Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50030562   

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 9 (Homo sapiens (Human))	BDBM50298204 (6-(4-(4-iodophenyl)butanamido)-2-(4-oxo-4-(5-sulfa...) Show SMILES NS(=O)(=O)c1nnc(NC(=O)CCC(=O)NC(CCCCNC(=O)CCCc2ccc(I)cc2)C(O)=O)s1 Show InChI InChI=1S/C22H29IN6O7S2/c23-15-9-7-14(8-10-15)4-3-6-17(30)25-13-2-1-5-16(20(33)34)26-18(31)11-12-19(32)27-21-28-29-22(37-21)38(24,35)36/h7-10,16H,1-6,11-13H2,(H,25,30)(H,26,31)(H,33,34)(H2,24,35,36)(H,27,28,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	8.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Pharmaceutical Sciences Curated by ChEMBL					Assay Description Inhibition of human CA9 catalytic domain using 4-nitrophenylacetate substrate in presence of murine serum albumin by colorimetry				Bioorg Med Chem Lett 19: 4851-6 (2009) Article DOI: 10.1016/j.bmcl.2009.06.022 BindingDB Entry DOI: 10.7270/Q298871J
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50298204 (6-(4-(4-iodophenyl)butanamido)-2-(4-oxo-4-(5-sulfa...) Show SMILES NS(=O)(=O)c1nnc(NC(=O)CCC(=O)NC(CCCCNC(=O)CCCc2ccc(I)cc2)C(O)=O)s1 Show InChI InChI=1S/C22H29IN6O7S2/c23-15-9-7-14(8-10-15)4-3-6-17(30)25-13-2-1-5-16(20(33)34)26-18(31)11-12-19(32)27-21-28-29-22(37-21)38(24,35)36/h7-10,16H,1-6,11-13H2,(H,25,30)(H,26,31)(H,33,34)(H2,24,35,36)(H,27,28,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Pharmaceutical Sciences Curated by ChEMBL					Assay Description Inhibition of human CA9 catalytic domain using 4-nitrophenylacetate substrate by colorimetry				Bioorg Med Chem Lett 19: 4851-6 (2009) Article DOI: 10.1016/j.bmcl.2009.06.022 BindingDB Entry DOI: 10.7270/Q298871J
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50298205 (2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-(5-sulfamoyl...) Show SMILES NS(=O)(=O)c1nnc(NC(=O)c2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)s1 |(4.77,-16.65,;4.67,-15.1,;3.13,-15.21,;6.2,-15,;4.56,-13.56,;5.73,-12.57,;5.15,-11.14,;3.61,-11.26,;2.61,-10.08,;3.14,-8.63,;4.66,-8.37,;2.14,-7.45,;.62,-7.73,;-.37,-6.55,;.16,-5.11,;1.66,-4.83,;2.67,-6,;2.43,-3.49,;1.66,-2.15,;3.97,-3.49,;-1.38,-3.83,;-1.4,-2.3,;-.06,-1.52,;-.06,.03,;-1.4,.79,;-1.4,2.34,;-2.73,.03,;-2.73,-1.53,;-4.05,-2.3,;-4.05,-3.83,;-5.38,-4.6,;-5.37,-6.14,;-6.71,-6.91,;-4.03,-6.9,;-2.71,-6.13,;-2.72,-4.6,;3.24,-12.76,)| Show InChI InChI=1S/C23H14N4O8S2/c24-37(33,34)23-27-26-22(36-23)25-20(30)10-1-4-13(16(7-10)21(31)32)19-14-5-2-11(28)8-17(14)35-18-9-12(29)3-6-15(18)19/h1-9,28H,(H,31,32)(H2,24,33,34)(H,25,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Pharmaceutical Sciences Curated by ChEMBL					Assay Description Inhibition of human CA9 catalytic domain using 4-nitrophenylacetate substrate by colorimetry				Bioorg Med Chem Lett 19: 4851-6 (2009) Article DOI: 10.1016/j.bmcl.2009.06.022 BindingDB Entry DOI: 10.7270/Q298871J
