Compile Data Set for Download or QSAR

Found 2353 hits with Last Name = 'gross' and Initial = 's'   

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
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11422 (2-(3,4-Dimethoxyphenyl)-3-[(4-morpholinyl)methyl]-...) Show SMILES COc1ccc(cc1OC)N1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O |c:20| Show InChI InChI=1S/C19H23N3O7S3/c1-27-16-4-3-14(11-17(16)28-2)22-15(12-21-5-7-29-8-6-21)9-13-10-18(31(20,23)24)30-19(13)32(22,25)26/h3-4,9-11H,5-8,12H2,1-2H3,(H2,20,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11404 (2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...) Show SMILES COCCCN(CCOC)CC1=Cc2cc(sc2S(=O)(=O)N1C)S(N)(=O)=O |t:11| Show InChI InChI=1S/C15H25N3O6S3/c1-17-13(11-18(6-8-24-3)5-4-7-23-2)9-12-10-14(26(16,19)20)25-15(12)27(17,21)22/h9-10H,4-8,11H2,1-3H3,(H2,16,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0800	-59.9	n/a	n/a	n/a	n/a	n/a	7.4	37
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50297306 (CHEMBL540982 | {2-[3-(4-Fluoro-benzyl)-benzo[b]thi...) Show SMILES CN(C)CCc1sc2ccccc2c1Cc1ccc(F)cc1 Show InChI InChI=1S/C19H20FNS/c1-21(2)12-11-19-17(13-14-7-9-15(20)10-8-14)16-5-3-4-6-18(16)22-19/h3-10H,11-13H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 Flp-In cells by liquid scintillation counting				J Med Chem 52: 5307-10 (2009) Article DOI: 10.1021/jm900933k BindingDB Entry DOI: 10.7270/Q2057G0S
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11408 (1,1-dioxo-3-[(prop-2-yn-1-ylamino)methyl]-2-propyl...) Show SMILES CCCN1C(CNCC#C)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O |c:9| Show InChI InChI=1S/C13H17N3O4S3/c1-3-5-15-9-11-7-10-8-12(22(14,17)18)21-13(10)23(19,20)16(11)6-4-2/h1,7-8,15H,4-6,9H2,2H3,(H2,14,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11399 (2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...) Show SMILES COCCN(CC=C)CC1=Cc2cc(sc2S(=O)(=O)N1C)S(N)(=O)=O |t:9| Show InChI InChI=1S/C14H21N3O5S3/c1-4-5-17(6-7-22-3)10-12-8-11-9-13(24(15,18)19)23-14(11)25(20,21)16(12)2/h4,8-9H,1,5-7,10H2,2-3H3,(H2,15,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.100	-59.4	n/a	n/a	n/a	n/a	n/a	7.4	37
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11421 (2-(3-Methoxyphenyl)-3-[(2-hydroxyethylamino)methyl...) Show SMILES COc1cccc(c1)N1C(CNCCO)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O |c:15| Show InChI InChI=1S/C16H19N3O6S3/c1-25-14-4-2-3-12(9-14)19-13(10-18-5-6-20)7-11-8-15(27(17,21)22)26-16(11)28(19,23)24/h2-4,7-9,18,20H,5-6,10H2,1H3,(H2,17,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11419 (2-[(4-Methoxyphenyl)methyl]-3-[(4-morpholinyl)meth...) Show SMILES COc1ccc(CN2C(CN3CCOCC3)=Cc3cc(sc3S2(=O)=O)S(N)(=O)=O)cc1 |c:16| Show InChI InChI=1S/C19H23N3O6S3/c1-27-17-4-2-14(3-5-17)12-22-16(13-21-6-8-28-9-7-21)10-15-11-18(30(20,23)24)29-19(15)31(22,25)26/h2-5,10-11H,6-9,12-13H2,1H3,(H2,20,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11423 (2-[(4-Morpholinyl)phenyl]-3-[(4-morpholinyl)methyl...) Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(c3ccc(cc3)N3CCOCC3)S(=O)(=O)c2s1 |t:7| Show InChI InChI=1S/C21H26N4O6S3/c22-33(26,27)20-14-16-13-19(15-23-5-9-30-10-6-23)25(34(28,29)21(16)32-20)18-3-1-17(2-4-18)24-7-11-31-12-8-24/h1-4,13-14H,5-12,15H2,(H2,22,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11418 (2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...) Show SMILES COCCCN1C(Cn2ccnc2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O |c:13| Show InChI InChI=1S/C14H18N4O5S3/c1-23-6-2-4-18-12(9-17-5-3-16-10-17)7-11-8-13(25(15,19)20)24-14(11)26(18,21)22/h3,5,7-8,10H,2,4,6,9H2,1H3,(H2,15,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM10885 ((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...) Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r| Show InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	0.130	-58.7	n/a	n/a	n/a	n/a	n/a	7.4	37
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair				3D Structure (docked)
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50297304 (CHEMBL560741 | {2-[3-(4-Fluoro-benzyl)-1H-inden-2-...) Show SMILES CN(C)CCC1=C(Cc2ccc(F)cc2)c2ccccc2C1 |c:5| Show InChI InChI=1S/C20H22FN/c1-22(2)12-11-17-14-16-5-3-4-6-19(16)20(17)13-15-7-9-18(21)10-8-15/h3-10H,11-14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 Flp-In cells by liquid scintillation counting				J Med Chem 52: 5307-10 (2009) Article DOI: 10.1021/jm900933k BindingDB Entry DOI: 10.7270/Q2057G0S
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11398 (2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...) Show SMILES COCCN(C)CC1=Cc2cc(sc2S(=O)(=O)N1C)S(N)(=O)=O |t:7| Show InChI InChI=1S/C12H19N3O5S3/c1-14(4-5-20-3)8-10-6-9-7-11(22(13,16)17)21-12(9)23(18,19)15(10)2/h6-7H,4-5,8H2,1-3H3,(H2,13,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.150	-58.3	n/a	n/a	n/a	n/a	n/a	7.4	37
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11407 (2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...) Show SMILES CCCN1C(CN(CCOC)CCOC)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O |c:14| Show InChI InChI=1S/C16H27N3O6S3/c1-4-5-19-14(12-18(6-8-24-2)7-9-25-3)10-13-11-15(27(17,20)21)26-16(13)28(19,22)23/h10-11H,4-9,12H2,1-3H3,(H2,17,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11391 (2-(3-Methoxyphenyl)-3-[(4-morpholinyl)methyl]-2H-t...) Show SMILES COc1cccc(c1)N1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O |c:18| Show InChI InChI=1S/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	0.150	-58.3	n/a	n/a	n/a	n/a	n/a	7.4	37
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11390 (2-(3-Hydroxyphenyl)-3-(4-morpholinylmethyl)-2H-thi...) Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(c3cccc(O)c3)S(=O)(=O)c2s1 |t:7| Show InChI InChI=1S/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	0.150	-58.3	n/a	n/a	n/a	n/a	n/a	7.4	37
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11425 (2-(3-Hydroxyphenyl)-3-[(2-propynylamino)methyl]-2H...) Show SMILES NS(=O)(=O)c1cc2C=C(CNCC#C)N(c3cccc(O)c3)S(=O)(=O)c2s1 |t:7| Show InChI InChI=1S/C16H15N3O5S3/c1-2-6-18-10-13-7-11-8-15(26(17,21)22)25-16(11)27(23,24)19(13)12-4-3-5-14(20)9-12/h1,3-5,7-9,18,20H,6,10H2,(H2,17,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11411 (2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...) Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(CC=C)S(=O)(=O)c2s1 |t:7| Show InChI InChI=1S/C14H19N3O5S3/c1-2-3-17-12(10-16-4-6-22-7-5-16)8-11-9-13(24(15,18)19)23-14(11)25(17,20)21/h2,8-9H,1,3-7,10H2,(H2,15,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair				3D Structure (docked)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM26236 (CHEMBL487569 | N-[6-(3,5-dimethoxyphenyl)-2-(3,5-d...) Show SMILES COc1cc(OC)cc(c1)-c1cc(NC(C)=O)nc(n1)-n1nc(C)cc1C Show InChI InChI=1S/C19H21N5O3/c1-11-6-12(2)24(23-11)19-21-17(10-18(22-19)20-13(3)25)14-7-15(26-4)9-16(8-14)27-5/h6-10H,1-5H3,(H,20,21,22,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.190	-54.9	n/a	n/a	n/a	n/a	n/a	7.4	22
