Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 6793   

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 (Bos taurus)	BDBM152666 Show SMILES Brc1cccc(NC(=S)Nc2ccc(cc2)C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)c1 Show InChI InChI=1S/C30H21Br3N4S/c31-18-2-1-3-22(12-18)37-30(38)36-21-8-4-17(5-9-21)29(25-15-34-27-10-6-19(32)13-23(25)27)26-16-35-28-11-7-20(33)14-24(26)28/h1-16,29,34-35H,(H2,36,37,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.01E+4	n/a	n/a	n/a	n/a	7.2	n/a
Universiti Teknologi MARA (UiTM)					Assay Description This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...				Bioorg Chem 62: 83-93 (2015) Article DOI: 10.1016/j.bioorg.2015.08.001 BindingDB Entry DOI: 10.7270/Q2R2103V
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Bos taurus)	BDBM152668 Show SMILES [O-][N+](=O)c1ccc(NC(=S)Nc2ccc(cc2)C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1 Show InChI InChI=1S/C30H21Br2N5O2S/c31-18-3-11-27-23(13-18)25(15-33-27)29(26-16-34-28-12-4-19(32)14-24(26)28)17-1-5-20(6-2-17)35-30(40)36-21-7-9-22(10-8-21)37(38)39/h1-16,29,33-34H,(H2,35,36,40)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.23E+4	n/a	n/a	n/a	n/a	7.2	n/a
Universiti Teknologi MARA (UiTM)					Assay Description This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...				Bioorg Chem 62: 83-93 (2015) Article DOI: 10.1016/j.bioorg.2015.08.001 BindingDB Entry DOI: 10.7270/Q2R2103V
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Bos taurus)	BDBM152684 (1-(4-Nitrophenyl)-3-(3-(di(1H-indol-3-yl)methyl)ph...) Show SMILES [O-][N+](=O)c1ccc(NC(=S)Nc2cccc(c2)C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 Show InChI InChI=1S/C30H23N5O2S/c36-35(37)22-14-12-20(13-15-22)33-30(38)34-21-7-5-6-19(16-21)29(25-17-31-27-10-3-1-8-23(25)27)26-18-32-28-11-4-2-9-24(26)28/h1-18,29,31-32H,(H2,33,34,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.29E+4	n/a	n/a	n/a	n/a	7.2	n/a
Universiti Teknologi MARA (UiTM)					Assay Description This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...				Bioorg Chem 62: 83-93 (2015) Article DOI: 10.1016/j.bioorg.2015.08.001 BindingDB Entry DOI: 10.7270/Q2R2103V
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Bos taurus)	BDBM152669 Show SMILES Clc1ccc(Cl)c(NC(=S)Nc2ccc(cc2)C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)c1 Show InChI InChI=1S/C30H20Br2Cl2N4S/c31-17-3-9-26-21(11-17)23(14-35-26)29(24-15-36-27-10-4-18(32)12-22(24)27)16-1-6-20(7-2-16)37-30(39)38-28-13-19(33)5-8-25(28)34/h1-15,29,35-36H,(H2,37,38,39)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.30E+4	n/a	n/a	n/a	n/a	7.2	n/a
Universiti Teknologi MARA (UiTM)					Assay Description This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...				Bioorg Chem 62: 83-93 (2015) Article DOI: 10.1016/j.bioorg.2015.08.001 BindingDB Entry DOI: 10.7270/Q2R2103V
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Bos taurus)	BDBM152671 Show SMILES [O-][N+](=O)c1ccc(NC(=S)Nc2ccc(cc2)C(c2c[nH]c3ccc(Cl)cc23)c2c[nH]c3ccc(Cl)cc23)cc1 Show InChI InChI=1S/C30H21Cl2N5O2S/c31-18-3-11-27-23(13-18)25(15-33-27)29(26-16-34-28-12-4-19(32)14-24(26)28)17-1-5-20(6-2-17)35-30(40)36-21-7-9-22(10-8-21)37(38)39/h1-16,29,33-34H,(H2,35,36,40)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.97E+4	n/a	n/a	n/a	n/a	7.2	n/a
Universiti Teknologi MARA (UiTM)					Assay Description This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...				Bioorg Chem 62: 83-93 (2015) Article DOI: 10.1016/j.bioorg.2015.08.001 BindingDB Entry DOI: 10.7270/Q2R2103V
