Compile Data Set for Download or QSAR

Found 1349 hits with Last Name = 'verma' 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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202775 (8-(furan-2-yl)-3-(2-(4-(4-methoxyphenyl)piperazin-...) Show SMILES COc1ccc(cc1)N1CCN(CCn2cnc3c2nc(N)n2nc(nc32)-c2ccco2)CC1 Show InChI InChI=1S/C23H25N9O2/c1-33-17-6-4-16(5-7-17)30-11-8-29(9-12-30)10-13-31-15-25-19-21(31)27-23(24)32-22(19)26-20(28-32)18-3-2-14-34-18/h2-7,14-15H,8-13H2,1H3,(H2,24,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202777 (3-(2-(4-(4-chloro-2-fluorophenyl)piperazin-1-yl)et...) Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(Cl)cc3F)cnc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C22H21ClFN9O/c23-14-3-4-16(15(24)12-14)31-8-5-30(6-9-31)7-10-32-13-26-18-20(32)28-22(25)33-21(18)27-19(29-33)17-2-1-11-34-17/h1-4,11-13H,5-10H2,(H2,25,28)	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
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202788 (3-(2-(4-(3-chlorophenyl)piperazin-1-yl)ethyl)-8-(f...) Show SMILES Nc1nc2n(CCN3CCN(CC3)c3cccc(Cl)c3)cnc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C22H22ClN9O/c23-15-3-1-4-16(13-15)30-9-6-29(7-10-30)8-11-31-14-25-18-20(31)27-22(24)32-21(18)26-19(28-32)17-5-2-12-33-17/h1-5,12-14H,6-11H2,(H2,24,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202771 (8-(furan-2-yl)-3-(2-(4-(4-(2-methoxyethoxy)-2-(tri...) Show SMILES COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(nc43)-c3ccco3)CC2)c(c1)C(F)(F)F Show InChI InChI=1S/C26H28F3N9O3/c1-39-13-14-40-17-4-5-19(18(15-17)26(27,28)29)36-9-6-35(7-10-36)8-11-37-16-31-21-23(37)33-25(30)38-24(21)32-22(34-38)20-3-2-12-41-20/h2-5,12,15-16H,6-11,13-14H2,1H3,(H2,30,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	0.470	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Scios Nova Inc. Curated by ChEMBL					Assay Description In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes by [3H]-sulpiride displacement.				J Med Chem 36: 3073-6 (1993) BindingDB Entry DOI: 10.7270/Q2RF5T2N
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	0.470	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Scios Nova Inc. Curated by ChEMBL					Assay Description Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride				J Med Chem 36: 1488-95 (1993) BindingDB Entry DOI: 10.7270/Q2KD1X0K
					More data for this Ligand-Target Pair
Serotonin 2 (5-HT2) receptor (RAT-Rattus norvegicus (Rat)-Rattus norvegicus (rat...)	BDBM50001775 ((ritanserin)6-(2-{4-[Bis-(4-fluoro-phenyl)-methyle...) Show SMILES [#6]-c1nc2sccn2c(=O)c1-[#6]-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6](\c1ccc(F)cc1)-c1ccc(F)cc1 Show InChI InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PubMed	0.610	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Scios Nova Inc. Curated by ChEMBL					Assay Description In vitro binding affinity towards 5-hydroxytryptamine 2 receptor in rat striatal membranes by [3H]ketanserin displacement.				J Med Chem 36: 3073-6 (1993) BindingDB Entry DOI: 10.7270/Q2RF5T2N
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202779 (3-(2-(4-(2,4-difluorophenyl)piperazin-1-yl)ethyl)-...) Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(F)cc3F)cnc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C22H21F2N9O/c23-14-3-4-16(15(24)12-14)31-8-5-30(6-9-31)7-10-32-13-26-18-20(32)28-22(25)33-21(18)27-19(29-33)17-2-1-11-34-17/h1-4,11-13H,5-10H2,(H2,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202790 (8-(furan-2-yl)-3-(2-(4-(4-(2-methoxyethoxy)phenyl)...) Show SMILES COCCOc1ccc(cc1)C1CCN(CCn2cnc3c2nc(N)n2nc(nc32)-c2ccco2)CC1 Show InChI InChI=1S/C26H30N8O3/c1-35-15-16-36-20-6-4-18(5-7-20)19-8-10-32(11-9-19)12-13-33-17-28-22-24(33)30-26(27)34-25(22)29-23(31-34)21-3-2-14-37-21/h2-7,14,17,19H,8-13,15-16H2,1H3,(H2,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50036649 ((7R,10S)-1-(6-fluorobenzo[d]isoxazol-3-yl)-4-[5-fl...) Show SMILES Fc1ccc2c(CCCCN3C4CCC3c3c(C4)[nH]c4ccc(F)cc34)noc2c1 |TLB:9:10:15.16.17:13.12,THB:25:15:10:13.12,18:16:10:13.12| Show InChI InChI=1S/C24H23F2N3O/c25-14-5-8-19-18(11-14)24-21(27-19)13-16-6-9-22(24)29(16)10-2-1-3-20-17-7-4-15(26)12-23(17)30-28-20/h4-5,7-8,11-12,16,22,27H,1-3,6,9-10,13H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.710	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Scios Nova Inc. Curated by ChEMBL					Assay Description In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes by [3H]-sulpiride displacement.				J Med Chem 36: 3073-6 (1993) BindingDB Entry DOI: 10.7270/Q2RF5T2N
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50036649 ((7R,10S)-1-(6-fluorobenzo[d]isoxazol-3-yl)-4-[5-fl...) Show SMILES Fc1ccc2c(CCCCN3C4CCC3c3c(C4)[nH]c4ccc(F)cc34)noc2c1 |TLB:9:10:15.16.17:13.12,THB:25:15:10:13.12,18:16:10:13.12| Show InChI InChI=1S/C24H23F2N3O/c25-14-5-8-19-18(11-14)24-21(27-19)13-16-6-9-22(24)29(16)10-2-1-3-20-17-7-4-15(26)12-23(17)30-28-20/h4-5,7-8,11-12,16,22,27H,1-3,6,9-10,13H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.710	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Scios Nova Inc. Curated by ChEMBL					Assay Description In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes by [3H]-sulpiride displacement.				J Med Chem 36: 3073-6 (1993) BindingDB Entry DOI: 10.7270/Q2RF5T2N
					More data for this Ligand-Target Pair
Serotonin 2 (5-HT2) receptor (RAT-Rattus norvegicus (Rat)-Rattus norvegicus (rat...)	BDBM50036648 ((7R,10S)-4-[5-fluoro-9,15-diazatetracyclo[10.2.1.0...) Show SMILES Fc1ccc(cc1)C(=O)CCCN1C2CCC1c1c(C2)[nH]c2ccc(F)cc12 |TLB:11:12:17.18.19:15.14,THB:27:17:12:15.14,20:18:12:15.14| Show InChI InChI=1S/C23H22F2N2O/c24-15-5-3-14(4-6-15)22(28)2-1-11-27-17-8-10-21(27)23-18-12-16(25)7-9-19(18)26-20(23)13-17/h3-7,9,12,17,21,26H,1-2,8,10-11,13H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Scios Nova Inc. Curated by ChEMBL					Assay Description In vitro binding affinity towards 5-hydroxytryptamine 2 receptor in rat striatal membranes by [3H]ketanserin displacement.				J Med Chem 36: 3073-6 (1993) BindingDB Entry DOI: 10.7270/Q2RF5T2N
					More data for this Ligand-Target Pair
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM10882 (6-ethoxy-1,3-benzothiazole-2-sulfonamide | CHEMBL1...) Show SMILES CCOc1ccc2nc(sc2c1)S(N)(=O)=O Show InChI InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay				Bioorg Med Chem 21: 5168-74 (2013) Article DOI: 10.1016/j.bmc.2013.06.035 BindingDB Entry DOI: 10.7270/Q2QV3QGV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM10882 (6-ethoxy-1,3-benzothiazole-2-sulfonamide | CHEMBL1...) Show SMILES CCOc1ccc2nc(sc2c1)S(N)(=O)=O Show InChI InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydr...				Bioorg Med Chem 21: 5973-82 (2013) Article DOI: 10.1016/j.bmc.2013.07.044 BindingDB Entry DOI: 10.7270/Q25Q5026
