Compile Data Set for Download or QSAR

Found 372 hits with Last Name = 'torresan' and Initial = 'j'   

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))	BDBM50494022 (CHEMBL2443204) Show SMILES Cc1cc(C)nc(SCC(=O)c2ccc(c(Cl)c2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H14ClN3O3S2/c1-8-5-9(2)18-14(17-8)22-7-12(19)10-3-4-13(11(15)6-10)23(16,20)21/h3-6H,7H2,1-2H3,(H2,16,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydration assay				Bioorg Med Chem 21: 6937-47 (2013) Article DOI: 10.1016/j.bmc.2013.09.029 BindingDB Entry DOI: 10.7270/Q2S46VZ9
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50494017 (CHEMBL2443191) Show SMILES CCCc1cnc(SCC(=O)c2cccc(c2)S(N)(=O)=O)nc1 Show InChI InChI=1S/C15H17N3O3S2/c1-2-4-11-8-17-15(18-9-11)22-10-14(19)12-5-3-6-13(7-12)23(16,20)21/h3,5-9H,2,4,10H2,1H3,(H2,16,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	167	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydration assay				Bioorg Med Chem 21: 6937-47 (2013) Article DOI: 10.1016/j.bmc.2013.09.029 BindingDB Entry DOI: 10.7270/Q2S46VZ9
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50276570 (4-chloro-6-(5-(4-methoxyphenyl)-1,2,3-thiadiazol-4...) Show SMILES COc1ccc(cc1)-c1snnc1-c1cc(Cl)c(O)cc1O Show InChI InChI=1S/C15H11ClN2O3S/c1-21-9-4-2-8(3-5-9)15-14(17-18-22-15)10-6-11(16)13(20)7-12(10)19/h2-7,19-20H,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a
Fermentas UAB Curated by ChEMBL					Assay Description Binding affinity to human full length Histidine6-tagged Hsp90alpha expressed in Escherichia coli BL21 DE3 by ITC				Bioorg Med Chem Lett 19: 1089-92 (2009) Article DOI: 10.1016/j.bmcl.2009.01.003 BindingDB Entry DOI: 10.7270/Q27944KP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50276571 (4-(5-chloro-2,4-dihydroxyphenyl)-5-(4-ethoxyphenyl...) Show SMILES CCOc1ccc(cc1)-c1snnc1-c1cc(Cl)c(O)cc1O Show InChI InChI=1S/C16H13ClN2O3S/c1-2-22-10-5-3-9(4-6-10)16-15(18-19-23-16)11-7-12(17)14(21)8-13(11)20/h3-8,20-21H,2H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	6.30	n/a	n/a	n/a	n/a	n/a
Fermentas UAB Curated by ChEMBL					Assay Description Binding affinity to human full length Histidine6-tagged Hsp90alpha expressed in Escherichia coli BL21 DE3 by ITC				Bioorg Med Chem Lett 19: 1089-92 (2009) Article DOI: 10.1016/j.bmcl.2009.01.003 BindingDB Entry DOI: 10.7270/Q27944KP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50276572 (4-chloro-6-(5-p-tolyl-1,2,3-thiadiazol-4-yl)benzen...) Show SMILES Cc1ccc(cc1)-c1snnc1-c1cc(Cl)c(O)cc1O Show InChI InChI=1S/C15H11ClN2O2S/c1-8-2-4-9(5-3-8)15-14(17-18-21-15)10-6-11(16)13(20)7-12(10)19/h2-7,19-20H,1H3	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	n/a	17	n/a	n/a	n/a	n/a	n/a
Fermentas UAB Curated by ChEMBL					Assay Description Binding affinity to human full length Histidine6-tagged Hsp90alpha expressed in Escherichia coli BL21 DE3 by ITC				Bioorg Med Chem Lett 19: 1089-92 (2009) Article DOI: 10.1016/j.bmcl.2009.01.003 BindingDB Entry DOI: 10.7270/Q27944KP
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50276573 (4-chloro-6-(5-(3,4-dimethoxyphenyl)-1,2,3-thiadiaz...) Show SMILES COc1ccc(cc1OC)-c1snnc1-c1cc(Cl)c(O)cc1O Show InChI InChI=1S/C16H13ClN2O4S/c1-22-13-4-3-8(5-14(13)23-2)16-15(18-19-24-16)9-6-10(17)12(21)7-11(9)20/h3-7,20-21H,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a
Fermentas UAB Curated by ChEMBL					Assay Description Binding affinity to human full length Histidine6-tagged Hsp90alpha expressed in Escherichia coli BL21 DE3 by ITC				Bioorg Med Chem Lett 19: 1089-92 (2009) Article DOI: 10.1016/j.bmcl.2009.01.003 BindingDB Entry DOI: 10.7270/Q27944KP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50276627 (4-(5-(4-ethoxyphenyl)-1,2,3-thiadiazol-4-yl)-6-eth...) Show SMILES CCOc1ccc(cc1)-c1snnc1-c1cc(CC)c(O)cc1O Show InChI InChI=1S/C18H18N2O3S/c1-3-11-9-14(16(22)10-15(11)21)17-18(24-20-19-17)12-5-7-13(8-6-12)23-4-2/h5-10,21-22H,3-4H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a
