Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50003097   

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))	BDBM50025678 (2,6-Diamino-hexanoic acid (2-{2-[4-(2,6-dioxo-1,3-...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCNC(=O)[C@@H](N)CCCCN)cc1 Show InChI InChI=1S/C27H40N8O5/c1-3-15-34-24-22(26(38)35(16-4-2)27(34)39)32-23(33-24)18-8-10-19(11-9-18)40-17-21(36)30-13-14-31-25(37)20(29)7-5-6-12-28/h8-11,20H,3-7,12-17,28-29H2,1-2H3,(H,30,36)(H,31,37)(H,32,33)/t20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.870	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.				J Med Chem 30: 211-4 (1987) BindingDB Entry DOI: 10.7270/Q2TT4PZP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50207816 (CHEMBL273094 | N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCN)cc1 Show InChI InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.				J Med Chem 30: 211-4 (1987) BindingDB Entry DOI: 10.7270/Q2TT4PZP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50025687 (2-[4-(1,3-Diethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-...) Show SMILES CCn1c2nc([nH]c2c(=O)n(CC)c1=O)-c1ccc(OCC(=O)Nc2ccc(C)cc2)cc1 Show InChI InChI=1S/C24H25N5O4/c1-4-28-22-20(23(31)29(5-2)24(28)32)26-21(27-22)16-8-12-18(13-9-16)33-14-19(30)25-17-10-6-15(3)7-11-17/h6-13H,4-5,14H2,1-3H3,(H,25,30)(H,26,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	9.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.				J Med Chem 30: 211-4 (1987) BindingDB Entry DOI: 10.7270/Q2TT4PZP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50025685 (2,6-Diamino-hexanoic acid (2-{2-[4-(1,3-diethyl-2,...) Show SMILES CCn1c2nc([nH]c2c(=O)n(CC)c1=O)-c1ccc(OCC(=O)NCCNC(=O)[C@@H](N)CCCCN)cc1 Show InChI InChI=1S/C25H36N8O5/c1-3-32-22-20(24(36)33(4-2)25(32)37)30-21(31-22)16-8-10-17(11-9-16)38-15-19(34)28-13-14-29-23(35)18(27)7-5-6-12-26/h8-11,18H,3-7,12-15,26-27H2,1-2H3,(H,28,34)(H,29,35)(H,30,31)/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	9.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.				J Med Chem 30: 211-4 (1987) BindingDB Entry DOI: 10.7270/Q2TT4PZP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50025689 (CHEMBL305765 | N-(2-Amino-ethyl)-2-[4-(1,3-diethyl...) Show SMILES CCn1c2nc([nH]c2c(=O)n(CC)c1=O)-c1ccc(OCC(=O)NCCN)cc1 Show InChI InChI=1S/C19H24N6O4/c1-3-24-17-15(18(27)25(4-2)19(24)28)22-16(23-17)12-5-7-13(8-6-12)29-11-14(26)21-10-9-20/h5-8H,3-4,9-11,20H2,1-2H3,(H,21,26)(H,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.				J Med Chem 30: 211-4 (1987) BindingDB Entry DOI: 10.7270/Q2TT4PZP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM82025 (1,3-Dipropyl-8-phenylxanthine | 8-Phenyl-1,3-dipro...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccccc1 Show InChI InChI=1S/C17H20N4O2/c1-3-10-20-15-13(16(22)21(11-4-2)17(20)23)18-14(19-15)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.				J Med Chem 30: 211-4 (1987) BindingDB Entry DOI: 10.7270/Q2TT4PZP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50025682 (CHEMBL66207 | Propionic acid 4-(2,6-dioxo-1,3-dipr...