Neurocrine Bioscience					Assay Description The membranes prepared from HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in the pre...				J Med Chem 51: 7099-7110 (2008) Article DOI: 10.1021/jm800851u BindingDB Entry DOI: 10.7270/Q20R9MQG
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11424 (2-(3-Hydroxypropyl)-3-(4-morpholinylmethyl)-2H-thi...) Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(CCCO)S(=O)(=O)c2s1 |t:7| Show InChI InChI=1S/C14H21N3O6S3/c15-25(19,20)13-9-11-8-12(10-16-3-6-23-7-4-16)17(2-1-5-18)26(21,22)14(11)24-13/h8-9,18H,1-7,10H2,(H2,15,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair				3D Structure (docked)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50372562 (CHEMBL255739) Show SMILES CN(C)Cc1ccc(CC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)cc1 Show InChI InChI=1S/C25H28N6O2/c1-16-12-17(2)31(29-16)23-14-22(27-25(28-23)21-11-6-18(3)33-21)26-24(32)13-19-7-9-20(10-8-19)15-30(4)5/h6-12,14H,13,15H2,1-5H3,(H,26,27,28,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells				Bioorg Med Chem Lett 18: 1269-73 (2008) Article DOI: 10.1016/j.bmcl.2008.01.036 BindingDB Entry DOI: 10.7270/Q2K35VGF
					More data for this Ligand-Target Pair
Corticotropin-releasing factor receptor 1/2 (Rattus norvegicus (rat)-RAT)	BDBM50219966 (CHEMBL23959) Show SMILES CC[C@H](C1CC1)n1c(CC)nc2c(ccnc12)-c1ccc(Cl)cc1Cl Show InChI InChI=1S/C20H21Cl2N3/c1-3-17(12-5-6-12)25-18(4-2)24-19-15(9-10-23-20(19)25)14-8-7-13(21)11-16(14)22/h7-12,17H,3-6H2,1-2H3/t17-/m1/s1	PDB MMDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description In vitro binding affinity to the CRF receptor in rat cortical homogenates				Bioorg Med Chem Lett 13: 125-8 (2003) BindingDB Entry DOI: 10.7270/Q2JM2CV9
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50237067 (CHEMBL429125 | N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)...) Show SMILES COc1cc(CN(C)C)ccc1OCC(=O)Nc1cc(nc(n1)-c1ccc(C)o1)-n1nc(C)cc1C Show InChI InChI=1S/C26H30N6O4/c1-16-11-17(2)32(30-16)24-13-23(28-26(29-24)21-9-7-18(3)36-21)27-25(33)15-35-20-10-8-19(14-31(4)5)12-22(20)34-6/h7-13H,14-15H2,1-6H3,(H,27,28,29,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells				Bioorg Med Chem Lett 18: 1778-83 (2008) Article DOI: 10.1016/j.bmcl.2008.02.032 BindingDB Entry DOI: 10.7270/Q2VD6Z62
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM26236 (CHEMBL487569 | N-[6-(3,5-dimethoxyphenyl)-2-(3,5-d...) Show SMILES COc1cc(OC)cc(c1)-c1cc(NC(C)=O)nc(n1)-n1nc(C)cc1C Show InChI InChI=1S/C19H21N5O3/c1-11-6-12(2)24(23-11)19-21-17(10-18(22-19)20-13(3)25)14-7-15(26-4)9-16(8-14)27-5/h6-10H,1-5H3,(H,20,21,22,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells				Bioorg Med Chem Lett 18: 5402-5 (2008) Article DOI: 10.1016/j.bmcl.2008.09.048 BindingDB Entry DOI: 10.7270/Q28K78ZG
