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver microsomes				Bioorg Med Chem 18: 4397-404 (2010) Article DOI: 10.1016/j.bmc.2010.04.078 BindingDB Entry DOI: 10.7270/Q20C4VZT
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Homo sapiens (Human))	BDBM50170654 ((+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)...) Show SMILES CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C |r| Show InChI InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents	Article PubMed	0.0800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin School of Medicine and Public Health Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from sigma 1 receptor expressed in Saccharomyces cerevisiae WA0				Bioorg Med Chem 18: 4397-404 (2010) Article DOI: 10.1016/j.bmc.2010.04.078 BindingDB Entry DOI: 10.7270/Q20C4VZT
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50321088 (CHEMBL1163765 | N-Dibutyl-3-(4-nitrophenyl)ethylam...) Show SMILES CCCCN(CCCC)CCCc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C17H28N2O2/c1-3-5-13-18(14-6-4-2)15-7-8-16-9-11-17(12-10-16)19(20)21/h9-12H,3-8,13-15H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin School of Medicine and Public Health Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting				Bioorg Med Chem 18: 4397-404 (2010) Article DOI: 10.1016/j.bmc.2010.04.078 BindingDB Entry DOI: 10.7270/Q20C4VZT
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM21173 (1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1 Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-CCPA binding to rat adenosine A1 receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50110982 (2-[4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-pur...) Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)NCCO)cc1 Show InChI InChI=1S/C18H21N5O5/c1-2-8-23-17(26)14-16(22-18(23)27)21-15(20-14)11-3-5-12(6-4-11)28-10-13(25)19-7-9-24/h3-6,24H,2,7-10H2,1H3,(H,19,25)(H,20,21)(H,22,27)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50110977 (1-Butyl-8-(4-{2-[4-(2-methoxy-phenyl)-piperazin-1-...) Show SMILES CCCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)N2CCN(CC2)c2ccccc2OC)cc1 Show InChI InChI=1S/C28H32N6O5/c1-3-4-13-34-27(36)24-26(31-28(34)37)30-25(29-24)19-9-11-20(12-10-19)39-18-23(35)33-16-14-32(15-17-33)21-7-5-6-8-22(21)38-2/h5-12H,3-4,13-18H2,1-2H3,(H,29,30)(H,31,37)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50110992 (8-{4-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethoxy]-ph...) Show SMILES CCCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1 Show InChI InChI=1S/C28H32N6O4/c1-2-3-13-34-27(36)24-26(31-28(34)37)30-25(29-24)21-9-11-22(12-10-21)38-19-23(35)33-16-14-32(15-17-33)18-20-7-5-4-6-8-20/h4-12H,2-3,13-19H2,1H3,(H,29,30)(H,31,37)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50207816 (CHEMBL273094 | N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCN)cc1 Show InChI InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Binding affinity towards rat Adenosine A1 receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50086170 ((4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-di...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C#N)cc1 Show InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	1.97	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Binding affinity towards human Adenosine A2B receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50110975 (8-(4-Iodo-phenyl)-1,3-dipropyl-3,7-dihydro-purine-...