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCOC(=O)CC)cc1 Show InChI InChI=1S/C21H26N4O5/c1-4-11-24-19-17(20(27)25(12-5-2)21(24)28)22-18(23-19)14-7-9-15(10-8-14)29-13-30-16(26)6-3/h7-10H,4-6,11-13H2,1-3H3,(H,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.				J Med Chem 30: 211-4 (1987) BindingDB Entry DOI: 10.7270/Q2TT4PZP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50025688 (CHEMBL66523 | N-(2-Amino-ethyl)-2-[4-(1,3-dimethyl...) Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)NCCN)cc1 Show InChI InChI=1S/C17H20N6O4/c1-22-15-13(16(25)23(2)17(22)26)20-14(21-15)10-3-5-11(6-4-10)27-9-12(24)19-8-7-18/h3-6H,7-9,18H2,1-2H3,(H,19,24)(H,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.				J Med Chem 30: 211-4 (1987) BindingDB Entry DOI: 10.7270/Q2TT4PZP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50025690 (CHEMBL17141 | N-{4-[(2-Amino-ethylcarbamoyl)-methy...) Show SMILES CCn1c2nc([nH]c2c(=O)n(CC)c1=O)-c1ccc(OCC(=O)Nc2ccc(CC(=O)NCCN)cc2)cc1 Show InChI InChI=1S/C27H31N7O5/c1-3-33-25-23(26(37)34(4-2)27(33)38)31-24(32-25)18-7-11-20(12-8-18)39-16-22(36)30-19-9-5-17(6-10-19)15-21(35)29-14-13-28/h5-12H,3-4,13-16,28H2,1-2H3,(H,29,35)(H,30,36)(H,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.				J Med Chem 30: 211-4 (1987) BindingDB Entry DOI: 10.7270/Q2TT4PZP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50021087 (2-[4-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H...) Show SMILES Cc1ccc(NC(=O)COc2ccc(cc2)-c2nc3n(C)c(=O)n(C)c(=O)c3[nH]2)cc1 Show InChI InChI=1S/C22H21N5O4/c1-13-4-8-15(9-5-13)23-17(28)12-31-16-10-6-14(7-11-16)19-24-18-20(25-19)26(2)22(30)27(3)21(18)29/h4-11H,12H2,1-3H3,(H,23,28)(H,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.				J Med Chem 30: 211-4 (1987) BindingDB Entry DOI: 10.7270/Q2TT4PZP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50025680 (CHEMBL70188 | N-{4-[(2-Amino-ethylcarbamoyl)-methy...) Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)Nc2ccc(CC(=O)NCCN)cc2)cc1 Show InChI InChI=1S/C25H27N7O5/c1-31-23-21(24(35)32(2)25(31)36)29-22(30-23)16-5-9-18(10-6-16)37-14-20(34)28-17-7-3-15(4-8-17)13-19(33)27-12-11-26/h3-10H,11-14,26H2,1-2H3,(H,27,33)(H,28,34)(H,29,30)	PDB Reactome pathway KEGG 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
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.				J Med Chem 30: 211-4 (1987) BindingDB Entry DOI: 10.7270/Q2TT4PZP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50008405 (2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H...) Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(O)=O)cc1 Show InChI InChI=1S/C19H22N4O5/c1-3-9-22-17-15(18(26)23(10-4-2)19(22)27)20-16(21-17)12-5-7-13(8-6-12)28-11-14(24)25/h5-8H,3-4,9-11H2,1-2H3,(H,20,21)(H,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.				J Med Chem 30: 211-4 (1987) BindingDB Entry DOI: 10.7270/Q2TT4PZP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50025681 (2-[4-(1,3-Diethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-...) Show SMILES CCNC(=O)COc1ccc(cc1)-c1nc2n(CC)c(=O)n(CC)c(=O)c2[nH]1 Show InChI InChI=1S/C19H23N5O4/c1-4-20-14(25)11-28-13-9-7-12(8-10-13)16-21-15-17(22-16)23(5-2)19(27)24(6-3)18(15)26/h7-10H,4-6,11H2,1-3H3,(H,20,25)(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	57	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.				