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202769 (3-(2-(4-(2-fluoro-4-(2-methoxyethoxy)phenyl)pipera...) Show SMILES COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(nc43)-c3ccco3)CC2)c(F)c1 Show InChI InChI=1S/C25H28FN9O3/c1-36-13-14-37-17-4-5-19(18(26)15-17)33-9-6-32(7-10-33)8-11-34-16-28-21-23(34)30-25(27)35-24(21)29-22(31-35)20-3-2-12-38-20/h2-5,12,15-16H,6-11,13-14H2,1H3,(H2,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A/2B/2C (Mus musculus (Mouse))	BDBM50001775 ((ritanserin)6-(2-{4-[Bis-(4-fluoro-phenyl)-methyle...) Show SMILES [#6]-c1nc2sccn2c(=O)c1-[#6]-[#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6](\c1ccc(F)cc1)-c1ccc(F)cc1 Show InChI InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PubMed	0.820	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Scios Nova Inc. Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 2 receptor from rat cortical synaptosomal membrane using radioligand [3H]ketanserin.				J Med Chem 36: 1488-95 (1993) BindingDB Entry DOI: 10.7270/Q2KD1X0K
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A/2B/2C (Mus musculus (Mouse))	BDBM50046475 (4-[9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadec...) Show SMILES Fc1ccc(cc1)C(=O)CCCN1C2CCC1c1c(C2)[nH]c2ccccc12 |TLB:11:12:17.18.19:15.14,THB:20:18:12:15.14,26:17:12:15.14| Show InChI InChI=1S/C23H23FN2O/c24-16-9-7-15(8-10-16)22(27)6-3-13-26-17-11-12-21(26)23-18-4-1-2-5-19(18)25-20(23)14-17/h1-2,4-5,7-10,17,21,25H,3,6,11-14H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.820	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Scios Nova Inc. Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 2 receptor from rat cortical synaptosomal membrane using radioligand [3H]ketanserin.				J Med Chem 36: 1488-95 (1993) BindingDB Entry DOI: 10.7270/Q2KD1X0K
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A/2B/2C (Mus musculus (Mouse))	BDBM50047457 (4-[9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca...) Show SMILES Fc1ccc(cc1)C(=O)CCCN1C2CCCC1c1c(C2)[nH]c2ccccc12 |TLB:11:12:18.19.20:16.14.15,THB:21:19:12:16.14.15,27:18:12:16.14.15| Show InChI InChI=1S/C24H25FN2O/c25-17-12-10-16(11-13-17)23(28)9-4-14-27-18-5-3-8-22(27)24-19-6-1-2-7-20(19)26-21(24)15-18/h1-2,6-7,10-13,18,22,26H,3-5,8-9,14-15H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.850	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Scios Nova Inc. Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 2 receptor from rat cortical synaptosomal membrane using radioligand [3H]ketanserin.				J Med Chem 36: 1488-95 (1993) BindingDB Entry DOI: 10.7270/Q2KD1X0K
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202773 (8-(furan-2-yl)-3-(2-(4-(4-(2-methoxyethoxy)phenyl)...) Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2cnc3c2nc(N)n2nc(nc32)-c2ccco2)CC1 Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-17-27-21-23(33)29-25(26)34-24(21)28-22(30-34)20-3-2-14-37-20/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM10887 (Sulfamate 7 | Topiramate (TPM) | US11535599, Examp...) Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r| Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/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	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydr...				Bioorg Med Chem 21: 5973-82 (2013) Article DOI: 10.1016/j.bmc.2013.07.044 BindingDB Entry DOI: 10.7270/Q25Q5026
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202783 (3-(2-(4-(5-chloropyridin-2-yl)piperazin-1-yl)ethyl...) Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(Cl)cn3)cnc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C21H21ClN10O/c22-14-3-4-16(24-12-14)30-8-5-29(6-9-30)7-10-31-13-25-17-19(31)27-21(23)32-20(17)26-18(28-32)15-2-1-11-33-15/h1-4,11-13H,5-10H2,(H2,23,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM10887 (Sulfamate 7 | Topiramate (TPM) | US11535599, Examp...) Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r| Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/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	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay				Bioorg Med Chem 21: 5168-74 (2013) Article DOI: 10.1016/j.bmc.2013.06.035 BindingDB Entry DOI: 10.7270/Q2QV3QGV