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11400 (2-Ethyl-3-[(4-morpholinyl)methyl]-2H-thieno[3,2-e]...) Show SMILES CCN1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O |c:11| Show InChI InChI=1S/C13H19N3O5S3/c1-2-16-11(9-15-3-5-21-6-4-15)7-10-8-12(23(14,17)18)22-13(10)24(16,19)20/h7-8H,2-6,9H2,1H3,(H2,14,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.210	-57.5	n/a	n/a	n/a	n/a	n/a	7.4	37
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11426 (2-Methyl-3-(4-morpholinylmethyl)-2H-thieno[2,3-e]-...) Show SMILES CN1C(CN2CCOCC2)=Cc2sc(cc2S1(=O)=O)S(N)(=O)=O |c:10| Show InChI InChI=1S/C12H17N3O5S3/c1-14-9(8-15-2-4-20-5-3-15)6-10-11(23(14,18)19)7-12(21-10)22(13,16)17/h6-7H,2-5,8H2,1H3,(H2,13,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11415 (2-(2-Methoxyethyl)-3-[[bis(2-methoxyethyl)amino]me...) Show SMILES COCCN(CCOC)CC1=Cc2cc(sc2S(=O)(=O)N1CCOC)S(N)(=O)=O |t:10| Show InChI InChI=1S/C16H27N3O7S3/c1-24-7-4-18(5-8-25-2)12-14-10-13-11-15(28(17,20)21)27-16(13)29(22,23)19(14)6-9-26-3/h10-11H,4-9,12H2,1-3H3,(H2,17,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11401 (2-Ethyl-3-[[bis(2-methoxyethyl)amino]methyl]-2H-th...) Show SMILES CCN1C(CN(CCOC)CCOC)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O |c:13| Show InChI InChI=1S/C15H25N3O6S3/c1-4-18-13(11-17(5-7-23-2)6-8-24-3)9-12-10-14(26(16,19)20)25-15(12)27(18,21)22/h9-10H,4-8,11H2,1-3H3,(H2,16,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.210	-57.5	n/a	n/a	n/a	n/a	n/a	7.4	37
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair				3D Structure (docked)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50108018 (7-(3-(4-aminophenyl)propyl)-2-(furan-2-yl)-7H-pyra...) Show SMILES Nc1ccc(CCCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)cc1 Show InChI InChI=1S/C19H18N8O/c20-13-7-5-12(6-8-13)3-1-9-26-17-14(11-22-26)18-23-16(15-4-2-10-28-15)25-27(18)19(21)24-17/h2,4-8,10-11H,1,3,9,20H2,(H2,21,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NIDDK Curated by ChEMBL					Assay Description Binding affinity against WT human adenosine A2A receptor expressed in CHO cells using [3H]- ZM-241385				J Med Chem 46: 4847-59 (2003) Article DOI: 10.1021/jm0300431 BindingDB Entry DOI: 10.7270/Q24M9584
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11414 (2-(2-Methoxyethyl)-3-[(4-morpholinyl)methyl]-2H-th...) Show SMILES COCCN1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O |c:13| Show InChI InChI=1S/C14H21N3O6S3/c1-22-5-4-17-12(10-16-2-6-23-7-3-16)8-11-9-13(25(15,18)19)24-14(11)26(17,20)21/h8-9H,2-7,10H2,1H3,(H2,15,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11403 (2-[(2E)-4-(morpholin-4-yl)but-2-en-1-yl]-1,1-dioxo...) Show SMILES NS(=O)(=O)c1cc2C=CN(C\C=C\CN3CCOCC3)S(=O)(=O)c2s1 |c:7| Show InChI InChI=1S/C14H19N3O5S3/c15-24(18,19)13-11-12-3-6-17(25(20,21)14(12)23-13)5-2-1-4-16-7-9-22-10-8-16/h1-3,6,11H,4-5,7-10H2,(H2,15,18,19)/b2-1+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.240	-57.1	n/a	n/a	n/a	n/a	n/a	7.4	37
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11395 (2-[2-(4-acetylpiperazin-1-yl)ethyl]-1,1-dioxo-2H-1...) Show SMILES CC(=O)N1CCN(CCN2C=Cc3cc(sc3S2(=O)=O)S(N)(=O)=O)CC1 |c:10| Show InChI InChI=1S/C14H20N4O5S3/c1-11(19)17-7-4-16(5-8-17)6-9-18-3-2-12-10-13(25(15,20)21)24-14(12)26(18,22)23/h2-3,10H,4-9H2,1H3,(H2,15,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.25	-57.0	n/a	n/a	n/a	n/a	n/a	7.4	37