Fermentas UAB Curated by ChEMBL					Assay Description Binding affinity to human full length Histidine6-tagged Hsp90alpha expressed in Escherichia coli BL21 DE3 by ITC				Bioorg Med Chem Lett 19: 1089-92 (2009) Article DOI: 10.1016/j.bmcl.2009.01.003 BindingDB Entry DOI: 10.7270/Q27944KP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50276628 (2,4-dichloro-6-(5-(4-methoxyphenyl)-1,2,3-thiadiaz...) Show SMILES COc1ccc(cc1)-c1snnc1-c1cc(Cl)c(O)c(Cl)c1O Show InChI InChI=1S/C15H10Cl2N2O3S/c1-22-8-4-2-7(3-5-8)15-12(18-19-23-15)9-6-10(16)14(21)11(17)13(9)20/h2-6,20-21H,1H3	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	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a
Fermentas UAB Curated by ChEMBL					Assay Description Binding affinity to human full length Histidine6-tagged Hsp90alpha expressed in Escherichia coli BL21 DE3 by ITC				Bioorg Med Chem Lett 19: 1089-92 (2009) Article DOI: 10.1016/j.bmcl.2009.01.003 BindingDB Entry DOI: 10.7270/Q27944KP
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50276629 (2-chloro-4-(5-(4-ethoxyphenyl)-1,2,3-thiadiazol-4-...) Show SMILES CCOc1ccc(cc1)-c1snnc1-c1cc(CC)c(O)c(Cl)c1O Show InChI InChI=1S/C18H17ClN2O3S/c1-3-10-9-13(17(23)14(19)16(10)22)15-18(25-21-20-15)11-5-7-12(8-6-11)24-4-2/h5-9,22-23H,3-4H2,1-2H3	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	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a
Fermentas UAB Curated by ChEMBL					Assay Description Binding affinity to human full length Histidine6-tagged Hsp90alpha expressed in Escherichia coli BL21 DE3 by ITC				Bioorg Med Chem Lett 19: 1089-92 (2009) Article DOI: 10.1016/j.bmcl.2009.01.003 BindingDB Entry DOI: 10.7270/Q27944KP
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329759 (4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesu...) Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329760 (4-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl)...) Show SMILES CSc1nc(Cl)c(C#N)c(Nc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C12H10ClN5O2S2/c1-21-12-17-10(13)9(6-14)11(18-12)16-7-2-4-8(5-3-7)22(15,19)20/h2-5H,1H3,(H2,15,19,20)(H,16,17,18)	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	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329761 (4-{[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl...) Show SMILES CSc1nc(Cl)c(C#N)c(NCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C13H12ClN5O2S2/c1-22-13-18-11(14)10(6-15)12(19-13)17-7-8-2-4-9(5-3-8)23(16,20)21/h2-5H,7H2,1H3,(H2,16,20,21)(H,17,18,19)	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	n/a	100	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329762 (4-{2-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-...) Show SMILES CSc1nc(Cl)c(C#N)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H14ClN5O2S2/c1-23-14-19-12(15)11(8-16)13(20-14)18-7-6-9-2-4-10(5-3-9)24(17,21)22/h2-5H,6-7H2,1H3,(H2,17,21,22)(H,18,19,20)	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	n/a	330	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329763 (4-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4-yl...) Show SMILES CSc1nc(Cl)c(C=O)c(Nc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C12H11ClN4O3S2/c1-21-12-16-10(13)9(6-18)11(17-12)15-7-2-4-8(5-3-7)22(14,19)20/h2-6H,1H3,(H2,14,19,20)(H,15,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329764 (4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin...) Show SMILES CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329765 (4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...) Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19)	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	n/a	100	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329766 (4-[N-(6-Benzylamino-5-nitro-4-yl)amino]benzenesulf...) Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C17H16N6O4S/c18-28(26,27)14-8-6-13(7-9-14)22-17-15(23(24)25)16(20-11-21-17)19-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,18,26,27)(H2,19,20,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329767 (4-({[6-(benzylamino)-5-nitropyrimidin-4-yl]amino}m...) Show SMILES NS(=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C18H18N6O4S/c19-29(27,28)15-8-6-14(7-9-15)11-21-18-16(24(25)26)17(22-12-23-18)20-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,19,27,28)(H2,20,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329768 (4-{2-[N-(6-Benzylamino-5-nitropyrimidin-4-yl)amino...) Show SMILES