Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 8267   

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))	BDBM238298 (1-(3-aminophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoy...) Show SMILES Nc1cccc(c1)-n1nc(C(=O)Nc2ccc(cc2)S(N)(=O)=O)c(C(=O)c2ccccc2)c1-c1ccccc1 Show InChI InChI=1S/C29H23N5O4S/c30-21-12-7-13-23(18-21)34-27(19-8-3-1-4-9-19)25(28(35)20-10-5-2-6-11-20)26(33-34)29(36)32-22-14-16-24(17-15-22)39(31,37)38/h1-18H,30H2,(H,32,36)(H2,31,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	55	-41.4	n/a	n/a	n/a	n/a	n/a	7.4	25
Dumlupinar University					Assay Description CA activity was assayed in inhibition studies by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion o...				J Enzyme Inhib Med Chem 28: 328-36 (2013) Article DOI: 10.3109/14756366.2011.651465 BindingDB Entry DOI: 10.7270/Q2V986ZJ
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM238299 (1-(3-azidophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoy...) Show SMILES NS(=O)(=O)c1ccc(NC(=O)c2nn(c(c2C(=O)c2ccccc2)-c2ccccc2)-c2cccc(c2)N=[N+]=[N-])cc1 Show InChI InChI=1S/C29H21N7O4S/c30-35-33-22-12-7-13-23(18-22)36-27(19-8-3-1-4-9-19)25(28(37)20-10-5-2-6-11-20)26(34-36)29(38)32-21-14-16-24(17-15-21)41(31,39)40/h1-18H,(H,32,38)(H2,31,39,40)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	64	-41.1	n/a	n/a	n/a	n/a	n/a	7.4	25
Dumlupinar University					Assay Description CA activity was assayed in inhibition studies by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion o...				J Enzyme Inhib Med Chem 28: 328-36 (2013) Article DOI: 10.3109/14756366.2011.651465 BindingDB Entry DOI: 10.7270/Q2V986ZJ
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM238298 (1-(3-aminophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoy...) Show SMILES Nc1cccc(c1)-n1nc(C(=O)Nc2ccc(cc2)S(N)(=O)=O)c(C(=O)c2ccccc2)c1-c1ccccc1 Show InChI InChI=1S/C29H23N5O4S/c30-21-12-7-13-23(18-21)34-27(19-8-3-1-4-9-19)25(28(35)20-10-5-2-6-11-20)26(33-34)29(36)32-22-14-16-24(17-15-22)39(31,37)38/h1-18H,30H2,(H,32,36)(H2,31,37,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	108	-39.8	n/a	n/a	n/a	n/a	n/a	7.4	25
Dumlupinar University					Assay Description CA activity was assayed in inhibition studies by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion o...				J Enzyme Inhib Med Chem 28: 328-36 (2013) Article DOI: 10.3109/14756366.2011.651465 BindingDB Entry DOI: 10.7270/Q2V986ZJ
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM238299 (1-(3-azidophenyl)-4-benzoyl-5-phenyl-N-(4-sulfamoy...) Show SMILES NS(=O)(=O)c1ccc(NC(=O)c2nn(c(c2C(=O)c2ccccc2)-c2ccccc2)-c2cccc(c2)N=[N+]=[N-])cc1 Show InChI InChI=1S/C29H21N7O4S/c30-35-33-22-12-7-13-23(18-22)36-27(19-8-3-1-4-9-19)25(28(37)20-10-5-2-6-11-20)26(34-36)29(38)32-21-14-16-24(17-15-21)41(31,39)40/h1-18H,(H,32,38)(H2,31,39,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	129	-39.3	n/a	n/a	n/a	n/a	n/a	7.4	25