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11416 (2-(3-Methoxypropyl)-3-[(4-morpholinyl)methyl]-2H-t...) Show SMILES COCCCN1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O |c:14| Show InChI InChI=1S/C15H23N3O6S3/c1-23-6-2-3-18-13(11-17-4-7-24-8-5-17)9-12-10-14(26(16,19)20)25-15(12)27(18,21)22/h9-10H,2-8,11H2,1H3,(H2,16,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11397 (2-Methyl-3-(4-morpholinylmethyl)-2H-thieno[3,2-e]-...) Show SMILES CN1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O |c:10| Show InChI InChI=1S/C12H17N3O5S3/c1-14-10(8-15-2-4-20-5-3-15)6-9-7-11(22(13,16)17)21-12(9)23(14,18)19/h6-7H,2-5,8H2,1H3,(H2,13,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.260	-56.9	n/a	n/a	n/a	n/a	n/a	7.4	37
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair				3D Structure (docked)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM26250 (N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[6-(pyrrolid...) Show SMILES CC(=O)Nc1cc(nc(n1)-n1nc(C)cc1C)-c1cccc(n1)N1CCCC1 Show InChI InChI=1S/C20H23N7O/c1-13-11-14(2)27(25-13)20-23-17(12-18(24-20)21-15(3)28)16-7-6-8-19(22-16)26-9-4-5-10-26/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,21,23,24,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.260	-54.2	n/a	n/a	n/a	n/a	n/a	7.4	22
Neurocrine Bioscience					Assay Description The membranes prepared from HEK cells transfected with adenosine receptors were used in binding assays. Nonspecific binding was determined in the pre...				J Med Chem 51: 7099-7110 (2008) Article DOI: 10.1021/jm800851u BindingDB Entry DOI: 10.7270/Q20R9MQG
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11417 (2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...) Show SMILES COCCCN1C(CNC2CC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O |c:12| Show InChI InChI=1S/C14H21N3O5S3/c1-22-6-2-5-17-12(9-16-11-3-4-11)7-10-8-13(24(15,18)19)23-14(10)25(17,20)21/h7-8,11,16H,2-6,9H2,1H3,(H2,15,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11406 (2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-di...) Show SMILES CCCN1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O |c:12| Show InChI InChI=1S/C14H21N3O5S3/c1-2-3-17-12(10-16-4-6-22-7-5-16)8-11-9-13(24(15,18)19)23-14(11)25(17,20)21/h8-9H,2-7,10H2,1H3,(H2,15,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11412 (2-(cyclopropylmethyl)-3-(morpholin-4-ylmethyl)-1,1...) Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(CC3CC3)S(=O)(=O)c2s1 |t:7| Show InChI InChI=1S/C15H21N3O5S3/c16-25(19,20)14-8-12-7-13(10-17-3-5-23-6-4-17)18(9-11-1-2-11)26(21,22)15(12)24-14/h7-8,11H,1-6,9-10H2,(H2,16,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50237078 (CHEMBL256123 | N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)...) Show SMILES CCNCc1cccc(OCC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)c1 Show InChI InChI=1S/C25H28N6O3/c1-5-26-14-19-7-6-8-20(12-19)33-15-24(32)27-22-13-23(31-17(3)11-16(2)30-31)29-25(28-22)21-10-9-18(4)34-21/h6-13,26H,5,14-15H2,1-4H3,(H,27,28,29,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Binding affinity at adenosine A2A receptor				Bioorg Med Chem Lett 18: 1778-83 (2008) Article DOI: 10.1016/j.bmcl.2008.02.032 BindingDB Entry DOI: 10.7270/Q2VD6Z62
