Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50035774   

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 (Rattus norvegicus (rat))	BDBM50452573 (CHEMBL3038260) Show SMILES [H][C@]12CCC(C1)[C@]([H])(C2)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O |r,THB:9:6:5:3.2| Show InChI InChI=1S/C17H22ClN5O3/c18-5-11-13(24)14(25)17(26-11)23-7-21-12-15(19-6-20-16(12)23)22-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,24-25H,1-5H2,(H,19,20,22)/t8-,9?,10-,11+,13+,14+,17+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	0.240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membranes				J Med Chem 32: 8-11 (1989) BindingDB Entry DOI: 10.7270/Q2TX3FZF
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50452575 (CHEMBL2112182) Show SMILES [H][C@]12CCC(C1)[C@]([H])(C2)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H23N5O4/c23-5-11-13(24)14(25)17(26-11)22-7-20-12-15(18-6-19-16(12)22)21-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,23-25H,1-5H2,(H,18,19,21)/t8-,9?,10+,11-,13-,14-,17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membranes				J Med Chem 32: 8-11 (1989) BindingDB Entry DOI: 10.7270/Q2TX3FZF
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50267577 (CHEMBL489640 | N6-((+/-)-endo-norborn-2-yl)adenosi...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CC4CCC3C4)ncnc12 |r,TLB:14:15:19.18:21| Show InChI InChI=1S/C17H23N5O4/c23-5-11-13(24)14(25)17(26-11)22-7-20-12-15(18-6-19-16(12)22)21-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,23-25H,1-5H2,(H,18,19,21)/t8?,9?,10?,11-,13-,14-,17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	0.420	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membranes				J Med Chem 32: 8-11 (1989) BindingDB Entry DOI: 10.7270/Q2TX3FZF
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50367846 (CHEMBL3038256) Show SMILES [H][C@]12CCC(C1)C(C2)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O |r,THB:8:6:5:3.2| Show InChI InChI=1S/C17H22ClN5O3/c18-5-11-13(24)14(25)17(26-11)23-7-21-12-15(19-6-20-16(12)23)22-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,24-25H,1-5H2,(H,19,20,22)/t8-,9?,10?,11+,13+,14+,17+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	0.420	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membranes				J Med Chem 32: 8-11 (1989) BindingDB Entry DOI: 10.7270/Q2TX3FZF
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM25400 ((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	0.590	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membranes				J Med Chem 32: 8-11 (1989) BindingDB Entry DOI: 10.7270/Q2TX3FZF
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50267393 (CHEMBL477444 | N6-Cyclopentyl-9H-(5-chloro-5-deoxy...) Show SMILES O[C@@H]1[C@@H](CCl)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 |r| Show InChI InChI=1S/C15H20ClN5O3/c16-5-9-11(22)12(23)15(24-9)21-7-19-10-13(17-6-18-14(10)21)20-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,17,18,20)/t9-,11-,12-,15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.720	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membranes				J Med Chem 32: 8-11 (1989) BindingDB Entry DOI: 10.7270/Q2TX3FZF
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50452574 (CHEMBL2112183) Show SMILES [H][C@]12CC[C@]([H])(C1)C(C2)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H23N5O4/c23-5-11-13(24)14(25)17(26-11)22-7-20-12-15(18-6-19-16(12)22)21-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,23-25H,1-5H2,(H,18,19,21)/t8-,9+,10?,11+,13+,14+,17+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	0.910	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membranes				J Med Chem 32: 8-11 (1989) BindingDB Entry DOI: 10.7270/Q2TX3FZF
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50367844 (CHEMBL2112184) Show SMILES [H][C@@]12CC[C@@]([H])(C1)[C@@]([H])(C2)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H23N5O4/c23-5-11-13(24)14(25)17(26-11)22-7-20-12-15(18-6-19-16(12)22)21-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,23-25H,1-5H2,(H,18,19,21)/t8-,9+,10-,11-,13-,14-,17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membranes				J Med Chem 32: 8-11 (1989) BindingDB Entry DOI: 10.7270/Q2TX3FZF
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50452576 (CHEMBL3038259) Show SMILES [H][C@@]12CC[C@@]([H])(C1)[C@@]([H])(C2)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O |r,THB:10:7:6:3.2| Show InChI InChI=1S/C17H22ClN5O3/c18-5-11-13(24)14(25)17(26-11)23-7-21-12-15(19-6-20-16(12)23)22-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,24-25H,1-5H2,(H,19,20,22)/t8-,9+,10-,11-,13-,14-,17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membranes				J Med Chem 32: 8-11 (1989) BindingDB Entry DOI: 10.7270/Q2TX3FZF
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM25400 ((2R,3R,4S,5R)-2-[6-(cyclopentylamino)-9H-purin-9-y...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	462	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against Adenosine A2 receptor using [3H]NECA with 50 nM CPA in rat striatal brain membranes				J Med Chem 32: 8-11 (1989) BindingDB Entry DOI: 10.7270/Q2TX3FZF
