Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50035881   

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 A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50015655 ((2S,3S,4R)-5-{(R)-6-Amino-2-[2-(4-chloro-phenyl)-e...) Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(Cl)cc3)nc12 Show InChI InChI=1S/C20H24ClN7O4/c1-2-23-18(31)15-13(29)14(30)19(32-15)28-9-25-12-16(22)26-20(27-17(12)28)24-8-7-10-3-5-11(21)6-4-10/h3-6,9,13-15,19,29-30H,2,7-8H2,1H3,(H,23,31)(H3,22,24,26,27)/t13-,14+,15-,19?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Binding to Adenosine A2 receptor was measured in ADA-pretreated rat striatal membranes using [3H]-CGS- 21680				J Med Chem 33: 1919-24 (1990) BindingDB Entry DOI: 10.7270/Q2VD701M
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50015648 ((2S,3S,4R)-5-{(R)-6-Amino-2-[2-(4-fluoro-phenyl)-e...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(F)cc3)nc12 Show InChI InChI=1S/C20H24FN7O4/c1-2-23-18(31)15-13(29)14(30)19(32-15)28-9-25-12-16(22)26-20(27-17(12)28)24-8-7-10-3-5-11(21)6-4-10/h3-6,9,13-15,19,29-30H,2,7-8H2,1H3,(H,23,31)(H3,22,24,26,27)/t13-,14+,15-,19+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Binding to Adenosine A2 receptor was measured in ADA-pretreated rat striatal membranes using [3H]-CGS- 21680				J Med Chem 33: 1919-24 (1990) BindingDB Entry DOI: 10.7270/Q2VD701M
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50015649 (3-(4-{2-[(R)-6-Amino-9-((3R,4S,5S)-5-ethylcarbamoy...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)OC)cc3)nc12 Show InChI InChI=1S/C24H31N7O6/c1-3-26-22(35)19-17(33)18(34)23(37-19)31-12-28-16-20(25)29-24(30-21(16)31)27-11-10-14-6-4-13(5-7-14)8-9-15(32)36-2/h4-7,12,17-19,23,33-34H,3,8-11H2,1-2H3,(H,26,35)(H3,25,27,29,30)/t17-,18+,19-,23+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Binding to Adenosine A2 receptor was measured in ADA-pretreated rat striatal membranes using [3H]-CGS- 21680				J Med Chem 33: 1919-24 (1990) BindingDB Entry DOI: 10.7270/Q2VD701M
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM21220 ((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Binding to Adenosine A2 receptor was measured in ADA-pretreated rat striatal membranes using [3H]-CGS- 21680				J Med Chem 33: 1919-24 (1990) BindingDB Entry DOI: 10.7270/Q2VD701M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50385958 (CHEMBL2042298) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccccc3)nc12 |r| Show InChI InChI=1S/C20H25N7O4/c1-2-22-18(30)15-13(28)14(29)19(31-15)27-10-24-12-16(21)25-20(26-17(12)27)23-9-8-11-6-4-3-5-7-11/h3-7,10,13-15,19,28-29H,2,8-9H2,1H3,(H,22,30)(H3,21,23,25,26)/t13-,14+,15-,19+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	9.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Binding to Adenosine A2 receptor was measured in ADA-pretreated rat striatal membranes using [3H]-CGS- 21680				J Med Chem 33: 1919-24 (1990) BindingDB Entry DOI: 10.7270/Q2VD701M
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50015657 ((2S,3S,4R)-5-((R)-6-Amino-2-phenethylamino-purin-9...) Show SMILES Nc1nc(NCCc2ccccc2)nc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CC1 Show InChI InChI=1S/C21H25N7O4/c22-17-13-18(27-21(26-17)23-9-8-11-4-2-1-3-5-11)28(10-24-13)20-15(30)14(29)16(32-20)19(31)25-12-6-7-12/h1-5,10,12,14-16,20,29-30H,6-9H2,(H,25,31)(H3,22,23,26,27)/t14-,15+,16-,20+/m0/s1	PDB UniProtKB/SwissProt 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
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Binding to Adenosine A2 receptor was measured in ADA-pretreated rat striatal membranes using [3H]-CGS- 21680				J Med Chem 33: 1919-24 (1990) BindingDB Entry DOI: 10.7270/Q2VD701M
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM35804 ((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12 Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Binding to Adenosine A2 receptor was measured in ADA-pretreated rat striatal membranes using [3H]-CGS- 21680				J Med Chem 33: 1919-24 (1990) BindingDB Entry DOI: 10.7270/Q2VD701M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50015650 ((4-{2-[(R)-6-Amino-9-((3R,4S,5S)-5-ethylcarbamoyl-...) Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(OCC(O)=O)cc3)nc12 Show InChI InChI=1S/C22H27N7O7/c1-2-24-20(34)17-15(32)16(33)21(36-17)29-10-26-14-18(23)27-22(28-19(14)29)25-8-7-11-3-5-12(6-4-11)35-9-13(30)31/h3-6,10,15-17,21,32-33H,2,7-9H2,1H3,(H,24,34)(H,30,31)(H3,23,25,27,28)/t15-,16+,17-,21?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	42	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Binding to Adenosine A2 receptor was measured in ADA-pretreated rat striatal membranes using [3H]-CGS- 21680				J Med Chem 33: 1919-24 (1990) BindingDB Entry DOI: 10.7270/Q2VD701M
