Compile Data Set for Download or QSAR

Found 12 hits with Last Name = 'hierrezuelo' and Initial = 'j'   

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 A2b (Homo sapiens (Human))	BDBM50308567 (CHEMBL592891 | N-(4-acetylphenyl)-2-(4-(7-methyl-2...) Show SMILES CCCn1c2nc(-c3ccc(OCC(=O)Nc4ccc(cc4)C(C)=O)cc3)n(C)c2c(=O)n(CCC)c1=O Show InChI InChI=1S/C28H31N5O5/c1-5-15-32-26-24(27(36)33(16-6-2)28(32)37)31(4)25(30-26)20-9-13-22(14-10-20)38-17-23(35)29-21-11-7-19(8-12-21)18(3)34/h7-14H,5-6,15-17H2,1-4H3,(H,29,35)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de M£laga Curated by ChEMBL					Assay Description Inhibition of adenosine A2B receptor				Bioorg Med Chem 18: 2081-8 (2010) Article DOI: 10.1016/j.bmc.2010.02.014 BindingDB Entry DOI: 10.7270/Q2QZ2B2K
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50004566 (9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinaz...) Show SMILES Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de M£laga Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in in human HeLa cell membrane				Bioorg Med Chem 18: 2081-8 (2010) Article DOI: 10.1016/j.bmc.2010.02.014 BindingDB Entry DOI: 10.7270/Q2QZ2B2K
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50053929 (CHEMBL88147 | N-(9-Chloro-2-furan-2-yl-[1,2,4]tria...) Show SMILES Clc1ccc2nc(NC(=O)Cc3ccccc3)n3nc(nc3c2c1)-c1ccco1 Show InChI InChI=1S/C21H14ClN5O2/c22-14-8-9-16-15(12-14)20-25-19(17-7-4-10-29-17)26-27(20)21(23-16)24-18(28)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,23,24,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	2.48	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de M£laga Curated by ChEMBL					Assay Description Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in human HeLa cell membrane				Bioorg Med Chem 18: 2081-8 (2010) Article DOI: 10.1016/j.bmc.2010.02.014 BindingDB Entry DOI: 10.7270/Q2QZ2B2K
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50308566 (8-(4-(3,6,9,12-tetraoxatricos-22-enyloxy)phenyl)-t...) Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCCOCCOCCOCCOCCCCCCCCCCC=C)cc1 Show InChI InChI=1S/C33H50N4O7/c1-4-5-6-7-8-9-10-11-12-13-18-40-19-20-41-21-22-42-23-24-43-25-26-44-28-16-14-27(15-17-28)30-34-29-31(35-30)36(2)33(39)37(3)32(29)38/h4,14-17H,1,5-13,18-26H2,2-3H3,(H,34,35)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de M£laga Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cell membrane				Bioorg Med Chem 18: 2081-8 (2010) Article DOI: 10.1016/j.bmc.2010.02.014 BindingDB Entry DOI: 10.7270/Q2QZ2B2K
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM21190 (4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...) Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1 Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	19.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de M£laga Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cell membrane				Bioorg Med Chem 18: 2081-8 (2010) Article DOI: 10.1016/j.bmc.2010.02.014 BindingDB Entry DOI: 10.7270/Q2QZ2B2K
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50308568 (2-(2-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccccc1OCC(N)=O Show InChI InChI=1S/C19H23N5O4/c1-3-9-23-17-15(18(26)24(10-4-2)19(23)27)21-16(22-17)12-7-5-6-8-13(12)28-11-14(20)25/h5-8H,3-4,9-11H2,1-2H3,(H2,20,25)(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	23.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de M£laga Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO-A1 cell membrane				Bioorg Med Chem 18: 2081-8 (2010) Article DOI: 10.1016/j.bmc.2010.02.014 BindingDB Entry DOI: 10.7270/Q2QZ2B2K
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50308566 (8-(4-(3,6,9,12-tetraoxatricos-22-enyloxy)phenyl)-t...) Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCCOCCOCCOCCOCCCCCCCCCCC=C)cc1 Show InChI InChI=1S/C33H50N4O7/c1-4-5-6-7-8-9-10-11-12-13-18-40-19-20-41-21-22-42-23-24-43-25-26-44-28-16-14-27(15-17-28)30-34-29-31(35-30)36(2)33(39)37(3)32(29)38/h4,14-17H,1,5-13,18-26H2,2-3H3,(H,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de M£laga Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in in human HeLa cell membrane				Bioorg Med Chem 18: 2081-8 (2010) Article DOI: 10.1016/j.bmc.2010.02.014 BindingDB Entry DOI: 10.7270/Q2QZ2B2K
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM10847 (1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dion...) Show SMILES Cn1c2nc[nH]c2c(=O)n(C)c1=O Show InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de M£laga Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cell membrane				Bioorg Med Chem 18: 2081-8 (2010) Article DOI: 10.1016/j.bmc.2010.02.014 BindingDB Entry DOI: 10.7270/Q2QZ2B2K
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50308565 (7-(3,6,9,12-tetraoxatricos-22-enyl)theophylline | ...) Show SMILES Cn1c2ncn(CCOCCOCCOCCOCCCCCCCCCC=C)c2c(=O)n(C)c1=O Show InChI InChI=1S/C26H44N4O6/c1-4-5-6-7-8-9-10-11-12-14-33-16-18-35-20-21-36-19-17-34-15-13-30-22-27-24-23(30)25(31)29(3)26(32)28(24)2/h4,22H,1,5-21H2,2-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de M£laga Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO-A1 cell membrane				Bioorg Med Chem 18: 2081-8 (2010) Article DOI: 10.1016/j.bmc.2010.02.014 BindingDB Entry DOI: 10.7270/Q2QZ2B2K
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM10847 (1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dion...) Show SMILES Cn1c2nc[nH]c2c(=O)n(C)c1=O Show InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	1.01E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de M£laga Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO-A1 cell membrane				Bioorg Med Chem 18: 2081-8 (2010) Article DOI: 10.1016/j.bmc.2010.02.014 BindingDB Entry DOI: 10.7270/Q2QZ2B2K
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM10847 (1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dion...) Show SMILES Cn1c2nc[nH]c2c(=O)n(C)c1=O Show InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	1.85E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de M£laga Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in in human HeLa cell membrane				Bioorg Med Chem 18: 2081-8 (2010) Article DOI: 10.1016/j.bmc.2010.02.014 BindingDB Entry DOI: 10.7270/Q2QZ2B2K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A3 (Homo sapiens (Human))	BDBM10847 (1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dion...) Show SMILES Cn1c2nc[nH]c2c(=O)n(C)c1=O Show InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	8.51E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de M£laga Curated by ChEMBL					Assay Description Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in human HeLa cell membrane				Bioorg Med Chem 18: 2081-8 (2010) Article DOI: 10.1016/j.bmc.2010.02.014 BindingDB Entry DOI: 10.7270/Q2QZ2B2K
					More data for this Ligand-Target Pair