NS(=O)(=O)c1ccc(CCNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C19H20N6O4S/c20-30(28,29)16-8-6-14(7-9-16)10-11-21-18-17(25(26)27)19(24-13-23-18)22-12-15-4-2-1-3-5-15/h1-9,13H,10-12H2,(H2,20,28,29)(H2,21,22,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	630	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329769 (4-[N-(6-Benzylamino-5-cyano-2-methylthiopyrimidin-...) Show SMILES CSc1nc(NCc2ccccc2)c(C#N)c(Nc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C19H18N6O2S2/c1-28-19-24-17(22-12-13-5-3-2-4-6-13)16(11-20)18(25-19)23-14-7-9-15(10-8-14)29(21,26)27/h2-10H,12H2,1H3,(H2,21,26,27)(H2,22,23,24,25)	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	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329770 (4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...) Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329771 (4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...) Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	67	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329772 (4-{[(5-Nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino...) Show SMILES NS(=O)(=O)c1ccc(CNc2nc[nH]c(=O)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C11H11N5O5S/c12-22(20,21)8-3-1-7(2-4-8)5-13-10-9(16(18)19)11(17)15-6-14-10/h1-4,6H,5H2,(H2,12,20,21)(H2,13,14,15,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (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 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	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50044311 (CHEMBL67511 | TRIFLUOROMETHANE SULFONAMIDE | Trifl...) Show SMILES NS(=O)(=O)C(F)(F)F Show InChI InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329759 (4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesu...) Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329760 (4-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl)...) Show SMILES CSc1nc(Cl)c(C#N)c(Nc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C12H10ClN5O2S2/c1-21-12-17-10(13)9(6-14)11(18-12)16-7-2-4-8(5-3-7)22(15,19)20/h2-5H,1H3,(H2,15,19,20)(H,16,17,18)	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	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329763 (4-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4-yl...) Show SMILES CSc1nc(Cl)c(C=O)c(Nc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C12H11ClN4O3S2/c1-21-12-16-10(13)9(6-18)11(17-12)15-7-2-4-8(5-3-7)22(14,19)20/h2-6H,1H3,(H2,14,19,20)(H,15,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329764 (4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin...) Show SMILES CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	83	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329765 (4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...) Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19)	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	n/a	480	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329770 (4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...) Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50329771 (4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...) Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (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 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	n/a	780	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 1 by isothermal titration calorimetry assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50329759 (4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesu...) Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	n/a	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50329760 (4-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl)...) Show SMILES CSc1nc(Cl)c(C#N)c(Nc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C12H10ClN5O2S2/c1-21-12-17-10(13)9(6-14)11(18-12)16-7-2-4-8(5-3-7)22(15,19)20/h2-5H,1H3,(H2,15,19,20)(H,16,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50329761 (4-{[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-yl...) Show SMILES CSc1nc(Cl)c(C#N)c(NCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C13H12ClN5O2S2/c1-22-13-18-11(14)10(6-15)12(19-13)17-7-8-2-4-9(5-3-8)23(16,20)21/h2-5H,7H2,1H3,(H2,16,20,21)(H,17,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50329762 (4-{2-[N-(6-Chloro-5-cyano-2-methylthiopyrimidin-4-...) Show SMILES