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50015654 ((4-{2-[(R)-6-Amino-9-((3R,4S,5S)-5-ethylcarbamoyl-...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CC(O)=O)cc3)nc12 Show InChI InChI=1S/C22H27N7O6/c1-2-24-20(34)17-15(32)16(33)21(35-17)29-10-26-14-18(23)27-22(28-19(14)29)25-8-7-11-3-5-12(6-4-11)9-13(30)31/h3-6,10,15-17,21,32-33H,2,7-9H2,1H3,(H,24,34)(H,30,31)(H3,23,25,27,28)/t15-,16+,17-,21+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Binding to Adenosine A2 receptor was measured in ADA-pretreated rat striatal membranes using [3H]-CGS- 21680				J Med Chem 33: 1919-24 (1990) BindingDB Entry DOI: 10.7270/Q2VD701M
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50015651 ((2S,3S,4R)-5-[(R)-6-Amino-2-(methyl-phenethyl-amin...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)N(C)CCc1ccccc1 Show InChI InChI=1S/C21H27N7O4/c1-3-23-19(31)16-14(29)15(30)20(32-16)28-11-24-13-17(22)25-21(26-18(13)28)27(2)10-9-12-7-5-4-6-8-12/h4-8,11,14-16,20,29-30H,3,9-10H2,1-2H3,(H,23,31)(H2,22,25,26)/t14-,15+,16-,20+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	71	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Binding to Adenosine A2 receptor was measured in ADA-pretreated rat striatal membranes using [3H]-CGS- 21680				J Med Chem 33: 1919-24 (1990) BindingDB Entry DOI: 10.7270/Q2VD701M
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM82022 (2-(Phenylamino)ado (CV-1808) | 2-[6-Amino-2-(3-cyc...) Show SMILES Nc1nc(Nc2ccccc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C16H18N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H3,17,19,20,21)/t9-,11-,12-,15-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	71	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Binding to Adenosine A2 receptor was measured in ADA-pretreated rat striatal membranes using [3H]-CGS- 21680				J Med Chem 33: 1919-24 (1990) BindingDB Entry DOI: 10.7270/Q2VD701M
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50407975 (CHEMBL519809) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C11H14N6O4/c1-13-10(20)7-5(18)6(19)11(21-7)17-3-16-4-8(12)14-2-15-9(4)17/h2-3,5-7,11,18-19H,1H3,(H,13,20)(H2,12,14,15)/t5-,6+,7-,11+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	71	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Binding to Adenosine A2 receptor was measured in ADA-pretreated rat striatal membranes using [3H]-CGS- 21680				J Med Chem 33: 1919-24 (1990) BindingDB Entry DOI: 10.7270/Q2VD701M
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50015652 ((2S,3S,4R)-5-((R)-6-Amino-2-phenethylamino-purin-9...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccccc3)nc12 Show InChI InChI=1S/C19H23N7O4/c1-21-17(29)14-12(27)13(28)18(30-14)26-9-23-11-15(20)24-19(25-16(11)26)22-8-7-10-5-3-2-4-6-10/h2-6,9,12-14,18,27-28H,7-8H2,1H3,(H,21,29)(H3,20,22,24,25)/t12-,13+,14-,18+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	77	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Binding to Adenosine A2 receptor was measured in ADA-pretreated rat striatal membranes using [3H]-CGS- 21680				J Med Chem 33: 1919-24 (1990) BindingDB Entry DOI: 10.7270/Q2VD701M
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50094569 (6-chloro-3,20-dioxo-1beta,2beta-dihydro-3'H-cyclop...) Show SMILES CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C)C(C)=O |t:9,12| Show InChI InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Similars	PubMed	636	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Binding to Adenosine A2 receptor was measured in ADA-pretreated rat striatal membranes using [3H]-CGS- 21680				J Med Chem 33: 1919-24 (1990) BindingDB Entry DOI: 10.7270/Q2VD701M
					More data for this Ligand-Target Pair
Adenosine receptor A2a/A2b (Rattus norvegicus-Rattus norvegicus (rat))	BDBM50015658 ((2S,3S,4R)-5-((R)-6-Amino-2-benzylamino-purin-9-yl...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCc3ccccc3)nc12 Show InChI InChI=1S/C19H23N7O4/c1-2-21-17(29)14-12(27)13(28)18(30-14)26-9-23-11-15(20)24-19(25-16(11)26)22-8-10-6-4-3-5-7-10/h3-7,9,12-14,18,27-28H,2,8H2,1H3,(H,21,29)(H3,20,22,24,25)/t12-,13+,14-,18+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.13E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CIBA-GEIGY Corporation Curated by ChEMBL					Assay Description Binding to Adenosine A2 receptor was measured in ADA-pretreated rat striatal membranes using [3H]-CGS- 21680				J Med Chem 33: 1919-24 (1990) BindingDB Entry DOI: 10.7270/Q2VD701M
					More data for this Ligand-Target Pair