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(I)cc1 Show InChI InChI=1S/C17H19IN4O2/c1-3-9-21-15-13(16(23)22(10-4-2)17(21)24)19-14(20-15)11-5-7-12(18)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-CCPA binding to rat adenosine A1 receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Beta-1/Beta-2/Beta-3 adrenergic receptor (Rattus norvegicus (Rat))	BDBM25761 (Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...) Show SMILES CC(C)NCC(O)COc1cccc2ccccc12 Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Virginia Commonwealth University Curated by ChEMBL					Assay Description Inhibitory activity against beta adrenergic receptor of rat frontal cortex homogenate using (1.0 nM) [3H]- dihydroalprenolol				J Med Chem 32: 859-63 (1989) BindingDB Entry DOI: 10.7270/Q2571CMK
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50110975 (8-(4-Iodo-phenyl)-1,3-dipropyl-3,7-dihydro-purine-...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(I)cc1 Show InChI InChI=1S/C17H19IN4O2/c1-3-9-21-15-13(16(23)22(10-4-2)17(21)24)19-14(20-15)11-5-7-12(18)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,19,20)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50110971 (8-(4-Bromo-phenyl)-1-butyl-3,7-dihydro-purine-2,6-...) Show SMILES CCCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(Br)cc1 Show InChI InChI=1S/C15H15BrN4O2/c1-2-3-8-20-14(21)11-13(19-15(20)22)18-12(17-11)9-4-6-10(16)7-5-9/h4-7H,2-3,8H2,1H3,(H,17,18)(H,19,22)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50110984 (4-{2-[4-(1-Butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-p...) Show SMILES CCCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)N2CCN(CC2)C(=O)OCc2ccccc2)cc1 Show InChI InChI=1S/C29H32N6O6/c1-2-3-13-35-27(37)24-26(32-28(35)38)31-25(30-24)21-9-11-22(12-10-21)40-19-23(36)33-14-16-34(17-15-33)29(39)41-18-20-7-5-4-6-8-20/h4-12H,2-3,13-19H2,1H3,(H,30,31)(H,32,38)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50110979 (CHEMBL284288 | [4-(2,6-Dioxo-1-propyl-2,3,6,7-tetr...) Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)OC)cc1 Show InChI InChI=1S/C17H18N4O5/c1-3-8-21-16(23)13-15(20-17(21)24)19-14(18-13)10-4-6-11(7-5-10)26-9-12(22)25-2/h4-7H,3,8-9H2,1-2H3,(H,18,19)(H,20,24)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50110969 (8-(4-Bromo-phenyl)-1,3-dipropyl-3,7-dihydro-purine...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(Br)cc1 Show InChI InChI=1S/C17H19BrN4O2/c1-3-9-21-15-13(16(23)22(10-4-2)17(21)24)19-14(20-15)11-5-7-12(18)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,19,20)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM24621 (CG-003 | N-{2-[4-(hydroxycarbamoyl)phenoxy]ethyl}-...) Show SMILES ONC(=O)c1ccc(OCCNC(=O)c2cc3ccccc3o2)cc1 Show InChI InChI=1S/C18H16N2O5/c21-17(20-23)12-5-7-14(8-6-12)24-10-9-19-18(22)16-11-13-3-1-2-4-15(13)25-16/h1-8,11,23H,9-10H2,(H,19,22)(H,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	4	-47.5	n/a	n/a	n/a	n/a	n/a	7.4	22
Celera Genomics					Assay Description HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...				Mol Cancer Ther 5: 1309-17 (2006) Article DOI: 10.1158/1535-7163.MCT-05-0442 BindingDB Entry DOI: 10.7270/Q2DF6PJJ