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50237083 (CHEMBL256124 | N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)...) Show SMILES CCN(C)Cc1cccc(OCC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)c1 Show InChI InChI=1S/C26H30N6O3/c1-6-31(5)15-20-8-7-9-21(13-20)34-16-25(33)27-23-14-24(32-18(3)12-17(2)30-32)29-26(28-23)22-11-10-19(4)35-22/h7-14H,6,15-16H2,1-5H3,(H,27,28,29,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Binding affinity at adenosine A2A receptor				Bioorg Med Chem Lett 18: 1778-83 (2008) Article DOI: 10.1016/j.bmcl.2008.02.032 BindingDB Entry DOI: 10.7270/Q2VD6Z62
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50237082 (CHEMBL404863 | N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)...) Show SMILES CN(C)Cc1ccc(OCC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)cc1 Show InChI InChI=1S/C25H28N6O3/c1-16-12-17(2)31(29-16)23-13-22(27-25(28-23)21-11-6-18(3)34-21)26-24(32)15-33-20-9-7-19(8-10-20)14-30(4)5/h6-13H,14-15H2,1-5H3,(H,26,27,28,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells				Bioorg Med Chem Lett 18: 1778-83 (2008) Article DOI: 10.1016/j.bmcl.2008.02.032 BindingDB Entry DOI: 10.7270/Q2VD6Z62
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50237078 (CHEMBL256123 | N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)...) Show SMILES CCNCc1cccc(OCC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)c1 Show InChI InChI=1S/C25H28N6O3/c1-5-26-14-19-7-6-8-20(12-19)33-15-24(32)27-22-13-23(31-17(3)11-16(2)30-31)29-25(28-22)21-10-9-18(4)34-21/h6-13,26H,5,14-15H2,1-4H3,(H,27,28,29,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells				Bioorg Med Chem Lett 18: 1778-83 (2008) Article DOI: 10.1016/j.bmcl.2008.02.032 BindingDB Entry DOI: 10.7270/Q2VD6Z62
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50237083 (CHEMBL256124 | N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)...) Show SMILES CCN(C)Cc1cccc(OCC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)c1 Show InChI InChI=1S/C26H30N6O3/c1-6-31(5)15-20-8-7-9-21(13-20)34-16-25(33)27-23-14-24(32-18(3)12-17(2)30-32)29-26(28-23)22-11-10-19(4)35-22/h7-14H,6,15-16H2,1-5H3,(H,27,28,29,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells				Bioorg Med Chem Lett 18: 1778-83 (2008) Article DOI: 10.1016/j.bmcl.2008.02.032 BindingDB Entry DOI: 10.7270/Q2VD6Z62
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50237065 (2-(3-(aminomethyl)phenoxy)-N-(6-(3,5-dimethyl-1H-p...) Show SMILES Cc1cc(C)n(n1)-c1cc(NC(=O)COc2cccc(CN)c2)nc(n1)-c1ccc(C)o1 Show InChI InChI=1S/C23H24N6O3/c1-14-9-15(2)29(28-14)21-11-20(26-23(27-21)19-8-7-16(3)32-19)25-22(30)13-31-18-6-4-5-17(10-18)12-24/h4-11H,12-13,24H2,1-3H3,(H,25,26,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Binding affinity at adenosine A2A receptor				Bioorg Med Chem Lett 18: 1778-83 (2008) Article DOI: 10.1016/j.bmcl.2008.02.032 BindingDB Entry DOI: 10.7270/Q2VD6Z62
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50237075 (CHEMBL253317 | N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)...) Show SMILES COc1cc(OCC(=O)Nc2cc(nc(n2)-c2ccc(C)o2)-n2nc(C)cc2C)ccc1CN(C)C Show InChI InChI=1S/C26H30N6O4/c1-16-11-17(2)32(30-16)24-13-23(28-26(29-24)21-10-7-18(3)36-21)27-25(33)15-35-20-9-8-19(14-31(4)5)22(12-20)34-6/h7-13H,14-15H2,1-6H3,(H,27,28,29,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in HEK293 cells				Bioorg Med Chem Lett 18: 1778-83 (2008) Article DOI: 10.1016/j.bmcl.2008.02.032 BindingDB Entry DOI: 10.7270/Q2VD6Z62