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Bos taurus)	BDBM152667 Show SMILES Clc1cccc(NC(=S)Nc2ccc(cc2)C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)c1 Show InChI InChI=1S/C30H21Br2ClN4S/c31-18-6-10-27-23(12-18)25(15-34-27)29(26-16-35-28-11-7-19(32)13-24(26)28)17-4-8-21(9-5-17)36-30(38)37-22-3-1-2-20(33)14-22/h1-16,29,34-35H,(H2,36,37,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.29E+4	n/a	n/a	n/a	n/a	7.2	n/a
Universiti Teknologi MARA (UiTM)					Assay Description This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...				Bioorg Chem 62: 83-93 (2015) Article DOI: 10.1016/j.bioorg.2015.08.001 BindingDB Entry DOI: 10.7270/Q2R2103V
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Bos taurus)	BDBM152678 (1-(4-(Bis(7-methyl-1H-indol-3-yl)methyl)phenyl)-3-...) Show SMILES Cc1cccc2c(c[nH]c12)C(c1c[nH]c2c(C)cccc12)c1ccc(NC(=S)Nc2ccc(cc2)[N+]([O-])=O)cc1 Show InChI InChI=1S/C32H27N5O2S/c1-19-5-3-7-25-27(17-33-30(19)25)29(28-18-34-31-20(2)6-4-8-26(28)31)21-9-11-22(12-10-21)35-32(40)36-23-13-15-24(16-14-23)37(38)39/h3-18,29,33-34H,1-2H3,(H2,35,36,40)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.41E+4	n/a	n/a	n/a	n/a	7.2	n/a
Universiti Teknologi MARA (UiTM)					Assay Description This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...				Bioorg Chem 62: 83-93 (2015) Article DOI: 10.1016/j.bioorg.2015.08.001 BindingDB Entry DOI: 10.7270/Q2R2103V
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Bos taurus)	BDBM152663 Show SMILES [O-][N+](=O)c1ccc(NC(=S)Nc2ccc(cc2)C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 Show InChI InChI=1S/C30H23N5O2S/c36-35(37)22-15-13-21(14-16-22)34-30(38)33-20-11-9-19(10-12-20)29(25-17-31-27-7-3-1-5-23(25)27)26-18-32-28-8-4-2-6-24(26)28/h1-18,29,31-32H,(H2,33,34,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.59E+4	n/a	n/a	n/a	n/a	7.2	n/a
Universiti Teknologi MARA (UiTM)					Assay Description This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...				Bioorg Chem 62: 83-93 (2015) Article DOI: 10.1016/j.bioorg.2015.08.001 BindingDB Entry DOI: 10.7270/Q2R2103V
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Bos taurus)	BDBM152672 Show SMILES Clc1cccc(NC(=S)Nc2ccc(cc2)C(c2c[nH]c3ccc(Cl)cc23)c2c[nH]c3ccc(Cl)cc23)c1 Show InChI InChI=1S/C30H21Cl3N4S/c31-18-2-1-3-22(12-18)37-30(38)36-21-8-4-17(5-9-21)29(25-15-34-27-10-6-19(32)13-23(25)27)26-16-35-28-11-7-20(33)14-24(26)28/h1-16,29,34-35H,(H2,36,37,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.44E+4	n/a	n/a	n/a	n/a	7.2	n/a
Universiti Teknologi MARA (UiTM)					Assay Description This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...				Bioorg Chem 62: 83-93 (2015) Article DOI: 10.1016/j.bioorg.2015.08.001 BindingDB Entry DOI: 10.7270/Q2R2103V
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Bos taurus)	BDBM152661 Show SMILES Clc1ccc(Cl)c(NC(=S)Nc2ccc(cc2)C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1 Show InChI InChI=1S/C30H22Cl2N4S/c31-19-11-14-25(32)28(15-19)36-30(37)35-20-12-9-18(10-13-20)29(23-16-33-26-7-3-1-5-21(23)26)24-17-34-27-8-4-2-6-22(24)27/h1-17,29,33-34H,(H2,35,36,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.83E+4	n/a	n/a	n/a	n/a	7.2	n/a
Universiti Teknologi MARA (UiTM)					Assay Description This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...				Bioorg Chem 62: 83-93 (2015) Article DOI: 10.1016/j.bioorg.2015.08.001 BindingDB Entry DOI: 10.7270/Q2R2103V