Dumlupinar University					Assay Description CA activity was assayed in inhibition studies by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion o...				J Enzyme Inhib Med Chem 28: 328-36 (2013) Article DOI: 10.3109/14756366.2011.651465 BindingDB Entry DOI: 10.7270/Q2V986ZJ
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM238300 (4-benzoyl-1-(3-((2-hydroxy-4-oxopent-2-en-3-yl) di...) Show SMILES [#6]-[#6](=O)-[#6](=[#7]\[#7]-c1cccc(c1)-n1nc(-[#6](=O)-[#7]-c2ccc(cc2)S([#7])(=O)=O)c(-[#6](=O)-c2ccccc2)c1-c1ccccc1)\[#6](-[#6])=O Show InChI InChI=1S/C34H28N6O6S/c1-21(41)30(22(2)42)38-37-26-14-9-15-27(20-26)40-32(23-10-5-3-6-11-23)29(33(43)24-12-7-4-8-13-24)31(39-40)34(44)36-25-16-18-28(19-17-25)47(35,45)46/h3-20,37H,1-2H3,(H,36,44)(H2,35,45,46)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	160	-38.8	n/a	n/a	n/a	n/a	n/a	7.4	25
Dumlupinar University					Assay Description CA activity was assayed in inhibition studies by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion o...				J Enzyme Inhib Med Chem 28: 328-36 (2013) Article DOI: 10.3109/14756366.2011.651465 BindingDB Entry DOI: 10.7270/Q2V986ZJ
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM238302 (4-benzoyl-1-(3-((3-hydroxy-1-oxo-1-phenylbut-2-en-...) Show SMILES CC(=O)C(=N/Nc1cccc(c1)-n1nc(C(=O)Nc2ccc(cc2)S(N)(=O)=O)c(C(=O)c2ccccc2)c1-c1ccccc1)\C(=O)c1ccccc1 Show InChI InChI=1S/C39H30N6O6S/c1-25(46)34(38(48)28-16-9-4-10-17-28)43-42-30-18-11-19-31(24-30)45-36(26-12-5-2-6-13-26)33(37(47)27-14-7-3-8-15-27)35(44-45)39(49)41-29-20-22-32(23-21-29)52(40,50)51/h2-24,42H,1H3,(H,41,49)(H2,40,50,51)/b43-34+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	166	-38.7	n/a	n/a	n/a	n/a	n/a	7.4	25
Dumlupinar University					Assay Description CA activity was assayed in inhibition studies by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion o...				J Enzyme Inhib Med Chem 28: 328-36 (2013) Article DOI: 10.3109/14756366.2011.651465 BindingDB Entry DOI: 10.7270/Q2V986ZJ
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM238301 (4-benzoyl-1-(3-nitrophenyl)-5-phenyl-N-(4-sulfamoy...) Show SMILES NS(=O)(=O)c1ccc(NC(=O)c2nn(c(c2C(=O)c2ccccc2)-c2ccccc2)-c2cccc(c2)[N+]([O-])=O)cc1 Show InChI InChI=1S/C29H21N5O6S/c30-41(39,40)24-16-14-21(15-17-24)31-29(36)26-25(28(35)20-10-5-2-6-11-20)27(19-8-3-1-4-9-19)33(32-26)22-12-7-13-23(18-22)34(37)38/h1-18H,(H,31,36)(H2,30,39,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	215	-38.1	n/a	n/a	n/a	n/a	n/a	7.4	25
Dumlupinar University					Assay Description CA activity was assayed in inhibition studies by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion o...				J Enzyme Inhib Med Chem 28: 328-36 (2013) Article DOI: 10.3109/14756366.2011.651465 BindingDB Entry DOI: 10.7270/Q2V986ZJ