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50298205 (2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-(5-sulfamoyl...) Show SMILES NS(=O)(=O)c1nnc(NC(=O)c2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)s1 |(4.77,-16.65,;4.67,-15.1,;3.13,-15.21,;6.2,-15,;4.56,-13.56,;5.73,-12.57,;5.15,-11.14,;3.61,-11.26,;2.61,-10.08,;3.14,-8.63,;4.66,-8.37,;2.14,-7.45,;.62,-7.73,;-.37,-6.55,;.16,-5.11,;1.66,-4.83,;2.67,-6,;2.43,-3.49,;1.66,-2.15,;3.97,-3.49,;-1.38,-3.83,;-1.4,-2.3,;-.06,-1.52,;-.06,.03,;-1.4,.79,;-1.4,2.34,;-2.73,.03,;-2.73,-1.53,;-4.05,-2.3,;-4.05,-3.83,;-5.38,-4.6,;-5.37,-6.14,;-6.71,-6.91,;-4.03,-6.9,;-2.71,-6.13,;-2.72,-4.6,;3.24,-12.76,)| Show InChI InChI=1S/C23H14N4O8S2/c24-37(33,34)23-27-26-22(36-23)25-20(30)10-1-4-13(16(7-10)21(31)32)19-14-5-2-11(28)8-17(14)35-18-9-12(29)3-6-15(18)19/h1-9,28H,(H,31,32)(H2,24,33,34)(H,25,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Pharmaceutical Sciences Curated by ChEMBL					Assay Description Inhibition of human CA9 catalytic domain using 4-nitrophenylacetate substrate in presence of murine serum albumin by colorimetry				Bioorg Med Chem Lett 19: 4851-6 (2009) Article DOI: 10.1016/j.bmcl.2009.06.022 BindingDB Entry DOI: 10.7270/Q298871J
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50298204 (6-(4-(4-iodophenyl)butanamido)-2-(4-oxo-4-(5-sulfa...) Show SMILES NS(=O)(=O)c1nnc(NC(=O)CCC(=O)NC(CCCCNC(=O)CCCc2ccc(I)cc2)C(O)=O)s1 Show InChI InChI=1S/C22H29IN6O7S2/c23-15-9-7-14(8-10-15)4-3-6-17(30)25-13-2-1-5-16(20(33)34)26-18(31)11-12-19(32)27-21-28-29-22(37-21)38(24,35)36/h7-10,16H,1-6,11-13H2,(H,25,30)(H,26,31)(H,33,34)(H2,24,35,36)(H,27,28,32)	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	3.20	n/a	n/a	n/a	n/a	n/a
Institute of Pharmaceutical Sciences Curated by ChEMBL					Assay Description Binding affinity to human CA9 catalytic domain by isothermal titration calorimetry				Bioorg Med Chem Lett 19: 4851-6 (2009) Article DOI: 10.1016/j.bmcl.2009.06.022 BindingDB Entry DOI: 10.7270/Q298871J
					More data for this Ligand-Target Pair
Albumin (Homo sapiens (Human))	BDBM50298204 (6-(4-(4-iodophenyl)butanamido)-2-(4-oxo-4-(5-sulfa...) Show SMILES NS(=O)(=O)c1nnc(NC(=O)CCC(=O)NC(CCCCNC(=O)CCCc2ccc(I)cc2)C(O)=O)s1 Show InChI InChI=1S/C22H29IN6O7S2/c23-15-9-7-14(8-10-15)4-3-6-17(30)25-13-2-1-5-16(20(33)34)26-18(31)11-12-19(32)27-21-28-29-22(37-21)38(24,35)36/h7-10,16H,1-6,11-13H2,(H,25,30)(H,26,31)(H,33,34)(H2,24,35,36)(H,27,28,32)	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	820	n/a	n/a	n/a	n/a	n/a
Institute of Pharmaceutical Sciences Curated by ChEMBL					Assay Description Binding affinity to HSA by isothermal titration calorimetry				Bioorg Med Chem Lett 19: 4851-6 (2009) Article DOI: 10.1016/j.bmcl.2009.06.022 BindingDB Entry DOI: 10.7270/Q298871J
					More data for this Ligand-Target Pair