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Bos taurus)	BDBM152665 Show SMILES CCOC(=O)NC(=S)Nc1ccc(cc1)C(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12 Show InChI InChI=1S/C27H22Br2N4O2S/c1-2-35-27(34)33-26(36)32-18-7-3-15(4-8-18)25(21-13-30-23-9-5-16(28)11-19(21)23)22-14-31-24-10-6-17(29)12-20(22)24/h3-14,25,30-31H,2H2,1H3,(H2,32,33,34,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.04E+4	n/a	n/a	n/a	n/a	7.2	n/a
Universiti Teknologi MARA (UiTM)					Assay Description This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...				Bioorg Chem 62: 83-93 (2015) Article DOI: 10.1016/j.bioorg.2015.08.001 BindingDB Entry DOI: 10.7270/Q2R2103V
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Bos taurus)	BDBM152662 Show SMILES Clc1cccc(NC(=S)Nc2ccc(cc2)C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1 Show InChI InChI=1S/C30H23ClN4S/c31-20-6-5-7-22(16-20)35-30(36)34-21-14-12-19(13-15-21)29(25-17-32-27-10-3-1-8-23(25)27)26-18-33-28-11-4-2-9-24(26)28/h1-18,29,32-33H,(H2,34,35,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.12E+5	n/a	n/a	n/a	n/a	7.2	n/a
Universiti Teknologi MARA (UiTM)					Assay Description This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...				Bioorg Chem 62: 83-93 (2015) Article DOI: 10.1016/j.bioorg.2015.08.001 BindingDB Entry DOI: 10.7270/Q2R2103V
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Bos taurus)	BDBM152660 Show SMILES Brc1cccc(NC(=S)Nc2ccc(cc2)C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1 Show InChI InChI=1S/C30H23BrN4S/c31-20-6-5-7-22(16-20)35-30(36)34-21-14-12-19(13-15-21)29(25-17-32-27-10-3-1-8-23(25)27)26-18-33-28-11-4-2-9-24(26)28/h1-18,29,32-33H,(H2,34,35,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.31E+5	n/a	n/a	n/a	n/a	7.2	n/a
Universiti Teknologi MARA (UiTM)					Assay Description This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...				Bioorg Chem 62: 83-93 (2015) Article DOI: 10.1016/j.bioorg.2015.08.001 BindingDB Entry DOI: 10.7270/Q2R2103V
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Bos taurus)	BDBM152674 Show SMILES CCOC(=O)NC(=S)Nc1ccc(cc1)C(c1c[nH]c2ccc(Cl)cc12)c1c[nH]c2ccc(Cl)cc12 Show InChI InChI=1S/C27H22Cl2N4O2S/c1-2-35-27(34)33-26(36)32-18-7-3-15(4-8-18)25(21-13-30-23-9-5-16(28)11-19(21)23)22-14-31-24-10-6-17(29)12-20(22)24/h3-14,25,30-31H,2H2,1H3,(H2,32,33,34,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.37E+5	n/a	n/a	n/a	n/a	7.2	n/a
Universiti Teknologi MARA (UiTM)					Assay Description This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...				Bioorg Chem 62: 83-93 (2015) Article DOI: 10.1016/j.bioorg.2015.08.001 BindingDB Entry DOI: 10.7270/Q2R2103V
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Bos taurus)	BDBM152673 Show SMILES Clc1ccc(Cl)c(NC(=S)Nc2ccc(cc2)C(c2c[nH]c3ccc(Cl)cc23)c2c[nH]c3ccc(Cl)cc23)c1 Show InChI InChI=1S/C30H20Cl4N4S/c31-17-4-9-26-21(11-17)23(14-35-26)29(24-15-36-27-10-5-18(32)12-22(24)27)16-1-6-20(7-2-16)37-30(39)38-28-13-19(33)3-8-25(28)34/h1-15,29,35-36H,(H2,37,38,39)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.39E+5	n/a	n/a	n/a	n/a	7.2	n/a
Universiti Teknologi MARA (UiTM)					Assay Description This was assay performed using buffer containing Tris and HEPES at the pH of 7.2-7.9 and a total concentration of 20 mM. 96-well plates were filled w...				Bioorg Chem 62: 83-93 (2015) Article DOI: 10.1016/j.bioorg.2015.08.001 BindingDB Entry DOI: 10.7270/Q2R2103V
					More data for this Ligand-Target Pair