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM238301 (4-benzoyl-1-(3-nitrophenyl)-5-phenyl-N-(4-sulfamoy...) Show SMILES NS(=O)(=O)c1ccc(NC(=O)c2nn(c(c2C(=O)c2ccccc2)-c2ccccc2)-c2cccc(c2)[N+]([O-])=O)cc1 Show InChI InChI=1S/C29H21N5O6S/c30-41(39,40)24-16-14-21(15-17-24)31-29(36)26-25(28(35)20-10-5-2-6-11-20)27(19-8-3-1-4-9-19)33(32-26)22-12-7-13-23(18-22)34(37)38/h1-18H,(H,31,36)(H2,30,39,40)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	337	-36.9	n/a	n/a	n/a	n/a	n/a	7.4	25
Dumlupinar University					Assay Description CA activity was assayed in inhibition studies by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion o...				J Enzyme Inhib Med Chem 28: 328-36 (2013) Article DOI: 10.3109/14756366.2011.651465 BindingDB Entry DOI: 10.7270/Q2V986ZJ
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM238302 (4-benzoyl-1-(3-((3-hydroxy-1-oxo-1-phenylbut-2-en-...) Show SMILES CC(=O)C(=N/Nc1cccc(c1)-n1nc(C(=O)Nc2ccc(cc2)S(N)(=O)=O)c(C(=O)c2ccccc2)c1-c1ccccc1)\C(=O)c1ccccc1 Show InChI InChI=1S/C39H30N6O6S/c1-25(46)34(38(48)28-16-9-4-10-17-28)43-42-30-18-11-19-31(24-30)45-36(26-12-5-2-6-13-26)33(37(47)27-14-7-3-8-15-27)35(44-45)39(49)41-29-20-22-32(23-21-29)52(40,50)51/h2-24,42H,1H3,(H,41,49)(H2,40,50,51)/b43-34+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	521	-35.9	n/a	n/a	n/a	n/a	n/a	7.4	25
Dumlupinar University					Assay Description CA activity was assayed in inhibition studies by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion o...				J Enzyme Inhib Med Chem 28: 328-36 (2013) Article DOI: 10.3109/14756366.2011.651465 BindingDB Entry DOI: 10.7270/Q2V986ZJ
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM238300 (4-benzoyl-1-(3-((2-hydroxy-4-oxopent-2-en-3-yl) di...) Show SMILES [#6]-[#6](=O)-[#6](=[#7]\[#7]-c1cccc(c1)-n1nc(-[#6](=O)-[#7]-c2ccc(cc2)S([#7])(=O)=O)c(-[#6](=O)-c2ccccc2)c1-c1ccccc1)\[#6](-[#6])=O Show InChI InChI=1S/C34H28N6O6S/c1-21(41)30(22(2)42)38-37-26-14-9-15-27(20-26)40-32(23-10-5-3-6-11-23)29(33(43)24-12-7-4-8-13-24)31(39-40)34(44)36-25-16-18-28(19-17-25)47(35,45)46/h3-20,37H,1-2H3,(H,36,44)(H2,35,45,46)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	595	-35.5	n/a	n/a	n/a	n/a	n/a	7.4	25
Dumlupinar University					Assay Description CA activity was assayed in inhibition studies by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion o...				J Enzyme Inhib Med Chem 28: 328-36 (2013) Article DOI: 10.3109/14756366.2011.651465 BindingDB Entry DOI: 10.7270/Q2V986ZJ
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM238304 (4-benzoyl-1-(3-(2-(1,3-dioxo-1,3-diphenylpropan-2-...) Show SMILES [#7]S(=O)(=O)c1ccc(-[#7]-[#6](=O)-c2nn(c(c2-[#6](=O)-c2ccccc2)-c2ccccc2)-c2cccc(-[#7]\[#7]=[#6](\[#6](=O)-c3ccccc3)-[#6](=O)-c3ccccc3)c2)cc1 Show InChI InChI=1S/C44H32N6O6S/c45-57(55,56)36-26-24-33(25-27-36)46-44(54)38-37(41(51)30-16-7-2-8-17-30)40(29-14-5-1-6-15-29)50(49-38)35-23-13-22-34(28-35)47-48-39(42(52)31-18-9-3-10-19-31)43(53)32-20-11-4-12-21-32/h1-28,47H,(H,46,54)(H2,45,55,56)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.95E+3	-32.6	n/a	n/a	n/a	n/a	n/a	7.4	25
