Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 2' and Ligand = 'BDBM50012236'   

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))	BDBM50012236 (5-({Bis-[2-(2-methoxy-ethoxy)-ethyl]-amino}-methyl...) Show SMILES COCCOCCN(CCOCCOC)Cc1cc2cc(sc2s1)S(N)(=O)=O Show InChI InChI=1S/C17H28N2O6S3/c1-22-7-9-24-5-3-19(4-6-25-10-8-23-2)13-15-11-14-12-16(28(18,20)21)27-17(14)26-15/h11-12H,3-10,13H2,1-2H3,(H2,18,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.77	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description The compound was tested for in vitro binding affinity against human Carbonic anhydrase II				J Med Chem 34: 1805-18 (1991) Checked by Author BindingDB Entry DOI: 10.7270/Q25D8SFP
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