J Med Chem 30: 211-4 (1987) BindingDB Entry DOI: 10.7270/Q2TT4PZP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50025679 ((4-{2-[4-(1,3-Diethyl-2,6-dioxo-2,3,6,7-tetrahydro...) Show SMILES CCn1c2nc([nH]c2c(=O)n(CC)c1=O)-c1ccc(OCC(=O)Nc2ccc(CC(=O)OC)cc2)cc1 Show InChI InChI=1S/C26H27N5O6/c1-4-30-24-22(25(34)31(5-2)26(30)35)28-23(29-24)17-8-12-19(13-9-17)37-15-20(32)27-18-10-6-16(7-11-18)14-21(33)36-3/h6-13H,4-5,14-15H2,1-3H3,(H,27,32)(H,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	58	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.				J Med Chem 30: 211-4 (1987) BindingDB Entry DOI: 10.7270/Q2TT4PZP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM81971 (1,3-Diethyl-8-phenyl-3,7-dihydro-purine-2,6-dione ...) Show SMILES CCn1c2nc([nH]c2c(=O)n(CC)c1=O)-c1ccccc1 Show InChI InChI=1S/C15H16N4O2/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	65	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.				J Med Chem 30: 211-4 (1987) BindingDB Entry DOI: 10.7270/Q2TT4PZP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM82015 (1,3-Dimethyl-8-phenyl-3,9-dihydro-purine-2,6-dione...) Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccccc1 Show InChI InChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.				J Med Chem 30: 211-4 (1987) BindingDB Entry DOI: 10.7270/Q2TT4PZP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50025684 (CHEMBL305212 | Isobutyric acid 4-(1,3-diethyl-2,6-...) Show SMILES CCn1c2nc([nH]c2c(=O)n(CC)c1=O)-c1ccc(OCOC(=O)C(C)C)cc1 Show InChI InChI=1S/C20H24N4O5/c1-5-23-17-15(18(25)24(6-2)20(23)27)21-16(22-17)13-7-9-14(10-8-13)28-11-29-19(26)12(3)4/h7-10,12H,5-6,11H2,1-4H3,(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.				J Med Chem 30: 211-4 (1987) BindingDB Entry DOI: 10.7270/Q2TT4PZP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50025683 (CHEMBL307313 | Propionic acid 4-(1,3-diethyl-2,6-d...) Show SMILES CCC(=O)OCOc1ccc(cc1)-c1nc2n(CC)c(=O)n(CC)c(=O)c2[nH]1 Show InChI InChI=1S/C19H22N4O5/c1-4-14(24)28-11-27-13-9-7-12(8-10-13)16-20-15-17(21-16)22(5-2)19(26)23(6-3)18(15)25/h7-10H,4-6,11H2,1-3H3,(H,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.				J Med Chem 30: 211-4 (1987) BindingDB Entry DOI: 10.7270/Q2TT4PZP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50025686 (CHEMBL66919 | {5-Amino-1-[4-(2-{2-[4-(1,3-diethyl-...) Show SMILES CCn1c2nc([nH]c2c(=O)n(CC)c1=O)-c1ccc(OCC(=O)NCCNC(=O)C(CCCCNC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)cc1 Show InChI InChI=1S/C38H50N8O9/c1-6-45-32-30(34(49)46(7-2)37(45)52)43-31(44-32)26-16-18-27(19-17-26)53-24-29(47)39-21-22-40-33(48)28(42-36(51)55-38(3,4)5)15-11-12-20-41-35(50)54-23-25-13-9-8-10-14-25/h8-10,13-14,16-19,28H,6-7,11-12,15,20-24H2,1-5H3,(H,39,47)(H,40,48)(H,41,50)(H,42,51)(H,43,44)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.				J Med Chem 30: 211-4 (1987) BindingDB Entry DOI: 10.7270/Q2TT4PZP
					More data for this Ligand-Target Pair