Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50035356   

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)	BDBM21221 ((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	0.330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Binding affinity for rat Adenosine A3 receptor				Bioorg Med Chem Lett 13: 817-20 (2003) BindingDB Entry DOI: 10.7270/Q2M32WB7
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50124121 (2-{2-chloro-6-[(3-iodobenzyl)amino]-9H-purin-9-yl}...) Show SMILES OCC1OC(C(O)C1F)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C17H16ClFIN5O3/c18-17-23-14(21-5-8-2-1-3-9(20)4-8)12-15(24-17)25(7-22-12)16-13(27)11(19)10(6-26)28-16/h1-4,7,10-11,13,16,26-27H,5-6H2,(H,21,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Displacement of [125I]AB-MECA from human Adenosine A3 receptor in CHO cells (hA3)				Bioorg Med Chem Lett 13: 817-20 (2003) BindingDB Entry DOI: 10.7270/Q2M32WB7
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50124120 (2-[2-chloro-6-(methylamino)-9H-purin-9-yl]-4-fluor...) Show SMILES CNc1nc(Cl)nc2n(cnc12)C1OC(CO)C(F)C1O Show InChI InChI=1S/C11H13ClFN5O3/c1-14-8-6-9(17-11(12)16-8)18(3-15-6)10-7(20)5(13)4(2-19)21-10/h3-5,7,10,19-20H,2H2,1H3,(H,14,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	326	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Displacement of [125I]AB-MECA from human Adenosine A3 receptor in CHO cells (hA3)				Bioorg Med Chem Lett 13: 817-20 (2003) BindingDB Entry DOI: 10.7270/Q2M32WB7
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50124119 (5-{2-chloro-6-[(3-iodobenzyl)amino]-9H-purin-9-yl}...) Show SMILES CNC(=O)C1OC(C(O)C1F)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C18H17ClFIN6O3/c1-22-16(29)13-10(20)12(28)17(30-13)27-7-24-11-14(25-18(19)26-15(11)27)23-6-8-3-2-4-9(21)5-8/h2-5,7,10,12-13,17,28H,6H2,1H3,(H,22,29)(H,23,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	406	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Displacement of [125I]AB-MECA from human Adenosine A3 receptor in CHO cells (hA3)				Bioorg Med Chem Lett 13: 817-20 (2003) BindingDB Entry DOI: 10.7270/Q2M32WB7
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50124119 (5-{2-chloro-6-[(3-iodobenzyl)amino]-9H-purin-9-yl}...) Show SMILES CNC(=O)C1OC(C(O)C1F)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C18H17ClFIN6O3/c1-22-16(29)13-10(20)12(28)17(30-13)27-7-24-11-14(25-18(19)26-15(11)27)23-6-8-3-2-4-9(21)5-8/h2-5,7,10,12-13,17,28H,6H2,1H3,(H,22,29)(H,23,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	406	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Displacement of [125I]AB-MECA from human Adenosine A3 receptor in CHO cells (hA3)				Bioorg Med Chem Lett 13: 817-20 (2003) BindingDB Entry DOI: 10.7270/Q2M32WB7
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Rattus norvegicus (rat))	BDBM50124119 (5-{2-chloro-6-[(3-iodobenzyl)amino]-9H-purin-9-yl}...) Show SMILES CNC(=O)C1OC(C(O)C1F)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C18H17ClFIN6O3/c1-22-16(29)13-10(20)12(28)17(30-13)27-7-24-11-14(25-18(19)26-15(11)27)23-6-8-3-2-4-9(21)5-8/h2-5,7,10,12-13,17,28H,6H2,1H3,(H,22,29)(H,23,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	470	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat brain membrane				Bioorg Med Chem Lett 13: 817-20 (2003) BindingDB Entry DOI: 10.7270/Q2M32WB7
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50124119 (5-{2-chloro-6-[(3-iodobenzyl)amino]-9H-purin-9-yl}...) Show SMILES CNC(=O)C1OC(C(O)C1F)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C18H17ClFIN6O3/c1-22-16(29)13-10(20)12(28)17(30-13)27-7-24-11-14(25-18(19)26-15(11)27)23-6-8-3-2-4-9(21)5-8/h2-5,7,10,12-13,17,28H,6H2,1H3,(H,22,29)(H,23,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	780	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Displacement of [3H]PIA from Adenosine A1 receptor in rat brain membrane				Bioorg Med Chem Lett 13: 817-20 (2003) BindingDB Entry DOI: 10.7270/Q2M32WB7
