Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 1' and Ligand = 'BDBM50170759'   

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))	BDBM50170759 (2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-[3-(3-sulfam...) Show SMILES NS(=O)(=O)c1cccc(NC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)c1 |(10.9,-.21,;9.55,.6,;8.76,-.75,;10.37,1.93,;8.22,1.37,;8.22,2.92,;6.89,3.69,;5.56,2.92,;5.55,1.38,;4.21,.61,;2.89,1.39,;2.9,2.93,;1.55,.62,;1.54,-.92,;.19,-1.69,;.19,-3.23,;1.54,-4,;2.87,-3.23,;2.87,-1.69,;4.21,-4.02,;5.54,-4.79,;5.54,-3.25,;1.54,-5.55,;.21,-6.32,;-1.12,-5.55,;-2.47,-6.32,;-2.47,-7.86,;-3.8,-8.64,;-1.12,-8.63,;.21,-7.87,;1.54,-8.63,;2.88,-7.86,;4.21,-8.63,;5.54,-7.86,;6.88,-8.64,;5.54,-6.32,;4.21,-5.55,;2.88,-6.32,;6.89,.6,)| Show InChI InChI=1S/C27H19N3O7S2/c28-39(35,36)18-3-1-2-14(10-18)29-27(38)30-15-4-7-19(22(11-15)26(33)34)25-20-8-5-16(31)12-23(20)37-24-13-17(32)6-9-21(24)25/h1-13,31H,(H,33,34)(H2,28,35,36)(H2,29,30,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Firenze Curated by ChEMBL					Assay Description Inhibition constant against human (cloned) isozyme (hCA I) by the CO2 hydration method				J Med Chem 48: 4834-41 (2005) Article DOI: 10.1021/jm0501073 BindingDB Entry DOI: 10.7270/Q21G0KS3
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