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50367844 (CHEMBL2112184) Show SMILES [H][C@@]12CC[C@@]([H])(C1)[C@@]([H])(C2)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H23N5O4/c23-5-11-13(24)14(25)17(26-11)22-7-20-12-15(18-6-19-16(12)22)21-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,23-25H,1-5H2,(H,18,19,21)/t8-,9+,10-,11-,13-,14-,17-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	610	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against Adenosine A2 receptor using [3H]NECA with 50 nM CPA in rat striatal brain membranes				J Med Chem 32: 8-11 (1989) BindingDB Entry DOI: 10.7270/Q2TX3FZF
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50267577 (CHEMBL489640 | N6-((+/-)-endo-norborn-2-yl)adenosi...) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CC4CCC3C4)ncnc12 |r,TLB:14:15:19.18:21| Show InChI InChI=1S/C17H23N5O4/c23-5-11-13(24)14(25)17(26-11)22-7-20-12-15(18-6-19-16(12)22)21-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,23-25H,1-5H2,(H,18,19,21)/t8?,9?,10?,11-,13-,14-,17-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	750	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against Adenosine A2 receptor using [3H]NECA with 50 nM CPA in rat striatal brain membranes				J Med Chem 32: 8-11 (1989) BindingDB Entry DOI: 10.7270/Q2TX3FZF
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50452574 (CHEMBL2112183) Show SMILES [H][C@]12CC[C@]([H])(C1)C(C2)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H23N5O4/c23-5-11-13(24)14(25)17(26-11)22-7-20-12-15(18-6-19-16(12)22)21-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,23-25H,1-5H2,(H,18,19,21)/t8-,9+,10?,11+,13+,14+,17+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	970	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against Adenosine A2 receptor using [3H]NECA with 50 nM CPA in rat striatal brain membranes				J Med Chem 32: 8-11 (1989) BindingDB Entry DOI: 10.7270/Q2TX3FZF
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50452575 (CHEMBL2112182) Show SMILES [H][C@]12CCC(C1)[C@]([H])(C2)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C17H23N5O4/c23-5-11-13(24)14(25)17(26-11)22-7-20-12-15(18-6-19-16(12)22)21-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,23-25H,1-5H2,(H,18,19,21)/t8-,9?,10+,11-,13-,14-,17-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	1.39E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against Adenosine A2 receptor using [3H]NECA with 50 nM CPA in rat striatal brain membranes				J Med Chem 32: 8-11 (1989) BindingDB Entry DOI: 10.7270/Q2TX3FZF
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50267393 (CHEMBL477444 | N6-Cyclopentyl-9H-(5-chloro-5-deoxy...) Show SMILES O[C@@H]1[C@@H](CCl)O[C@H]([C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12 |r| Show InChI InChI=1S/C15H20ClN5O3/c16-5-9-11(22)12(23)15(24-9)21-7-19-10-13(17-6-18-14(10)21)20-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,17,18,20)/t9-,11-,12-,15-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.87E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against Adenosine A2 receptor using [3H]NECA with 50 nM CPA in rat striatal brain membranes				J Med Chem 32: 8-11 (1989) BindingDB Entry DOI: 10.7270/Q2TX3FZF
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50367846 (CHEMBL3038256) Show SMILES [H][C@]12CCC(C1)C(C2)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O |r,THB:8:6:5:3.2| Show InChI InChI=1S/C17H22ClN5O3/c18-5-11-13(24)14(25)17(26-11)23-7-21-12-15(19-6-20-16(12)23)22-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,24-25H,1-5H2,(H,19,20,22)/t8-,9?,10?,11+,13+,14+,17+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against Adenosine A2 receptor using [3H]NECA with 50 nM CPA in rat striatal brain membranes				J Med Chem 32: 8-11 (1989) BindingDB Entry DOI: 10.7270/Q2TX3FZF
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50452576 (CHEMBL3038259) Show SMILES [H][C@@]12CC[C@@]([H])(C1)[C@@]([H])(C2)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O |r,THB:10:7:6:3.2| Show InChI InChI=1S/C17H22ClN5O3/c18-5-11-13(24)14(25)17(26-11)23-7-21-12-15(19-6-20-16(12)23)22-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,24-25H,1-5H2,(H,19,20,22)/t8-,9+,10-,11-,13-,14-,17-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against Adenosine A2 receptor using [3H]NECA with 50 nM CPA in rat striatal brain membranes				J Med Chem 32: 8-11 (1989) BindingDB Entry DOI: 10.7270/Q2TX3FZF
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50452573 (CHEMBL3038260) Show SMILES [H][C@]12CCC(C1)[C@]([H])(C2)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O |r,THB:9:6:5:3.2| Show InChI InChI=1S/C17H22ClN5O3/c18-5-11-13(24)14(25)17(26-11)23-7-21-12-15(19-6-20-16(12)23)22-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,24-25H,1-5H2,(H,19,20,22)/t8-,9?,10-,11+,13+,14+,17+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Binding affinity against Adenosine A2 receptor using [3H]NECA with 50 nM CPA in rat striatal brain membranes				J Med Chem 32: 8-11 (1989) BindingDB Entry DOI: 10.7270/Q2TX3FZF
					More data for this Ligand-Target Pair