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A (Homo sapiens (Human))	BDBM50230294 (CHEMBL4071740) Show SMILES CO[C@@H]1CC\C=C\c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C |r,t:5| Show InChI InChI=1S/C36H48N4O7/c1-22(2)32-34(43)37-30(21-26-13-9-15-28(41)20-26)35(44)40-18-10-16-29(39-40)36(45)47-24(4)27-14-8-12-25(19-27)11-6-7-17-31(46-5)23(3)33(42)38-32/h6,8-9,11-15,19-20,22-24,29-32,39,41H,7,10,16-18,21H2,1-5H3,(H,37,43)(H,38,42)/b11-6+/t23-,24-,29+,30+,31-,32+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Selcia Ltd. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) using Su...				J Med Chem 60: 1000-1017 (2017) Article DOI: 10.1021/acs.jmedchem.6b01329 BindingDB Entry DOI: 10.7270/Q2JQ137K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50155250 (3-[3-(2,3-Dihydro-1H-isoindol-5-ylcarbamoyl)-propi...) Show SMILES OC(=O)CC(NC(=O)CCC(=O)Nc1ccc2CNCc2c1)c1ccccc1 Show InChI InChI=1S/C21H23N3O4/c25-19(23-17-7-6-15-12-22-13-16(15)10-17)8-9-20(26)24-18(11-21(27)28)14-4-2-1-3-5-14/h1-7,10,18,22H,8-9,11-13H2,(H,23,25)(H,24,26)(H,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
A.V. Bogatsky Physico-Chemical Institute of the National Academy of Sciences of Ukraine Curated by ChEMBL					Assay Description In vitro binding affinity for FITC-labeled fibrinogen binding to alphaIIb-beta3 receptor of human platelets				Bioorg Med Chem Lett 14: 5533-5 (2004) Article DOI: 10.1016/j.bmcl.2004.09.002 BindingDB Entry DOI: 10.7270/Q2J38T9M
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A (Homo sapiens (Human))	BDBM50230211 (CHEMBL4063126) Show SMILES CC(C)[C@@H]1NC(=O)CCCC\C=C\c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O |r,t:11| Show InChI InChI=1S/C28H40N4O5/c1-18(2)25-26(34)29-19(3)27(35)32-16-10-14-23(31-32)28(36)37-20(4)22-13-9-12-21(17-22)11-7-5-6-8-15-24(33)30-25/h7,9,11-13,17-20,23,25,31H,5-6,8,10,14-16H2,1-4H3,(H,29,34)(H,30,33)/b11-7+/t19-,20+,23-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Selcia Ltd. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) using Su...				J Med Chem 60: 1000-1017 (2017) Article DOI: 10.1021/acs.jmedchem.6b01329 BindingDB Entry DOI: 10.7270/Q2JQ137K
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50110966 (8-(4-Bromo-phenyl)-1-propyl-3,7-dihydro-purine-2,6...) Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(Br)cc1 Show InChI InChI=1S/C14H13BrN4O2/c1-2-7-19-13(20)10-12(18-14(19)21)17-11(16-10)8-3-5-9(15)6-4-8/h3-6H,2,7H2,1H3,(H,16,17)(H,18,21)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50018152 (8-Phenyl-1-propyl-3,7-dihydro-purine-2,6-dione | C...) Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccccc1 Show InChI InChI=1S/C14H14N4O2/c1-2-8-18-13(19)10-12(17-14(18)20)16-11(15-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,15,16)(H,17,20)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Rattus norvegicus (rat))	BDBM50176050 (8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...) Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	5.01	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Jagiellonian University Medical College Curated by ChEMBL					Assay Description Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane				Bioorg Med Chem 15: 6956-74 (2007) Article DOI: 10.1016/j.bmc.2007.07.051 BindingDB Entry DOI: 10.7270/Q26W99TB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Rattus norvegicus (rat))	BDBM50176050 (8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...) Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	5.15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Jagiellonian University Curated by ChEMBL					Assay Description Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane				Bioorg Med Chem 15: 5003-17 (2007) Article DOI: 10.1016/j.bmc.2007.04.018 BindingDB Entry DOI: 10.7270/Q2833RR7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50110980 (4-{2-[4-(1-Butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-p...) Show SMILES CCCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)Nc2ccc(cc2)C(=O)OC)cc1 Show InChI