Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 2' and Ligand = 'BDBM50031535'   

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))	BDBM50031535 (CHEMBL3359175) Show SMILES NS(=O)(=O)c1ccc(OCCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)cc1 |(5.03,-15.71,;5.03,-17.25,;4.25,-18.58,;3.48,-17.24,;6.36,-18.02,;6.36,-19.57,;7.7,-20.34,;9.04,-19.57,;10.37,-20.34,;11.71,-19.57,;13.05,-20.34,;14.38,-19.57,;15.72,-20.34,;15.75,-21.88,;17.1,-22.63,;14.42,-22.68,;14.45,-24.22,;13.13,-25.02,;13.16,-26.56,;14.5,-27.3,;15.83,-26.51,;15.8,-24.97,;17.18,-27.26,;18.5,-26.47,;15.82,-27.99,;14.52,-28.84,;13.21,-29.63,;11.86,-28.89,;10.55,-29.69,;10.58,-31.22,;9.27,-32.01,;11.92,-31.97,;13.24,-31.17,;14.58,-31.91,;15.9,-31.12,;17.24,-31.86,;18.55,-31.07,;19.9,-31.82,;18.52,-29.53,;17.2,-28.8,;15.86,-29.59,;9.03,-18.02,;7.7,-17.25,)| Show InChI InChI=1S/C30H25N3O8S2/c31-43(38,39)21-7-5-20(6-8-21)40-13-1-12-32-30(42)33-17-2-9-22(25(14-17)29(36)37)28-23-10-3-18(34)15-26(23)41-27-16-19(35)4-11-24(27)28/h2-11,14-16,34H,1,12-13H2,(H,36,37)(H2,31,38,39)(H2,32,33,42)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Inhibition of human CA-2 by stopped flow CO2 hydrase assay				J Med Chem 57: 9673-86 (2014) Article DOI: 10.1021/jm501497m BindingDB Entry DOI: 10.7270/Q2CR5W08
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