Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with all data for entry = 50028943   

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))	BDBM50048468 (2-(4-Hydroxy-3-methoxy-phenyl)-5-(3-hydroxy-propyl...) Show SMILES COc1cc(ccc1O)-c1oc2c(OC)cc(CCCO)cc2c1C=O Show InChI InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-11,21,23H,3-4,7H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonistic activity against adenosine A1 receptor				Bioorg Med Chem Lett 2: 1631-1634 (1992) Article DOI: 10.1016/S0960-894X(00)80445-X BindingDB Entry DOI: 10.7270/Q2Z60P0N
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50040787 (CHEMBL3137809 | Sodium salt of 4,5,8-trisulphurica...) Show SMILES [Na+].[Na+].[Na+].[H][C@@]12CCC(C(C)CCC(C)C(C)(C)C)C1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](OS([O-])(=O)=O)C2C[C@H](OS([O-])(=O)=O)[C@H](CC12C)OS([O-])(=O)=O Show InChI InChI=1S/C29H52O12S3.3Na/c1-17(8-9-18(2)27(3,4)5)20-10-11-21-19-14-24(39-42(30,31)32)23-15-25(40-43(33,34)35)26(41-44(36,37)38)16-29(23,7)22(19)12-13-28(20,21)6;;;/h17-26H,8-16H2,1-7H3,(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3/t17?,18?,19-,20?,21-,22-,23?,24-,25-,26-,28?,29?;;;/m0.../s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	1.20E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Agonistic activity against adenosine A1 receptor				Bioorg Med Chem Lett 2: 1631-1634 (1992) Article DOI: 10.1016/S0960-894X(00)80445-X BindingDB Entry DOI: 10.7270/Q2Z60P0N
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50040787 (CHEMBL3137809 | Sodium salt of 4,5,8-trisulphurica...) Show SMILES [Na+].[Na+].[Na+].[H][C@@]12CCC(C(C)CCC(C)C(C)(C)C)C1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](OS([O-])(=O)=O)C2C[C@H](OS([O-])(=O)=O)[C@H](CC12C)OS([O-])(=O)=O Show InChI InChI=1S/C29H52O12S3.3Na/c1-17(8-9-18(2)27(3,4)5)20-10-11-21-19-14-24(39-42(30,31)32)23-15-25(40-43(33,34)35)26(41-44(36,37)38)16-29(23,7)22(19)12-13-28(20,21)6;;;/h17-26H,8-16H2,1-7H3,(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3/t17?,18?,19-,20?,21-,22-,23?,24-,25-,26-,28?,29?;;;/m0.../s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Kd value for adenosine A1 receptor binding at 14.5 uM				Bioorg Med Chem Lett 2: 1631-1634 (1992) Article DOI: 10.1016/S0960-894X(00)80445-X BindingDB Entry DOI: 10.7270/Q2Z60P0N
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50040787 (CHEMBL3137809 | Sodium salt of 4,5,8-trisulphurica...) Show SMILES [Na+].[Na+].[Na+].[H][C@@]12CCC(C(C)CCC(C)C(C)(C)C)C1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](OS([O-])(=O)=O)C2C[C@H](OS([O-])(=O)=O)[C@H](CC12C)OS([O-])(=O)=O Show InChI InChI=1S/C29H52O12S3.3Na/c1-17(8-9-18(2)27(3,4)5)20-10-11-21-19-14-24(39-42(30,31)32)23-15-25(40-43(33,34)35)26(41-44(36,37)38)16-29(23,7)22(19)12-13-28(20,21)6;;;/h17-26H,8-16H2,1-7H3,(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3/t17?,18?,19-,20?,21-,22-,23?,24-,25-,26-,28?,29?;;;/m0.../s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Kd value for adenosine A1 receptor binding at 145 uM				Bioorg Med Chem Lett 2: 1631-1634 (1992) Article DOI: 10.1016/S0960-894X(00)80445-X BindingDB Entry DOI: 10.7270/Q2Z60P0N
					More data for this Ligand-Target Pair