Dumlupinar University					Assay Description CA activity was assayed in inhibition studies by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion o...				J Enzyme Inhib Med Chem 28: 328-36 (2013) Article DOI: 10.3109/14756366.2011.651465 BindingDB Entry DOI: 10.7270/Q2V986ZJ
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM238303 (Ethyl-2-(2-(3-(4-benzoyl-5-phenyl-3-(4-sulfamoylph...) Show SMILES CCOC(=O)C(=N\Nc1cccc(c1)-n1nc(C(=O)Nc2ccc(cc2)S(N)(=O)=O)c(C(=O)c2ccccc2)c1-c1ccccc1)\C(=O)c1ccccc1 Show InChI InChI=1S/C40H32N6O7S/c1-2-53-40(50)35(38(48)28-17-10-5-11-18-28)44-43-30-19-12-20-31(25-30)46-36(26-13-6-3-7-14-26)33(37(47)27-15-8-4-9-16-27)34(45-46)39(49)42-29-21-23-32(24-22-29)54(41,51)52/h3-25,43H,2H2,1H3,(H,42,49)(H2,41,51,52)/b44-35+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.90E+3	-31.6	n/a	n/a	n/a	n/a	n/a	7.4	25
Dumlupinar University					Assay Description CA activity was assayed in inhibition studies by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion o...				J Enzyme Inhib Med Chem 28: 328-36 (2013) Article DOI: 10.3109/14756366.2011.651465 BindingDB Entry DOI: 10.7270/Q2V986ZJ
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM238304 (4-benzoyl-1-(3-(2-(1,3-dioxo-1,3-diphenylpropan-2-...) Show SMILES [#7]S(=O)(=O)c1ccc(-[#7]-[#6](=O)-c2nn(c(c2-[#6](=O)-c2ccccc2)-c2ccccc2)-c2cccc(-[#7]\[#7]=[#6](\[#6](=O)-c3ccccc3)-[#6](=O)-c3ccccc3)c2)cc1 Show InChI InChI=1S/C44H32N6O6S/c45-57(55,56)36-26-24-33(25-27-36)46-44(54)38-37(41(51)30-16-7-2-8-17-30)40(29-14-5-1-6-15-29)50(49-38)35-23-13-22-34(28-35)47-48-39(42(52)31-18-9-3-10-19-31)43(53)32-20-11-4-12-21-32/h1-28,47H,(H,46,54)(H2,45,55,56)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.10E+3	-30.7	n/a	n/a	n/a	n/a	n/a	7.4	25
Dumlupinar University					Assay Description CA activity was assayed in inhibition studies by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion o...				J Enzyme Inhib Med Chem 28: 328-36 (2013) Article DOI: 10.3109/14756366.2011.651465 BindingDB Entry DOI: 10.7270/Q2V986ZJ
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM238303 (Ethyl-2-(2-(3-(4-benzoyl-5-phenyl-3-(4-sulfamoylph...) Show SMILES CCOC(=O)C(=N\Nc1cccc(c1)-n1nc(C(=O)Nc2ccc(cc2)S(N)(=O)=O)c(C(=O)c2ccccc2)c1-c1ccccc1)\C(=O)c1ccccc1 Show InChI InChI=1S/C40H32N6O7S/c1-2-53-40(50)35(38(48)28-17-10-5-11-18-28)44-43-30-19-12-20-31(25-30)46-36(26-13-6-3-7-14-26)33(37(47)27-15-8-4-9-16-27)34(45-46)39(49)42-29-21-23-32(24-22-29)54(41,51)52/h3-25,43H,2H2,1H3,(H,42,49)(H2,41,51,52)/b44-35+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.24E+3	-29.0	n/a	n/a	n/a	n/a	n/a	7.4	25
Dumlupinar University					Assay Description CA activity was assayed in inhibition studies by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion o...				J Enzyme Inhib Med Chem 28: 328-36 (2013) Article DOI: 10.3109/14756366.2011.651465 BindingDB Entry DOI: 10.7270/Q2V986ZJ
					More data for this Ligand-Target Pair