CSc1nc(Cl)c(C#N)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H14ClN5O2S2/c1-23-14-19-12(15)11(8-16)13(20-14)18-7-6-9-2-4-10(5-3-9)24(17,21)22/h2-5H,6-7H2,1H3,(H2,17,21,22)(H,18,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	420	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50329763 (4-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4-yl...) Show SMILES CSc1nc(Cl)c(C=O)c(Nc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C12H11ClN4O3S2/c1-21-12-16-10(13)9(6-18)11(17-12)15-7-2-4-8(5-3-7)22(14,19)20/h2-6H,1H3,(H2,14,19,20)(H,15,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50329764 (4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin...) Show SMILES CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50329765 (4-{2-[N-(6-Chloro-5-formyl-2-methylthiopyrimidin-4...) Show SMILES CSc1nc(Cl)c(C=O)c(NCCc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C14H15ClN4O3S2/c1-23-14-18-12(15)11(8-20)13(19-14)17-7-6-9-2-4-10(5-3-9)24(16,21)22/h2-5,8H,6-7H2,1H3,(H2,16,21,22)(H,17,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50329766 (4-[N-(6-Benzylamino-5-nitro-4-yl)amino]benzenesulf...) Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C17H16N6O4S/c18-28(26,27)14-8-6-13(7-9-14)22-17-15(23(24)25)16(20-11-21-17)19-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,18,26,27)(H2,19,20,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50329767 (4-({[6-(benzylamino)-5-nitropyrimidin-4-yl]amino}m...) Show SMILES NS(=O)(=O)c1ccc(CNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C18H18N6O4S/c19-29(27,28)15-8-6-14(7-9-15)11-21-18-16(24(25)26)17(22-12-23-18)20-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,19,27,28)(H2,20,21,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50329768 (4-{2-[N-(6-Benzylamino-5-nitropyrimidin-4-yl)amino...) Show SMILES NS(=O)(=O)c1ccc(CCNc2ncnc(NCc3ccccc3)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C19H20N6O4S/c20-30(28,29)16-8-6-14(7-9-16)10-11-21-18-17(25(26)27)19(24-13-23-18)22-12-15-4-2-1-3-5-15/h1-9,13H,10-12H2,(H2,20,28,29)(H2,21,22,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50329769 (4-[N-(6-Benzylamino-5-cyano-2-methylthiopyrimidin-...) Show SMILES CSc1nc(NCc2ccccc2)c(C#N)c(Nc2ccc(cc2)S(N)(=O)=O)n1 Show InChI InChI=1S/C19H18N6O2S2/c1-28-19-24-17(22-12-13-5-3-2-4-6-13)16(11-20)18(25-19)23-14-7-9-15(10-8-14)29(21,26)27/h2-10H,12H2,1H3,(H2,21,26,27)(H2,22,23,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50329770 (4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}...) Show SMILES COc1ncnc(NCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50329771 (4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl...) Show SMILES COc1ncnc(NCCc2ccc(cc2)S(N)(=O)=O)c1[N+]([O-])=O Show InChI InChI=1S/C13H15N5O5S/c1-23-13-11(18(19)20)12(16-8-17-13)15-7-6-9-2-4-10(5-3-9)24(14,21)22/h2-5,8H,6-7H2,1H3,(H2,14,21,22)(H,15,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50329772 (4-{[(5-Nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino...) Show SMILES NS(=O)(=O)c1ccc(CNc2nc[nH]c(=O)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C11H11N5O5S/c12-22(20,21)8-3-1-7(2-4-8)5-13-10-9(16(18)19)11(17)15-6-14-10/h1-4,6H,5H2,(H2,12,20,21)(H2,13,14,15,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (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 MMDB PDB Article PubMed	n/a	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50044311 (CHEMBL67511 | TRIFLUOROMETHANE SULFONAMIDE | Trifl...) Show SMILES NS(=O)(=O)C(F)(F)F Show InChI InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents	MMDB Article PubMed	n/a	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50329759 (4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesu...) Show SMILES NS(=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1 Show InChI InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	n/a	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a
Vilnius University Curated by ChEMBL					Assay Description Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titration calorimetry assay				Bioorg Med Chem 18: 7413-21 (2010) Article DOI: 10.1016/j.bmc.2010.09.011 BindingDB Entry DOI: 10.7270/Q2TB1734
					More data for this Ligand-Target Pair				3D Structure (crystal)

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