Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 1' and Ligand = 'BDBM234339'   

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 1 (Homo sapiens (Human))	BDBM234339 (4-Benzoyl-1-(4-((4-hydroxyphenyl)diazenyl)phenyl)-...) Show SMILES NS(=O)(=O)c1nnc(NC(=O)c2nn(c(c2C(=O)c2ccccc2)-c2ccccc2)-c2ccc(cc2)\N=N\c2ccc(O)cc2)s1 Show InChI InChI=1S/C31H22N8O5S2/c32-46(43,44)31-37-36-30(45-31)33-29(42)26-25(28(41)20-9-5-2-6-10-20)27(19-7-3-1-4-8-19)39(38-26)23-15-11-21(12-16-23)34-35-22-13-17-24(40)18-14-22/h1-18,40H,(H2,32,43,44)(H,33,36,42)/b35-34+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	95	n/a	n/a	n/a	n/a	n/a	n/a
Dumlupinar University					Assay Description The Ki values were determined as described in the literature [Landolfi et al., J. Pharmacol. Toxicol. Methods, 38:169-172; Bülbül et al., J. Enzyme I...				J Enzyme Inhib Med Chem 26: 231-7 (2011) Article DOI: 10.3109/14756366.2010.491795 BindingDB Entry DOI: 10.7270/Q2DZ0754
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM234339 (4-Benzoyl-1-(4-((4-hydroxyphenyl)diazenyl)phenyl)-...) Show SMILES NS(=O)(=O)c1nnc(NC(=O)c2nn(c(c2C(=O)c2ccccc2)-c2ccccc2)-c2ccc(cc2)\N=N\c2ccc(O)cc2)s1 Show InChI InChI=1S/C31H22N8O5S2/c32-46(43,44)31-37-36-30(45-31)33-29(42)26-25(28(41)20-9-5-2-6-10-20)27(19-7-3-1-4-8-19)39(38-26)23-15-11-21(12-16-23)34-35-22-13-17-24(40)18-14-22/h1-18,40H,(H2,32,43,44)(H,33,36,42)/b35-34+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
Dumlupinar University					Assay Description Carbonic anhydrase (CA) activity was assayed by following the hydration of CO2 according to the method described by Wilbur and Anderson [Wilbur et al...				J Enzyme Inhib Med Chem 26: 231-7 (2011) Article DOI: 10.3109/14756366.2010.491795 BindingDB Entry DOI: 10.7270/Q2DZ0754
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM234339 (4-Benzoyl-1-(4-((4-hydroxyphenyl)diazenyl)phenyl)-...) Show SMILES NS(=O)(=O)c1nnc(NC(=O)c2nn(c(c2C(=O)c2ccccc2)-c2ccccc2)-c2ccc(cc2)\N=N\c2ccc(O)cc2)s1 Show InChI InChI=1S/C31H22N8O5S2/c32-46(43,44)31-37-36-30(45-31)33-29(42)26-25(28(41)20-9-5-2-6-10-20)27(19-7-3-1-4-8-19)39(38-26)23-15-11-21(12-16-23)34-35-22-13-17-24(40)18-14-22/h1-18,40H,(H2,32,43,44)(H,33,36,42)/b35-34+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	7.4	n/a
Dumlupinar University					Assay Description Carbonic anhydrase activity was assayed by following the change in absorbance at 348 nm of 4-nitrophenylacetate (NPA) to 4-nitrophenylate ion over a ...				J Enzyme Inhib Med Chem 26: 231-7 (2011) Article DOI: 10.3109/14756366.2010.491795 BindingDB Entry DOI: 10.7270/Q2DZ0754
					More data for this Ligand-Target Pair