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1 (Rattus norvegicus (Rat))	BDBM50001765 (8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]tri...) Show SMILES Cc1nnc2CN=C(c3ccccc3Cl)c3cc(Cl)ccc3-n12 |t:6| Show InChI InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid UniChem Patents Similars	Article PubMed	0.310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Inc. Curated by PDSP Ki Database									J Pharmacol Exp Ther 311: 537-46 (2004) Article DOI: 10.1124/jpet.104.071282 BindingDB Entry DOI: 10.7270/Q2VH5MD8
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11413 (2-Cyclohexyl-3-[(4-morpholinyl)methyl]-2H-thieno[3...) Show SMILES NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(C3CCCCC3)S(=O)(=O)c2s1 |t:7| Show InChI InChI=1S/C17H25N3O5S3/c18-27(21,22)16-11-13-10-15(12-19-6-8-25-9-7-19)20(14-4-2-1-3-5-14)28(23,24)17(13)26-16/h10-11,14H,1-9,12H2,(H2,18,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11394 (2-[2-(4-Morpholinyl)ethyl]-2H-thieno[3,2-e]-1,2-th...) Show SMILES NS(=O)(=O)c1cc2C=CN(CCN3CCOCC3)S(=O)(=O)c2s1 |c:7| Show InChI InChI=1S/C12H17N3O5S3/c13-22(16,17)11-9-10-1-2-15(23(18,19)12(10)21-11)4-3-14-5-7-20-8-6-14/h1-2,9H,3-8H2,(H2,13,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.320	-56.4	n/a	n/a	n/a	n/a	n/a	7.4	37
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair				3D Structure (docked)
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50297310 ((-)-Dimethyl-{2-[3-((R)-1-pyridin-2-yl-ethyl)-benz...) Show SMILES C[C@H](c1c(CCN(C)C)oc2ccccc12)c1ccccn1 |r| Show InChI InChI=1S/C19H22N2O/c1-14(16-9-6-7-12-20-16)19-15-8-4-5-10-17(15)22-18(19)11-13-21(2)3/h4-10,12,14H,11,13H2,1-3H3/t14-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Neurocrine Biosciences Curated by ChEMBL					Assay Description Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells by liquid scintillation counting				J Med Chem 52: 5307-10 (2009) Article DOI: 10.1021/jm900933k BindingDB Entry DOI: 10.7270/Q2057G0S
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11409 (2-(1-Methylethyl)-3-[(4-morpholinyl)methyl]-2H-thi...) Show SMILES CC(C)N1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O |c:12| Show InChI InChI=1S/C14H21N3O5S3/c1-10(2)17-12(9-16-3-5-22-6-4-16)7-11-8-13(24(15,18)19)23-14(11)25(17,20)21/h7-8,10H,3-6,9H2,1-2H3,(H2,15,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM11405 (2-Ethyl-3-[[bis(2-hydroxyethyl)amino]methyl]-2H-th...) Show SMILES CCN1C(CN(CCO)CCO)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O |c:11| Show InChI InChI=1S/C13H21N3O6S3/c1-2-16-11(9-15(3-5-17)4-6-18)7-10-8-12(24(14,19)20)23-13(10)25(16,21)22/h7-8,17-18H,2-6,9H2,1H3,(H2,14,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Alcon Research, Ltd.					Assay Description Inhibitor binding to CA II was determined using a fluorescence competition assay. Displacement of dansylamide and binding of the inhibitor was determ...				Bioorg Med Chem 8: 957-75 (2000) Article DOI: 10.1016/s0968-0896(00)00026-2 BindingDB Entry DOI: 10.7270/Q23B5XC0
					More data for this Ligand-Target Pair

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