Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for assayid = 4 entry = 50036311   

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 A3 (Rattus norvegicus)	BDBM50118812 ((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r| Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino...				J Med Chem 37: 636-46 (1994) BindingDB Entry DOI: 10.7270/Q2057GJZ
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM50106543 (5-[6-(4-Amino-3-iodo-benzylamino)-purin-9-yl]-3,4-...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(N)c(I)c3)ncnc12 Show InChI InChI=1S/C18H20IN7O4/c1-21-17(29)14-12(27)13(28)18(30-14)26-7-25-11-15(23-6-24-16(11)26)22-5-8-2-3-10(20)9(19)4-8/h2-4,6-7,12-14,18,27-28H,5,20H2,1H3,(H,21,29)(H,22,23,24)/t12-,13+,14-,18+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt 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
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino...				J Med Chem 37: 636-46 (1994) BindingDB Entry DOI: 10.7270/Q2057GJZ
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM50453532 (CHEMBL2113620) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(Br)c3)ncnc12 |r| Show InChI InChI=1S/C18H19BrN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	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
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino...				J Med Chem 37: 636-46 (1994) BindingDB Entry DOI: 10.7270/Q2057GJZ
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM50368979 (CHEMBL610426) Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(Br)c3)ncnc12 |r| Show InChI InChI=1S/C19H21BrN6O4/c1-2-21-18(29)15-13(27)14(28)19(30-15)26-9-25-12-16(23-8-24-17(12)26)22-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-15,19,27-28H,2,7H2,1H3,(H,21,29)(H,22,23,24)/t13-,14+,15-,19?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino...				J Med Chem 37: 636-46 (1994) BindingDB Entry DOI: 10.7270/Q2057GJZ
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM50453533 (CHEMBL1256785) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(C)c3)ncnc12 |r| Show InChI InChI=1S/C19H22N6O4/c1-10-4-3-5-11(6-10)7-21-16-12-17(23-8-22-16)25(9-24-12)19-14(27)13(26)15(29-19)18(28)20-2/h3-6,8-9,13-15,19,26-27H,7H2,1-2H3,(H,20,28)(H,21,22,23)/t13-,14+,15-,19+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt 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
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino...				J Med Chem 37: 636-46 (1994) BindingDB Entry DOI: 10.7270/Q2057GJZ
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM50368988 (CHEMBL609642) Show SMILES CNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(Br)cc3)ncnc12 |r| Show InChI InChI=1S/C18H19BrN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino...				J Med Chem 37: 636-46 (1994) BindingDB Entry DOI: 10.7270/Q2057GJZ
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM21242 ((2S,3S,4R,5R)-5-(6-{[(4-aminophenyl)methyl]amino}-...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(N)cc3)ncnc12 Show InChI InChI=1S/C18H21N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino...				J Med Chem 37: 636-46 (1994) BindingDB Entry DOI: 10.7270/Q2057GJZ
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM50368959 (CHEMBL609923) Show SMILES CNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(Cl)cc3)ncnc12 |r| Show InChI InChI=1S/C18H19ClN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino...				J Med Chem 37: 636-46 (1994) BindingDB Entry DOI: 10.7270/Q2057GJZ
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM50453531 (CHEMBL2113639) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@H](C)c3ccccc3)ncnc12 |r| Show InChI InChI=1S/C20H24N6O4/c1-3-21-19(29)16-14(27)15(28)20(30-16)26-10-24-13-17(22-9-23-18(13)26)25-11(2)12-7-5-4-6-8-12/h4-11,14-16,20,27-28H,3H2,1-2H3,(H,21,29)(H,22,23,25)/t11-,14+,15-,16+,20-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino...				J Med Chem 37: 636-46 (1994) BindingDB Entry DOI: 10.7270/Q2057GJZ