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202766 (3-(2-(4-(4-fluorophenyl)piperidin-1-yl)ethyl)-8-(f...) Show SMILES Nc1nc2n(CCN3CCC(CC3)c3ccc(F)cc3)cnc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C23H23FN8O/c24-17-5-3-15(4-6-17)16-7-9-30(10-8-16)11-12-31-14-26-19-21(31)28-23(25)32-22(19)27-20(29-32)18-2-1-13-33-18/h1-6,13-14,16H,7-12H2,(H2,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202767 (8-(furan-2-yl)-3-(2-(4-(5-methylpyridin-2-yl)piper...) Show SMILES Cc1ccc(nc1)N1CCN(CCn2cnc3c2nc(N)n2nc(nc32)-c2ccco2)CC1 Show InChI InChI=1S/C22H24N10O/c1-15-4-5-17(24-13-15)30-9-6-29(7-10-30)8-11-31-14-25-18-20(31)27-22(23)32-21(18)26-19(28-32)16-3-2-12-33-16/h2-5,12-14H,6-11H2,1H3,(H2,23,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM50492936 (CHEMBL2414441) Show SMILES NS(=O)(=O)c1ccc(N2C(=O)c3c(C2=O)c(Cl)c(Cl)c(Cl)c3Cl)c(F)c1 Show InChI InChI=1S/C14H5Cl4FN2O4S/c15-9-7-8(10(16)12(18)11(9)17)14(23)21(13(7)22)6-2-1-4(3-5(6)19)26(20,24)25/h1-3H,(H2,20,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay				Bioorg Med Chem 21: 5168-74 (2013) Article DOI: 10.1016/j.bmc.2013.06.035 BindingDB Entry DOI: 10.7270/Q2QV3QGV
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50047436 (8-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-8-aza-bicyclo[...) Show SMILES Fc1ccc(cc1)C(=O)CCCN1C2CCC1CC(=O)C2 |THB:19:18:12:14.15| Show InChI InChI=1S/C17H20FNO2/c18-13-5-3-12(4-6-13)17(21)2-1-9-19-14-7-8-15(19)11-16(20)10-14/h3-6,14-15H,1-2,7-11H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Scios Nova Inc. Curated by ChEMBL					Assay Description Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride				J Med Chem 36: 1488-95 (1993) BindingDB Entry DOI: 10.7270/Q2KD1X0K
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202789 (3-(2-(4-(5-fluoropyrimidin-2-yl)piperazin-1-yl)eth...) Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ncc(F)cn3)cnc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C20H20FN11O/c21-13-10-23-20(24-11-13)30-6-3-29(4-7-30)5-8-31-12-25-15-17(31)27-19(22)32-18(15)26-16(28-32)14-2-1-9-33-14/h1-2,9-12H,3-8H2,(H2,22,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202772 (3-benzyl-8-(furan-2-yl)-3H-[1,2,4]triazolo[1,5-g]p...) Show SMILES Nc1nc2n(Cc3ccccc3)cnc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C17H13N7O/c18-17-21-15-13(19-10-23(15)9-11-5-2-1-3-6-11)16-20-14(22-24(16)17)12-7-4-8-25-12/h1-8,10H,9H2,(H2,18,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50495579 (CHEMBL3113924) Show SMILES NS(=O)(=O)c1ccccc1N1C(=O)c2cccc(c2C1=O)[N+]([O-])=O Show InChI InChI=1S/C14H9N3O6S/c15-24(22,23)11-7-2-1-5-9(11)16-13(18)8-4-3-6-10(17(20)21)12(8)14(16)19/h1-7H,(H2,15,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration assay				Bioorg Med Chem 22: 1586-95 (2014) Article DOI: 10.1016/j.bmc.2014.01.031 BindingDB Entry DOI: 10.7270/Q2F47S3J
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202765 (3-(2-chlorobenzyl)-8-(furan-2-yl)-3H-[1,2,4]triazo...) Show SMILES Nc1nc2n(Cc3ccccc3Cl)cnc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C17H12ClN7O/c18-11-5-2-1-4-10(11)8-24-9-20-13-15(24)22-17(19)25-16(13)21-14(23-25)12-6-3-7-26-12/h1-7,9H,8H2,(H2,19,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50036647 ((7R,10S)-5-[9,15-diazatetracyclo[10.2.1.02,10.03,8...) Show SMILES Fc1ccc(cc1)C(=O)CCCCN1C2CCC1c1c(C2)[nH]c2ccccc12 |TLB:12:13:18.19.20:16.15,THB:21:19:13:16.15,27:18:13:16.15| Show InChI InChI=1S/C24H25FN2O/c25-17-10-8-16(9-11-17)23(28)7-3-4-14-27-18-12-13-22(27)24-19-5-1-2-6-20(19)26-21(24)15-18/h1-2,5-6,8-11,18,22,26H,3-4,7,12-15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Scios Nova Inc. Curated by ChEMBL					Assay Description In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes by [3H]-sulpiride displacement.				J Med Chem 36: 3073-6 (1993) BindingDB Entry DOI: 10.7270/Q2RF5T2N