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50124119 (5-{2-chloro-6-[(3-iodobenzyl)amino]-9H-purin-9-yl}...) Show SMILES CNC(=O)C1OC(C(O)C1F)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C18H17ClFIN6O3/c1-22-16(29)13-10(20)12(28)17(30-13)27-7-24-11-14(25-18(19)26-15(11)27)23-6-8-3-2-4-9(21)5-8/h2-5,7,10,12-13,17,28H,6H2,1H3,(H,22,29)(H,23,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	820	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Displacement of [3H]PIA from Adenosine A1 receptor in rat brain membrane				Bioorg Med Chem Lett 13: 817-20 (2003) BindingDB Entry DOI: 10.7270/Q2M32WB7
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50124121 (2-{2-chloro-6-[(3-iodobenzyl)amino]-9H-purin-9-yl}...) Show SMILES OCC1OC(C(O)C1F)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C17H16ClFIN5O3/c18-17-23-14(21-5-8-2-1-3-9(20)4-8)12-15(24-17)25(7-22-12)16-13(27)11(19)10(6-26)28-16/h1-4,7,10-11,13,16,26-27H,5-6H2,(H,21,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.35E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Displacement of [3H]PIA from Adenosine A1 receptor in rat brain membrane				Bioorg Med Chem Lett 13: 817-20 (2003) BindingDB Entry DOI: 10.7270/Q2M32WB7
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Rattus norvegicus (rat))	BDBM50124121 (2-{2-chloro-6-[(3-iodobenzyl)amino]-9H-purin-9-yl}...) Show SMILES OCC1OC(C(O)C1F)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C17H16ClFIN5O3/c18-17-23-14(21-5-8-2-1-3-9(20)4-8)12-15(24-17)25(7-22-12)16-13(27)11(19)10(6-26)28-16/h1-4,7,10-11,13,16,26-27H,5-6H2,(H,21,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat brain membrane				Bioorg Med Chem Lett 13: 817-20 (2003) BindingDB Entry DOI: 10.7270/Q2M32WB7
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Rattus norvegicus (rat))	BDBM50124119 (5-{2-chloro-6-[(3-iodobenzyl)amino]-9H-purin-9-yl}...) Show SMILES CNC(=O)C1OC(C(O)C1F)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C18H17ClFIN6O3/c1-22-16(29)13-10(20)12(28)17(30-13)27-7-24-11-14(25-18(19)26-15(11)27)23-6-8-3-2-4-9(21)5-8/h2-5,7,10,12-13,17,28H,6H2,1H3,(H,22,29)(H,23,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat brain membrane				Bioorg Med Chem Lett 13: 817-20 (2003) BindingDB Entry DOI: 10.7270/Q2M32WB7
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Rattus norvegicus (rat))	BDBM50124120 (2-[2-chloro-6-(methylamino)-9H-purin-9-yl]-4-fluor...) Show SMILES CNc1nc(Cl)nc2n(cnc12)C1OC(CO)C(F)C1O Show InChI InChI=1S/C11H13ClFN5O3/c1-14-8-6-9(17-11(12)16-8)18(3-15-6)10-7(20)5(13)4(2-19)21-10/h3-5,7,10,19-20H,2H2,1H3,(H,14,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor in rat brain membrane				Bioorg Med Chem Lett 13: 817-20 (2003) BindingDB Entry DOI: 10.7270/Q2M32WB7
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50124120 (2-[2-chloro-6-(methylamino)-9H-purin-9-yl]-4-fluor...) Show SMILES CNc1nc(Cl)nc2n(cnc12)C1OC(CO)C(F)C1O Show InChI InChI=1S/C11H13ClFN5O3/c1-14-8-6-9(17-11(12)16-8)18(3-15-6)10-7(20)5(13)4(2-19)21-10/h3-5,7,10,19-20H,2H2,1H3,(H,14,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.71E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Displacement of [3H]PIA from Adenosine A1 receptor in rat brain membrane				Bioorg Med Chem Lett 13: 817-20 (2003) BindingDB Entry DOI: 10.7270/Q2M32WB7
					More data for this Ligand-Target Pair