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM50368958 (CHEMBL610143) Show SMILES CNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(c3)[N+]([O-])=O)ncnc12 |r| Show InChI InChI=1S/C18H19N7O6/c1-19-17(28)14-12(26)13(27)18(31-14)24-8-23-11-15(21-7-22-16(11)24)20-6-9-3-2-4-10(5-9)25(29)30/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,19,28)(H,20,21,22)/t12-,13+,14-,18?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino...				J Med Chem 37: 636-46 (1994) BindingDB Entry DOI: 10.7270/Q2057GJZ
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM50368968 (CHEMBL609830) Show SMILES CNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(N)c3)ncnc12 |r| Show InChI InChI=1S/C18H21N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino...				J Med Chem 37: 636-46 (1994) BindingDB Entry DOI: 10.7270/Q2057GJZ
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM50368964 (CHEMBL608762) Show SMILES CNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(c3)C(F)(F)F)ncnc12 |r| Show InChI InChI=1S/C19H19F3N6O4/c1-23-17(31)14-12(29)13(30)18(32-14)28-8-27-11-15(25-7-26-16(11)28)24-6-9-3-2-4-10(5-9)19(20,21)22/h2-5,7-8,12-14,18,29-30H,6H2,1H3,(H,23,31)(H,24,25,26)/t12-,13+,14-,18?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino...				J Med Chem 37: 636-46 (1994) BindingDB Entry DOI: 10.7270/Q2057GJZ
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM50368962 (CHEMBL610996) Show SMILES CNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(NC(C)=O)c3)ncnc12 |r| Show InChI InChI=1S/C20H23N7O5/c1-10(28)26-12-5-3-4-11(6-12)7-22-17-13-18(24-8-23-17)27(9-25-13)20-15(30)14(29)16(32-20)19(31)21-2/h3-6,8-9,14-16,20,29-30H,7H2,1-2H3,(H,21,31)(H,26,28)(H,22,23,24)/t14-,15+,16-,20?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	41	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino...				J Med Chem 37: 636-46 (1994) BindingDB Entry DOI: 10.7270/Q2057GJZ
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM50368976 (CHEMBL608653) Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H](C)c3ccccc3)ncnc12 |r| Show InChI InChI=1S/C20H24N6O4/c1-3-21-19(29)16-14(27)15(28)20(30-16)26-10-24-13-17(22-9-23-18(13)26)25-11(2)12-7-5-4-6-8-12/h4-11,14-16,20,27-28H,3H2,1-2H3,(H,21,29)(H,22,23,25)/t11-,14-,15+,16-,20?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	494	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino...				J Med Chem 37: 636-46 (1994) BindingDB Entry DOI: 10.7270/Q2057GJZ
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM50368970 (CHEMBL610429) Show SMILES CNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(c3)S(O)(=O)=O)ncnc12 |r| Show InChI InChI=1S/C18H20N6O7S/c1-19-17(27)14-12(25)13(26)18(31-14)24-8-23-11-15(21-7-22-16(11)24)20-6-9-3-2-4-10(5-9)32(28,29)30/h2-5,7-8,12-14,18,25-26H,6H2,1H3,(H,19,27)(H,20,21,22)(H,28,29,30)/t12-,13+,14-,18?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.31E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino...				J Med Chem 37: 636-46 (1994) BindingDB Entry DOI: 10.7270/Q2057GJZ
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM50368989 (CHEMBL608652) Show SMILES CNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(cc3)S(O)(=O)=O)ncnc12 |r| Show InChI InChI=1S/C18H20N6O7S/c1-19-17(27)14-12(25)13(26)18(31-14)24-8-23-11-15(21-7-22-16(11)24)20-6-9-2-4-10(5-3-9)32(28,29)30/h2-5,7-8,12-14,18,25-26H,6H2,1H3,(H,19,27)(H,20,21,22)(H,28,29,30)/t12-,13+,14-,18?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovarian cells (assayed by the displacement of specific [125I]-N6-(4-amino...				J Med Chem 37: 636-46 (1994) BindingDB Entry DOI: 10.7270/Q2057GJZ
					More data for this Ligand-Target Pair