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202782 (8-(furan-2-yl)-3-(2-(4-(thiazol-2-yl)piperazin-1-y...) Show SMILES Nc1nc2n(CCN3CCN(CC3)c3nccs3)cnc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C19H20N10OS/c20-18-24-16-14(17-23-15(25-29(17)18)13-2-1-10-30-13)22-12-28(16)9-6-26-4-7-27(8-5-26)19-21-3-11-31-19/h1-3,10-12H,4-9H2,(H2,20,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202787 (8-(furan-2-yl)-3-(2-(4-phenylpiperazin-1-yl)ethyl)...) Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccccc3)cnc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C22H23N9O/c23-22-26-20-18(21-25-19(27-31(21)22)17-7-4-14-32-17)24-15-30(20)13-10-28-8-11-29(12-9-28)16-5-2-1-3-6-16/h1-7,14-15H,8-13H2,(H2,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A/2B/2C (Mus musculus (Mouse))	BDBM50036648 ((7R,10S)-4-[5-fluoro-9,15-diazatetracyclo[10.2.1.0...) Show SMILES Fc1ccc(cc1)C(=O)CCCN1C2CCC1c1c(C2)[nH]c2ccc(F)cc12 |TLB:11:12:17.18.19:15.14,THB:27:17:12:15.14,20:18:12:15.14| Show InChI InChI=1S/C23H22F2N2O/c24-15-5-3-14(4-6-15)22(28)2-1-11-27-17-8-10-21(27)23-18-12-16(25)7-9-19(18)26-20(23)13-17/h3-7,9,12,17,21,26H,1-2,8,10-11,13H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Scios Nova Inc. Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 2 receptor from rat cortical synaptosomal membrane using radioligand [3H]ketanserin.				J Med Chem 36: 1488-95 (1993) BindingDB Entry DOI: 10.7270/Q2KD1X0K
					More data for this Ligand-Target Pair
Serotonin 2 (5-HT2) receptor (RAT-Rattus norvegicus (Rat)-Rattus norvegicus (rat...)	BDBM50036650 ((7R,10S)-5-[5-fluoro-9,15-diazatetracyclo[10.2.1.0...) Show SMILES Fc1ccc(cc1)C(=O)CCCCN1C2CCC1c1c(C2)[nH]c2ccc(F)cc12 |TLB:12:13:18.19.20:16.15,THB:28:18:13:16.15,21:19:13:16.15| Show InChI InChI=1S/C24H24F2N2O/c25-16-6-4-15(5-7-16)23(29)3-1-2-12-28-18-9-11-22(28)24-19-13-17(26)8-10-20(19)27-21(24)14-18/h4-8,10,13,18,22,27H,1-3,9,11-12,14H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.87	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Scios Nova Inc. Curated by ChEMBL					Assay Description In vitro binding affinity towards 5-hydroxytryptamine 2 receptor in rat striatal membranes by [3H]ketanserin displacement.				J Med Chem 36: 3073-6 (1993) BindingDB Entry DOI: 10.7270/Q2RF5T2N
					More data for this Ligand-Target Pair
Serotonin 2 (5-HT2) receptor (RAT-Rattus norvegicus (Rat)-Rattus norvegicus (rat...)	BDBM50036648 ((7R,10S)-4-[5-fluoro-9,15-diazatetracyclo[10.2.1.0...) Show SMILES Fc1ccc(cc1)C(=O)CCCN1C2CCC1c1c(C2)[nH]c2ccc(F)cc12 |TLB:11:12:17.18.19:15.14,THB:27:17:12:15.14,20:18:12:15.14| Show InChI InChI=1S/C23H22F2N2O/c24-15-5-3-14(4-6-15)22(28)2-1-11-27-17-8-10-21(27)23-18-12-16(25)7-9-19(18)26-20(23)13-17/h3-7,9,12,17,21,26H,1-2,8,10-11,13H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.96	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Scios Nova Inc. Curated by ChEMBL					Assay Description In vitro binding affinity towards 5-hydroxytryptamine 2 receptor in rat striatal membranes by [3H]ketanserin displacement.				J Med Chem 36: 3073-6 (1993) BindingDB Entry DOI: 10.7270/Q2RF5T2N
