Compile Data Set for Download or QSAR

Found 189 hits with Last Name = 'roy' and Initial = 'kk'   

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 (Homo sapiens (Human))	BDBM50496304 (CHEMBL3125712) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C18H23N5O2/c1-3-4-5-6-7-12-21-17(19-2)13-18(22-12)23(9-20-13)14-10-8-11(10)15(24)16(14)25/h9-11,14-16,24-25H,3-5,8H2,1-2H3,(H,19,21,22)/t10-,11+,14+,15+,16-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.90	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]-I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50496310 (CHEMBL3125713) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCC)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C19H25N5O2/c1-3-5-6-7-8-13-22-18(20-4-2)14-19(23-13)24(10-21-14)15-11-9-12(11)16(25)17(15)26/h10-12,15-17,25-26H,3-6,9H2,1-2H3,(H,20,22,23)/t11-,12+,15+,16+,17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.70	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]-I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50496311 (CHEMBL3125718) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C24H26ClN5O2/c1-2-3-4-5-9-18-28-23(26-12-14-7-6-8-15(25)10-14)19-24(29-18)30(13-27-19)20-16-11-17(16)21(31)22(20)32/h6-8,10,13,16-17,20-22,31-32H,2-4,11-12H2,1H3,(H,26,28,29)/t16-,17+,20+,21+,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.80	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]-I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50496307 (CHEMBL3125717) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Br)c3)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C24H26BrN5O2/c1-2-3-4-5-9-18-28-23(26-12-14-7-6-8-15(25)10-14)19-24(29-18)30(13-27-19)20-16-11-17(16)21(31)22(20)32/h6-8,10,13,16-17,20-22,31-32H,2-4,11-12H2,1H3,(H,26,28,29)/t16-,17+,20+,21+,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.60	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]-I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50496308 (CHEMBL3125714) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC3CC3)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C20H25N5O2/c1-2-3-4-5-6-14-23-19(22-11-7-8-11)15-20(24-14)25(10-21-15)16-12-9-13(12)17(26)18(16)27/h10-13,16-18,26-27H,2-4,7-9H2,1H3,(H,22,23,24)/t12-,13+,16+,17+,18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	9.20	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]-I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM50496311 (CHEMBL3125718) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C24H26ClN5O2/c1-2-3-4-5-9-18-28-23(26-12-14-7-6-8-15(25)10-14)19-24(29-18)30(13-27-19)20-16-11-17(16)21(31)22(20)32/h6-8,10,13,16-17,20-22,31-32H,2-4,11-12H2,1H3,(H,26,28,29)/t16-,17+,20+,21+,22-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	11	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]-I-AB-MECA from rat adenosine A3 receptor expressed in RBL-2H3 cells after 60 mins by gamma counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50496305 (CHEMBL3125716) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(I)c3)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C24H26IN5O2/c1-2-3-4-5-9-18-28-23(26-12-14-7-6-8-15(25)10-14)19-24(29-18)30(13-27-19)20-16-11-17(16)21(31)22(20)32/h6-8,10,13,16-17,20-22,31-32H,2-4,11-12H2,1H3,(H,26,28,29)/t16-,17+,20+,21+,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	12	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]-I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50496309 (CHEMBL3125719) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(F)c3)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C24H26FN5O2/c1-2-3-4-5-9-18-28-23(26-12-14-7-6-8-15(25)10-14)19-24(29-18)30(13-27-19)20-16-11-17(16)21(31)22(20)32/h6-8,10,13,16-17,20-22,31-32H,2-4,11-12H2,1H3,(H,26,28,29)/t16-,17+,20+,21+,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	16	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]-I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50496306 (CHEMBL3125711) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(N)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C17H21N5O2/c1-2-3-4-5-6-11-20-16(18)12-17(21-11)22(8-19-12)13-9-7-10(9)14(23)15(13)24/h8-10,13-15,23-24H,2-4,7H2,1H3,(H2,18,20,21)/t9-,10+,13+,14+,15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	16	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]-I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM50496305 (CHEMBL3125716) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(I)c3)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C24H26IN5O2/c1-2-3-4-5-9-18-28-23(26-12-14-7-6-8-15(25)10-14)19-24(29-18)30(13-27-19)20-16-11-17(16)21(31)22(20)32/h6-8,10,13,16-17,20-22,31-32H,2-4,11-12H2,1H3,(H,26,28,29)/t16-,17+,20+,21+,22-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	26	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]-I-AB-MECA from rat adenosine A3 receptor expressed in RBL-2H3 cells after 60 mins by gamma counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM50496308 (CHEMBL3125714) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC3CC3)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C20H25N5O2/c1-2-3-4-5-6-14-23-19(22-11-7-8-11)15-20(24-14)25(10-21-15)16-12-9-13(12)17(26)18(16)27/h10-13,16-18,26-27H,2-4,7-9H2,1H3,(H,22,23,24)/t12-,13+,16+,17+,18-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	39	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]-I-AB-MECA from rat adenosine A3 receptor expressed in RBL-2H3 cells after 60 mins by gamma counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM50496309 (CHEMBL3125719) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(F)c3)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C24H26FN5O2/c1-2-3-4-5-9-18-28-23(26-12-14-7-6-8-15(25)10-14)19-24(29-18)30(13-27-19)20-16-11-17(16)21(31)22(20)32/h6-8,10,13,16-17,20-22,31-32H,2-4,11-12H2,1H3,(H,26,28,29)/t16-,17+,20+,21+,22-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	43	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]-I-AB-MECA from rat adenosine A3 receptor expressed in RBL-2H3 cells after 60 mins by gamma counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM50496303 (CHEMBL3125715) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC3CCCC3)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C22H29N5O2/c1-2-3-4-5-10-16-25-21(24-13-8-6-7-9-13)17-22(26-16)27(12-23-17)18-14-11-15(14)19(28)20(18)29/h12-15,18-20,28-29H,2-4,6-9,11H2,1H3,(H,24,25,26)/t14-,15+,18+,19+,20-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	58	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]-I-AB-MECA from rat adenosine A3 receptor expressed in RBL-2H3 cells after 60 mins by gamma counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM50496307 (CHEMBL3125717) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Br)c3)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C24H26BrN5O2/c1-2-3-4-5-9-18-28-23(26-12-14-7-6-8-15(25)10-14)19-24(29-18)30(13-27-19)20-16-11-17(16)21(31)22(20)32/h6-8,10,13,16-17,20-22,31-32H,2-4,11-12H2,1H3,(H,26,28,29)/t16-,17+,20+,21+,22-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	59	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]-I-AB-MECA from rat adenosine A3 receptor expressed in RBL-2H3 cells after 60 mins by gamma counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM50496306 (CHEMBL3125711) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(N)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C17H21N5O2/c1-2-3-4-5-6-11-20-16(18)12-17(21-11)22(8-19-12)13-9-7-10(9)14(23)15(13)24/h8-10,13-15,23-24H,2-4,7H2,1H3,(H2,18,20,21)/t9-,10+,13+,14+,15-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	65	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]-I-AB-MECA from rat adenosine A3 receptor expressed in RBL-2H3 cells after 60 mins by gamma counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50496306 (CHEMBL3125711) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(N)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C17H21N5O2/c1-2-3-4-5-6-11-20-16(18)12-17(21-11)22(8-19-12)13-9-7-10(9)14(23)15(13)24/h8-10,13-15,23-24H,2-4,7H2,1H3,(H2,18,20,21)/t9-,10+,13+,14+,15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	100	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]-CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50496303 (CHEMBL3125715) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC3CCCC3)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C22H29N5O2/c1-2-3-4-5-10-16-25-21(24-13-8-6-7-9-13)17-22(26-16)27(12-23-17)18-14-11-15(14)19(28)20(18)29/h12-15,18-20,28-29H,2-4,6-9,11H2,1H3,(H,24,25,26)/t14-,15+,18+,19+,20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	160	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]-I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM50496310 (CHEMBL3125713) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCC)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C19H25N5O2/c1-3-5-6-7-8-13-22-18(20-4-2)14-19(23-13)24(10-21-14)15-11-9-12(11)16(25)17(15)26/h10-12,15-17,25-26H,3-6,9H2,1-2H3,(H,20,22,23)/t11-,12+,15+,16+,17-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	176	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]-I-AB-MECA from rat adenosine A3 receptor expressed in RBL-2H3 cells after 60 mins by gamma counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Rattus norvegicus)	BDBM50496304 (CHEMBL3125712) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C18H23N5O2/c1-3-4-5-6-7-12-21-17(19-2)13-18(22-12)23(9-20-13)14-10-8-11(10)15(24)16(14)25/h9-11,14-16,24-25H,3-5,8H2,1-2H3,(H,19,21,22)/t10-,11+,14+,15+,16-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	231	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]-I-AB-MECA from rat adenosine A3 receptor expressed in RBL-2H3 cells after 60 mins by gamma counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50496303 (CHEMBL3125715) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC3CCCC3)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C22H29N5O2/c1-2-3-4-5-10-16-25-21(24-13-8-6-7-9-13)17-22(26-16)27(12-23-17)18-14-11-15(14)19(28)20(18)29/h12-15,18-20,28-29H,2-4,6-9,11H2,1H3,(H,24,25,26)/t14-,15+,18+,19+,20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.58E+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]-R-PIA from recombinant human adenosine A1 receptor expressed in CHO cells after 60 mins by scintillation counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50496303 (CHEMBL3125715) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC3CCCC3)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C22H29N5O2/c1-2-3-4-5-10-16-25-21(24-13-8-6-7-9-13)17-22(26-16)27(12-23-17)18-14-11-15(14)19(28)20(18)29/h12-15,18-20,28-29H,2-4,6-9,11H2,1H3,(H,24,25,26)/t14-,15+,18+,19+,20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.76E+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]-CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50496308 (CHEMBL3125714) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC3CC3)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C20H25N5O2/c1-2-3-4-5-6-14-23-19(22-11-7-8-11)15-20(24-14)25(10-21-15)16-12-9-13(12)17(26)18(16)27/h10-13,16-18,26-27H,2-4,7-9H2,1H3,(H,22,23,24)/t12-,13+,16+,17+,18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.17E+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]-R-PIA from recombinant human adenosine A1 receptor expressed in CHO cells after 60 mins by scintillation counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50496308 (CHEMBL3125714) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC3CC3)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C20H25N5O2/c1-2-3-4-5-6-14-23-19(22-11-7-8-11)15-20(24-14)25(10-21-15)16-12-9-13(12)17(26)18(16)27/h10-13,16-18,26-27H,2-4,7-9H2,1H3,(H,22,23,24)/t12-,13+,16+,17+,18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.20E+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]-CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50496305 (CHEMBL3125716) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(I)c3)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C24H26IN5O2/c1-2-3-4-5-9-18-28-23(26-12-14-7-6-8-15(25)10-14)19-24(29-18)30(13-27-19)20-16-11-17(16)21(31)22(20)32/h6-8,10,13,16-17,20-22,31-32H,2-4,11-12H2,1H3,(H,26,28,29)/t16-,17+,20+,21+,22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.53E+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]-CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50496310 (CHEMBL3125713) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCC)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C19H25N5O2/c1-3-5-6-7-8-13-22-18(20-4-2)14-19(23-13)24(10-21-14)15-11-9-12(11)16(25)17(15)26/h10-12,15-17,25-26H,3-6,9H2,1-2H3,(H,20,22,23)/t11-,12+,15+,16+,17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.86E+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]-CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50496307 (CHEMBL3125717) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Br)c3)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C24H26BrN5O2/c1-2-3-4-5-9-18-28-23(26-12-14-7-6-8-15(25)10-14)19-24(29-18)30(13-27-19)20-16-11-17(16)21(31)22(20)32/h6-8,10,13,16-17,20-22,31-32H,2-4,11-12H2,1H3,(H,26,28,29)/t16-,17+,20+,21+,22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.15E+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]-CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50496311 (CHEMBL3125718) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C24H26ClN5O2/c1-2-3-4-5-9-18-28-23(26-12-14-7-6-8-15(25)10-14)19-24(29-18)30(13-27-19)20-16-11-17(16)21(31)22(20)32/h6-8,10,13,16-17,20-22,31-32H,2-4,11-12H2,1H3,(H,26,28,29)/t16-,17+,20+,21+,22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.31E+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]-CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid type B receptor subunit 1/2 (Homo sapiens (Human))	BDBM24182 (4-amino-3-(4-chlorophenyl)butanoic acid | Baclofen...) Show SMILES NCC(CC(O)=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]CGP54626 from GABA-B receptor (unknown origin) by radioligand binding assay				J Med Chem 58: 6336-47 (2015) Article DOI: 10.1021/jm5018913 BindingDB Entry DOI: 10.7270/Q2T155F6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50496304 (CHEMBL3125712) Show SMILES [H][C@@]12C[C@]1([H])[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NC)nc(nc12)C#CCCCC |r| Show InChI InChI=1S/C18H23N5O2/c1-3-4-5-6-7-12-21-17(19-2)13-18(22-12)23(9-20-13)14-10-8-11(10)15(24)16(14)25/h9-11,14-16,24-25H,3-5,8H2,1-2H3,(H,19,21,22)/t10-,11+,14+,15+,16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.49E+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]-CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting analysis				J Med Chem 57: 1344-54 (2014) Article DOI: 10.1021/jm4015313 BindingDB Entry DOI: 10.7270/Q26976JW
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid type B receptor subunit 1/2 (Homo sapiens (Human))	BDBM50007119 (4-Amino-3-phenyl-butyric acid | CHEMBL53073) Show SMILES NC[C@H](CC(O)=O)c1ccccc1 Show InChI InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	9.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]CGP54626 from GABA-B receptor (unknown origin) by radioligand binding assay				J Med Chem 58: 6336-47 (2015) Article DOI: 10.1021/jm5018913 BindingDB Entry DOI: 10.7270/Q2T155F6
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid type B receptor subunit 1/2 (Homo sapiens (Human))	BDBM50007119 (4-Amino-3-phenyl-butyric acid | CHEMBL53073) Show SMILES NC[C@H](CC(O)=O)c1ccccc1 Show InChI InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	1.77E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Displacement of [3H]CGP54626 from GABA-B receptor (unknown origin) by radioligand binding assay				J Med Chem 58: 6336-47 (2015) Article DOI: 10.1021/jm5018913 BindingDB Entry DOI: 10.7270/Q2T155F6
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50326249 (CHEMBL1243360 | ethyl 5-(dimethylcarbamoyloxy)-1-m...) Show SMILES CCOC(=O)C1=CN(C)c2cccc(OC(=O)N(C)C)c2C1 |t:5| Show InChI InChI=1S/C16H20N2O4/c1-5-21-15(19)11-9-12-13(18(4)10-11)7-6-8-14(12)22-16(20)17(2)3/h6-8,10H,5,9H2,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute Curated by ChEMBL					Assay Description Inhibition of human AChE by Ellmans test				J Med Chem 53: 6490-505 (2010) Article DOI: 10.1021/jm100573q BindingDB Entry DOI: 10.7270/Q23R0T3D
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50326250 ((3aR,9bS)-1-methyl-1,2,3,3a,4,9b-hexahydrothiochro...) Show SMILES CNC(=O)Oc1ccc2[C@@H]3[C@@H](CCN3C)CSc2c1 |r| Show InChI InChI=1S/C14H18N2O2S/c1-15-14(17)18-10-3-4-11-12(7-10)19-8-9-5-6-16(2)13(9)11/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,15,17)/t9-,13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.11	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute Curated by ChEMBL					Assay Description Inhibition of human AChE by Ellmans test				J Med Chem 53: 6490-505 (2010) Article DOI: 10.1021/jm100573q BindingDB Entry DOI: 10.7270/Q23R0T3D
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10961 ((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...) Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3ccccc3CC)ccc1N2C |r| Show InChI InChI=1S/C22H27N3O2/c1-5-15-8-6-7-9-18(15)23-21(26)27-16-10-11-19-17(14-16)22(2)12-13-24(3)20(22)25(19)4/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)/t20-,22+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute Curated by ChEMBL					Assay Description Inhibition of human AChE by Ellmans test				J Med Chem 53: 6490-505 (2010) Article DOI: 10.1021/jm100573q BindingDB Entry DOI: 10.7270/Q23R0T3D