InChI=1S/C25H25N5O6/c1-3-4-13-30-23(32)20-22(29-25(30)34)28-21(27-20)15-7-11-18(12-8-15)36-14-19(31)26-17-9-5-16(6-10-17)24(33)35-2/h5-12H,3-4,13-14H2,1-2H3,(H,26,31)(H,27,28)(H,29,34)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50110973 (1-Butyl-8-{4-[2-(4-ethyl-piperazin-1-yl)-2-oxo-eth...) Show SMILES CCCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)N2CCN(CC)CC2)cc1 Show InChI InChI=1S/C23H30N6O4/c1-3-5-10-29-22(31)19-21(26-23(29)32)25-20(24-19)16-6-8-17(9-7-16)33-15-18(30)28-13-11-27(4-2)12-14-28/h6-9H,3-5,10-15H2,1-2H3,(H,24,25)(H,26,32)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50110969 (8-(4-Bromo-phenyl)-1,3-dipropyl-3,7-dihydro-purine...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(Br)cc1 Show InChI InChI=1S/C17H19BrN4O2/c1-3-9-21-15-13(16(23)22(10-4-2)17(21)24)19-14(20-15)11-5-7-12(18)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-CCPA binding to rat adenosine A1 receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50321099 (CHEMBL1163919 | N-propyl-N-4-aminophenylethyl-3-(4...) Show SMILES CCCN(CCCc1ccc(cc1)[N+]([O-])=O)CCc1ccc(N)cc1 Show InChI InChI=1S/C20H27N3O2/c1-2-14-22(16-13-18-5-9-19(21)10-6-18)15-3-4-17-7-11-20(12-8-17)23(24)25/h5-12H,2-4,13-16,21H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Wisconsin School of Medicine and Public Health Curated by ChEMBL					Assay Description Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting				Bioorg Med Chem 18: 4397-404 (2010) Article DOI: 10.1016/j.bmc.2010.04.078 BindingDB Entry DOI: 10.7270/Q20C4VZT
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM24620 (CG-002 | N-{2-[4-(hydroxycarbamoyl)phenoxy]ethyl}n...) Show SMILES ONC(=O)c1ccc(OCCNC(=O)c2ccc3ccccc3c2)cc1 Show InChI InChI=1S/C20H18N2O4/c23-19(17-6-5-14-3-1-2-4-16(14)13-17)21-11-12-26-18-9-7-15(8-10-18)20(24)22-25/h1-10,13,25H,11-12H2,(H,21,23)(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6	-46.5	n/a	n/a	n/a	n/a	n/a	7.4	22
Celera Genomics					Assay Description HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...				Mol Cancer Ther 5: 1309-17 (2006) Article DOI: 10.1158/1535-7163.MCT-05-0442 BindingDB Entry DOI: 10.7270/Q2DF6PJJ
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50110991 (4-{2-[4-(1-Butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-p...) Show SMILES CCCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)N2CCN(CC2)C(=O)OCC)cc1 Show InChI InChI=1S/C24H30N6O6/c1-3-5-10-30-22(32)19-21(27-23(30)33)26-20(25-19)16-6-8-17(9-7-16)36-15-18(31)28-11-13-29(14-12-28)24(34)35-4-2/h6-9H,3-5,10-15H2,1-2H3,(H,25,26)(H,27,33)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50110983 (8-{4-[2-(4-Acetyl-piperazin-1-yl)-2-oxo-ethoxy]-ph...) Show SMILES CCCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)N2CCN(CC2)C(C)=O)cc1 Show InChI InChI=1S/C23H28N6O5/c1-3-4-9-29-22(32)19-21(26-23(29)33)25-20(24-19)16-5-7-17(8-6-16)34-14-18(31)28-12-10-27(11-13-28)15(2)30/h5-8H,3-4,9-14H2,1-2H3,(H,24,25)(H,26,33)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A (Homo sapiens (Human))	BDBM50022815 ((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...) Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r| Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	6.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Selcia Ltd. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) using Su...				J Med Chem 60: 1000-1017 (2017) Article DOI: 10.1021/acs.jmedchem.6b01329 BindingDB Entry DOI: 10.7270/Q2JQ137K