					More data for this Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 1 (Homo sapiens (Human))	BDBM168281 (US9669031, 109 8-chloro-6-(pyrimidin-4-ylamino)spi...) Show SMILES Clc1cc(Nc2ccncn2)c(=O)n2c1C(=O)NC21CCCCC1 Show InChI InChI=1S/C16H16ClN5O2/c17-10-8-11(20-12-4-7-18-9-19-12)15(24)22-13(10)14(23)21-16(22)5-2-1-3-6-16/h4,7-9H,1-3,5-6H2,(H,21,23)(H,18,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00368 BindingDB Entry DOI: 10.7270/Q20C50T2
					More data for this Ligand-Target Pair
Serotonin 2 (5-HT2) receptor (RAT-Rattus norvegicus (Rat)-Rattus norvegicus (rat...)	BDBM50036648 ((7R,10S)-4-[5-fluoro-9,15-diazatetracyclo[10.2.1.0...) Show SMILES Fc1ccc(cc1)C(=O)CCCN1C2CCC1c1c(C2)[nH]c2ccc(F)cc12 |TLB:11:12:17.18.19:15.14,THB:27:17:12:15.14,20:18:12:15.14| Show InChI InChI=1S/C23H22F2N2O/c24-15-5-3-14(4-6-15)22(28)2-1-11-27-17-8-10-21(27)23-18-12-16(25)7-9-19(18)26-20(23)13-17/h3-7,9,12,17,21,26H,1-2,8,10-11,13H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Scios Nova Inc. Curated by ChEMBL					Assay Description In vitro binding affinity towards 5-hydroxytryptamine 2 receptor in rat striatal membranes by [3H]ketanserin displacement.				J Med Chem 36: 3073-6 (1993) BindingDB Entry DOI: 10.7270/Q2RF5T2N
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202768 (8-(3-fluorophenyl)-3-(2-(4-(4-(2-methoxyethoxy)phe...) Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2cnc3c2nc(N)n2nc(nc32)-c2cccc(F)c2)CC1 Show InChI InChI=1S/C27H30FN9O2/c1-38-15-16-39-22-7-5-21(6-8-22)35-12-9-34(10-13-35)11-14-36-18-30-23-25(36)32-27(29)37-26(23)31-24(33-37)19-3-2-4-20(28)17-19/h2-8,17-18H,9-16H2,1H3,(H2,29,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM50035674 (CHEMBL2377770) Show SMILES NS(=O)(=O)c1ccc(cc1)N1C(=O)c2c(C1=O)c(Cl)c(Cl)c(Cl)c2Cl Show InChI InChI=1S/C14H6Cl4N2O4S/c15-9-7-8(10(16)12(18)11(9)17)14(22)20(13(7)21)5-1-3-6(4-2-5)25(19,23)24/h1-4H,(H2,19,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay				Bioorg Med Chem 21: 5168-74 (2013) Article DOI: 10.1016/j.bmc.2013.06.035 BindingDB Entry DOI: 10.7270/Q2QV3QGV
					More data for this Ligand-Target Pair
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM50013792 (CHEBI:6822 | METHAZOLAMIDE | Neptazane) Show SMILES CC(=O)\N=c1\sc(nn1C)S(N)(=O)=O Show InChI InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Similars	Article PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay				Bioorg Med Chem 21: 5168-74 (2013) Article DOI: 10.1016/j.bmc.2013.06.035 BindingDB Entry DOI: 10.7270/Q2QV3QGV
					More data for this Ligand-Target Pair
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM50013792 (CHEBI:6822 | METHAZOLAMIDE | Neptazane) Show SMILES CC(=O)\N=c1\sc(nn1C)S(N)(=O)=O Show InChI InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Similars	Article PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydr...				Bioorg Med Chem 21: 5973-82 (2013) Article DOI: 10.1016/j.bmc.2013.07.044 BindingDB Entry DOI: 10.7270/Q25Q5026
					More data for this Ligand-Target Pair
Serotonin 2 (5-HT2) receptor (RAT-Rattus norvegicus (Rat)-Rattus norvegicus (rat...)	BDBM50036647 ((7R,10S)-5-[9,15-diazatetracyclo[10.2.1.02,10.03,8...) Show SMILES Fc1ccc(cc1)C(=O)CCCCN1C2CCC1c1c(C2)[nH]c2ccccc12 |TLB:12:13:18.19.20:16.15,THB:21:19:13:16.15,27:18:13:16.15| Show InChI InChI=1S/C24H25FN2O/c25-17-10-8-16(9-11-17)23(28)7-3-4-14-27-18-12-13-22(27)24-19-5-1-2-6-20(19)26-21(24)15-18/h1-2,5-6,8-11,18,22,26H,3-4,7,12-15H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Scios Nova Inc. Curated by ChEMBL					Assay Description In vitro binding affinity towards 5-hydroxytryptamine 2 receptor in rat striatal membranes by [3H]ketanserin displacement.				J Med Chem 36: 3073-6 (1993) BindingDB Entry DOI: 10.7270/Q2RF5T2N