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10973 ((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...) Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3ccccc3C(C)C)ccc1N2C |r| Show InChI InChI=1S/C23H29N3O2/c1-15(2)17-8-6-7-9-19(17)24-22(27)28-16-10-11-20-18(14-16)23(3)12-13-25(4)21(23)26(20)5/h6-11,14-15,21H,12-13H2,1-5H3,(H,24,27)/t21-,23+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute Curated by ChEMBL					Assay Description Inhibition of human AChE by Ellmans test				J Med Chem 53: 6490-505 (2010) Article DOI: 10.1021/jm100573q BindingDB Entry DOI: 10.7270/Q23R0T3D
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50326251 ((3aR,9bS)-1-methyl-2,3,3a,4,5,9b-hexahydro-1H-benz...) Show SMILES CNC(=O)Oc1ccc2[C@@H]3[C@@H](CCN3C)CCc2c1 |r| Show InChI InChI=1S/C15H20N2O2/c1-16-15(18)19-12-5-6-13-11(9-12)4-3-10-7-8-17(2)14(10)13/h5-6,9-10,14H,3-4,7-8H2,1-2H3,(H,16,18)/t10-,14+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17.3	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute Curated by ChEMBL					Assay Description Inhibition of human AChE by Ellmans test				J Med Chem 53: 6490-505 (2010) Article DOI: 10.1021/jm100573q BindingDB Entry DOI: 10.7270/Q23R0T3D
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Ovis aries (Sheep))	BDBM50359885 (CHEMBL409741) Show SMILES Clc1ccccc1\C=C1/S\C(NC1=O)=N\c1nc2ccccc2s1 Show InChI InChI=1S/C17H10ClN3OS2/c18-11-6-2-1-5-10(11)9-14-15(22)20-17(24-14)21-16-19-12-7-3-4-8-13(12)23-16/h1-9H,(H,19,20,21,22)/b14-9-	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Alexander Technological Education Institute of Thessaloniki Curated by ChEMBL					Assay Description Inhibition of ovine COX1 assessed as PGF2alpha production by enzyme immunoassay				Eur J Med Chem 47: 111-24 (2012) Article DOI: 10.1016/j.ejmech.2011.10.029 BindingDB Entry DOI: 10.7270/Q2K937ZK
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10972 ((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...) Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCC)ccc1N2C Show InChI InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute Curated by ChEMBL					Assay Description Inhibition of human AChE by Ellmans test				J Med Chem 53: 6490-505 (2010) Article DOI: 10.1021/jm100573q BindingDB Entry DOI: 10.7270/Q23R0T3D
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10958 ((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...) Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3ccccc3)ccc1N2C |r| Show InChI InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	22.1	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute Curated by ChEMBL					Assay Description Inhibition of human AChE by Ellmans test				J Med Chem 53: 6490-505 (2010) Article DOI: 10.1021/jm100573q BindingDB Entry DOI: 10.7270/Q23R0T3D
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10978 ((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...) Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3cc(C)ccc3C)ccc1N2C |r| Show InChI InChI=1S/C22H27N3O2/c1-14-6-7-15(2)18(12-14)23-21(26)27-16-8-9-19-17(13-16)22(3)10-11-24(4)20(22)25(19)5/h6-9,12-13,20H,10-11H2,1-5H3,(H,23,26)/t20-,22+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute Curated by ChEMBL					Assay Description Inhibition of human AChE by Ellmans test				J Med Chem 53: 6490-505 (2010) Article DOI: 10.1021/jm100573q BindingDB Entry DOI: 10.7270/Q23R0T3D
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50326252 ((3aR,9bS)-1-methyl-1,2,3,3a,4,9b-hexahydrochromeno...) Show SMILES CNC(=O)Oc1ccc2[C@@H]3[C@@H](CCN3C)COc2c1 Show InChI InChI=1S/C14H18N2O3/c1-15-14(17)19-10-3-4-11-12(7-10)18-8-9-5-6-16(2)13(9)11/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,15,17)/t9-,13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute Curated by ChEMBL					Assay Description Inhibition of human AChE by Ellmans test				J Med Chem 53: 6490-505 (2010) Article DOI: 10.1021/jm100573q BindingDB Entry DOI: 10.7270/Q23R0T3D
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50326253 ((R)-3-(1-(piperidin-1-yl)ethyl)phenyl dimethylcarb...) Show SMILES C[C@@H](N1CCCCC1)c1cccc(OC(=O)N(C)C)c1 |r| Show InChI InChI=1S/C16H24N2O2/c1-13(18-10-5-4-6-11-18)14-8-7-9-15(12-14)20-16(19)17(2)3/h7-9,12-13H,4-6,10-11H2,1-3H3/t13-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute Curated by ChEMBL					Assay Description Inhibition of human AChE by Ellmans test				J Med Chem 53: 6490-505 (2010) Article DOI: 10.1021/jm100573q BindingDB Entry DOI: 10.7270/Q23R0T3D