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50110978 (8-(4-Bromo-phenyl)-1-prop-2-ynyl-3,7-dihydro-purin...) Show SMILES Brc1ccc(cc1)-c1nc2[nH]c(=O)n(CC#C)c(=O)c2[nH]1 Show InChI InChI=1S/C14H9BrN4O2/c1-2-7-19-13(20)10-12(18-14(19)21)17-11(16-10)8-3-5-9(15)6-4-8/h1,3-6H,7H2,(H,16,17)(H,18,21)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM24622 (3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...) Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	7	-46.1	n/a	n/a	n/a	n/a	n/a	7.4	22
Celera Genomics					Assay Description HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...				Mol Cancer Ther 5: 1309-17 (2006) Article DOI: 10.1158/1535-7163.MCT-05-0442 BindingDB Entry DOI: 10.7270/Q2DF6PJJ
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A (Homo sapiens (Human))	BDBM50230212 (CHEMBL4084776) Show SMILES CO[C@@H]1CC\C=C\c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C |r,t:5| Show InChI InChI=1S/C30H44N4O6/c1-18(2)26-28(36)31-20(4)29(37)34-16-10-14-24(33-34)30(38)40-21(5)23-13-9-12-22(17-23)11-7-8-15-25(39-6)19(3)27(35)32-26/h7,9,11-13,17-21,24-26,33H,8,10,14-16H2,1-6H3,(H,31,36)(H,32,35)/b11-7+/t19-,20+,21-,24+,25-,26+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Selcia Ltd. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) using Su...				J Med Chem 60: 1000-1017 (2017) Article DOI: 10.1021/acs.jmedchem.6b01329 BindingDB Entry DOI: 10.7270/Q2JQ137K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50155251 (3-[3-(2,3-Dihydro-1H-isoindol-5-ylcarbamoyl)-propi...) Show SMILES OC(=O)CCNC(=O)CCC(=O)Nc1ccc2CNCc2c1 Show InChI InChI=1S/C15H19N3O4/c19-13(17-6-5-15(21)22)3-4-14(20)18-12-2-1-10-8-16-9-11(10)7-12/h1-2,7,16H,3-6,8-9H2,(H,17,19)(H,18,20)(H,21,22)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
A.V. Bogatsky Physico-Chemical Institute of the National Academy of Sciences of Ukraine Curated by ChEMBL					Assay Description In vitro binding affinity for FITC-labeled fibrinogen binding to alphaIIb-beta3 receptor of human platelets				Bioorg Med Chem Lett 14: 5533-5 (2004) Article DOI: 10.1016/j.bmcl.2004.09.002 BindingDB Entry DOI: 10.7270/Q2J38T9M
					More data for this Ligand-Target Pair
Histone deacetylase 3 (Homo sapiens (Human))	BDBM24622 (3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...) Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	8.20	-45.7	n/a	n/a	n/a	n/a	n/a	7.4	22
Celera Genomics					Assay Description HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...				Mol Cancer Ther 5: 1309-17 (2006) Article DOI: 10.1158/1535-7163.MCT-05-0442 BindingDB Entry DOI: 10.7270/Q2DF6PJJ
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50110986 (CHEMBL288459 | N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1...) Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)NCCN)cc1 Show InChI InChI=1S/C18H22N6O4/c1-2-9-24-17(26)14-16(23-18(24)27)22-15(21-14)11-3-5-12(6-4-11)28-10-13(25)20-8-7-19/h3-6H,2,7-10,19H2,1H3,(H,20,25)(H,21,22)(H,23,27)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50110990 (CHEMBL37082 | [4-(1-Butyl-2,6-dioxo-2,3,6,7-tetrah...) Show SMILES CCCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(O)=O)cc1 Show InChI InChI=1S/C17H18N4O5/c1-2-3-8-21-16(24)13-15(20-17(21)25)19-14(18-13)10-4-6-11(7-5-10)26-9-12(22)23/h4-7H,2-3,8-9H2,1H3,(H,18,19)(H,20,25)(H,22,23)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	10.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50110985 (1-Butyl-8-phenyl-3,7-dihydro-purine-2,6-dione | CH...) Show SMILES CCCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccccc1 Show InChI InChI=1S/C15H16N4O2/c1-2-3-9-19-14(20)11-13(18-15(19)21)17-12(16-11)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,16,17)(H,18,21)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	11.