					More data for this Ligand-Target Pair
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM50492940 (CHEMBL2414443) Show SMILES NS(=O)(=O)c1ccc(N2C(=O)c3c(C2=O)c(Cl)c(Cl)c(Cl)c3Cl)c(Br)c1 Show InChI InChI=1S/C14H5BrCl4N2O4S/c15-5-3-4(26(20,24)25)1-2-6(5)21-13(22)7-8(14(21)23)10(17)12(19)11(18)9(7)16/h1-3H,(H2,20,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay				Bioorg Med Chem 21: 5168-74 (2013) Article DOI: 10.1016/j.bmc.2013.06.035 BindingDB Entry DOI: 10.7270/Q2QV3QGV
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50492940 (CHEMBL2414443) Show SMILES NS(=O)(=O)c1ccc(N2C(=O)c3c(C2=O)c(Cl)c(Cl)c(Cl)c3Cl)c(Br)c1 Show InChI InChI=1S/C14H5BrCl4N2O4S/c15-5-3-4(26(20,24)25)1-2-6(5)21-13(22)7-8(14(21)23)10(17)12(19)11(18)9(7)16/h1-3H,(H2,20,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay				Bioorg Med Chem 21: 5168-74 (2013) Article DOI: 10.1016/j.bmc.2013.06.035 BindingDB Entry DOI: 10.7270/Q2QV3QGV
					More data for this Ligand-Target Pair
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM10880 (AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...) Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)	PDB MMDB 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	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydr...				Bioorg Med Chem 21: 5973-82 (2013) Article DOI: 10.1016/j.bmc.2013.07.044 BindingDB Entry DOI: 10.7270/Q25Q5026
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM10880 (AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...) Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)	PDB MMDB 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	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay				Bioorg Med Chem 21: 5168-74 (2013) Article DOI: 10.1016/j.bmc.2013.06.035 BindingDB Entry DOI: 10.7270/Q2QV3QGV
					More data for this Ligand-Target Pair				3D Structure (crystal)
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50036649 ((7R,10S)-1-(6-fluorobenzo[d]isoxazol-3-yl)-4-[5-fl...) Show SMILES Fc1ccc2c(CCCCN3C4CCC3c3c(C4)[nH]c4ccc(F)cc34)noc2c1 |TLB:9:10:15.16.17:13.12,THB:25:15:10:13.12,18:16:10:13.12| Show InChI InChI=1S/C24H23F2N3O/c25-14-5-8-19-18(11-14)24-21(27-19)13-16-6-9-22(24)29(16)10-2-1-3-20-17-7-4-15(26)12-23(17)30-28-20/h4-5,7-8,11-12,16,22,27H,1-3,6,9-10,13H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Scios Nova Inc. Curated by ChEMBL					Assay Description Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]-sulpiride				J Med Chem 36: 1488-95 (1993) BindingDB Entry DOI: 10.7270/Q2KD1X0K
					More data for this Ligand-Target Pair
Carbonic anhydrase 7 (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	Article PubMed	2.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins at room temperature followed by 72 hrs at 4 degC by stopped flow CO2 hydr...				Bioorg Med Chem 21: 5973-82 (2013) Article DOI: 10.1016/j.bmc.2013.07.044 BindingDB Entry DOI: 10.7270/Q25Q5026
					More data for this Ligand-Target Pair
Carbonic anhydrase 7 (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	Article PubMed	2.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Birla Institute of Technology Curated by ChEMBL					Assay Description Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay				Bioorg Med Chem 21: 5168-74 (2013) Article DOI: 10.1016/j.bmc.2013.06.035 BindingDB Entry DOI: 10.7270/Q2QV3QGV
					More data for this Ligand-Target Pair

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