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10959 ((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...) Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3ccccc3C)ccc1N2C |r| Show InChI InChI=1S/C21H25N3O2/c1-14-7-5-6-8-17(14)22-20(25)26-15-9-10-18-16(13-15)21(2)11-12-23(3)19(21)24(18)4/h5-10,13,19H,11-12H2,1-4H3,(H,22,25)/t19-,21+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute Curated by ChEMBL					Assay Description Inhibition of human AChE by Ellmans test				J Med Chem 53: 6490-505 (2010) Article DOI: 10.1021/jm100573q BindingDB Entry DOI: 10.7270/Q23R0T3D
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50326248 ((3aS,8aS)-1,3a-dimethyl-1,2,3,3a,8,8a-hexahydropyr...) Show SMILES CN1CC[C@]2(C)[C@H]1Nc1ccc(OC(=O)Nc3ccccc3C)cc21 |r| Show InChI InChI=1S/C20H23N3O2/c1-13-6-4-5-7-16(13)22-19(24)25-14-8-9-17-15(12-14)20(2)10-11-23(3)18(20)21-17/h4-9,12,18,21H,10-11H2,1-3H3,(H,22,24)/t18-,20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute Curated by ChEMBL					Assay Description Inhibition of human AChE by Ellmans test				J Med Chem 53: 6490-505 (2010) Article DOI: 10.1021/jm100573q BindingDB Entry DOI: 10.7270/Q23R0T3D
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50004000 ((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...) Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 |r| Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	56.7	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute Curated by ChEMBL					Assay Description Inhibition of human AChE by Ellmans test				J Med Chem 53: 6490-505 (2010) Article DOI: 10.1021/jm100573q BindingDB Entry DOI: 10.7270/Q23R0T3D
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50326247 ((3aS,8aS)-1,3a-dimethyl-1,2,3,3a,8,8a-hexahydropyr...) Show SMILES CNC(=O)Oc1ccc2N[C@H]3N(C)CC[C@@]3(C)c2c1 |r| Show InChI InChI=1S/C14H19N3O2/c1-14-6-7-17(3)12(14)16-11-5-4-9(8-10(11)14)19-13(18)15-2/h4-5,8,12,16H,6-7H2,1-3H3,(H,15,18)/t12-,14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	56.7	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute Curated by ChEMBL					Assay Description Inhibition of human AChE by Ellmans test				J Med Chem 53: 6490-505 (2010) Article DOI: 10.1021/jm100573q BindingDB Entry DOI: 10.7270/Q23R0T3D
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10982 ((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...) Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3cc(C)cc(C)c3)ccc1N2C |r| Show InChI InChI=1S/C22H27N3O2/c1-14-10-15(2)12-16(11-14)23-21(26)27-17-6-7-19-18(13-17)22(3)8-9-24(4)20(22)25(19)5/h6-7,10-13,20H,8-9H2,1-5H3,(H,23,26)/t20-,22+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	78	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute Curated by ChEMBL					Assay Description Inhibition of human AChE by Ellmans test				J Med Chem 53: 6490-505 (2010) Article DOI: 10.1021/jm100573q BindingDB Entry DOI: 10.7270/Q23R0T3D
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM8960 ((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...) Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute Curated by ChEMBL					Assay Description Inhibition of human AChE by Ellmans test				J Med Chem 53: 6490-505 (2010) Article DOI: 10.1021/jm100573q BindingDB Entry DOI: 10.7270/Q23R0T3D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acetylcholinesterase (Homo sapiens (Human))	BDBM50326246 ((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...) Show SMILES CCNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 Show InChI InChI=1S/C16H23N3O2/c1-5-17-15(20)21-11-6-7-13-12(10-11)16(2)8-9-18(3)14(16)19(13)4/h6-7,10,14H,5,8-9H2,1-4H3,(H,17,20)/t14-,16+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	94	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute Curated by ChEMBL					Assay Description Inhibition of human AChE by Ellmans test				J Med Chem 53: 6490-505 (2010) Article DOI: 10.1021/jm100573q BindingDB Entry DOI: 10.7270/Q23R0T3D
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM11639 (4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...) Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)	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	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Alexander Technological Education Institute of Thessaloniki Curated by ChEMBL					Assay Description Inhibition of human recombinant COX-2 assessed as PGF2alpha production by enzyme immunoassay				Eur J Med Chem 47: 111-24 (2012) Article DOI: 10.1016/j.ejmech.2011.10.029 BindingDB Entry DOI: 10.7270/Q2K937ZK
					More data for this Ligand-Target Pair				3D Structure (crystal)

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