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50110971 (8-(4-Bromo-phenyl)-1-butyl-3,7-dihydro-purine-2,6-...) Show SMILES CCCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(Br)cc1 Show InChI InChI=1S/C15H15BrN4O2/c1-2-3-8-20-14(21)11-13(19-15(20)22)18-12(17-11)9-4-6-10(16)7-5-9/h4-7H,2-3,8H2,1H3,(H,17,18)(H,19,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-CCPA binding to rat adenosine A1 receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50110987 (6-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-...) Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc2cc(ccc2c1)C(O)=O Show InChI InChI=1S/C19H16N4O4/c1-2-7-23-17(24)14-16(22-19(23)27)21-15(20-14)12-5-3-11-9-13(18(25)26)6-4-10(11)8-12/h3-6,8-9H,2,7H2,1H3,(H,20,21)(H,22,27)(H,25,26)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50042211 (8-Cyclopentyl-1-propyl-3,7-dihydro-purine-2,6-dion...) Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)C1CCCC1 Show InChI InChI=1S/C13H18N4O2/c1-2-7-17-12(18)9-11(16-13(17)19)15-10(14-9)8-5-3-4-6-8/h8H,2-7H2,1H3,(H,14,15)(H,16,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-CCPA binding to rat adenosine A1 receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Rattus norvegicus (rat))	BDBM50110975 (8-(4-Iodo-phenyl)-1,3-dipropyl-3,7-dihydro-purine-...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(I)cc1 Show InChI InChI=1S/C17H19IN4O2/c1-3-9-21-15-13(16(23)22(10-4-2)17(21)24)19-14(20-15)11-5-7-12(18)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-MSX-2 binding to rat adenosine A2A receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A (Homo sapiens (Human))	BDBM50230213 (CHEMBL4092526) Show SMILES CO[C@@H]1CC\C=C\c2cccc(COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cccc(O)c3)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C)c2 |r,t:5| Show InChI InChI=1S/C35H46N4O7/c1-22(2)31-33(42)36-29(20-25-12-8-14-27(40)19-25)34(43)39-17-9-15-28(38-39)35(44)46-21-26-13-7-11-24(18-26)10-5-6-16-30(45-4)23(3)32(41)37-31/h5,7-8,10-14,18-19,22-23,28-31,38,40H,6,9,15-17,20-21H2,1-4H3,(H,36,42)(H,37,41)/b10-5+/t23-,28+,29+,30-,31+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Selcia Ltd. Curated by ChEMBL					Assay Description Inhibition of full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) using Su...				J Med Chem 60: 1000-1017 (2017) Article DOI: 10.1021/acs.jmedchem.6b01329 BindingDB Entry DOI: 10.7270/Q2JQ137K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50110976 (3-[4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-pur...) Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(C=CC(O)=O)cc1 |w:19.21| Show InChI InChI=1S/C17H16N4O4/c1-2-9-21-16(24)13-15(20-17(21)25)19-14(18-13)11-6-3-10(4-7-11)5-8-12(22)23/h3-8H,2,9H2,1H3,(H,18,19)(H,20,25)(H,22,23)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	14.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50110989 (1-Butyl-8-{4-[2-oxo-2-(4-phenyl-piperazin-1-yl)-et...) Show SMILES CCCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(OCC(=O)N2CCN(CC2)c2ccccc2)cc1 Show InChI InChI=1S/C27H30N6O4/c1-2-3-13-33-26(35)23-25(30-27(33)36)29-24(28-23)19-9-11-21(12-10-19)37-18-22(34)32-16-14-31(15-17-32)20-7-5-4-6-8-20/h4-12H,2-3,13-18H2,1H3,(H,28,29)(H,30,36)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	14.7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of [3H]-ZM-241,385 binding to human adenosine A2B receptor				J Med Chem 45: 1500-10 (2002) BindingDB Entry DOI: 10.7270/Q2X929MN
					More data for this Ligand-Target Pair

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