Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 1' and Ligand = 'BDBM50344558'   

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))	BDBM50344558 (4-(nitrooxy)butyl 3-(3-methoxy-4-(3-(4-sulfamoylph...) Show SMILES COc1cc(\C=C\C(=O)OCCCCO[N+]([O-])=O)ccc1OC(=O)CCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C23H26N2O10S/c1-32-21-16-18(8-12-22(26)33-14-2-3-15-34-25(28)29)6-11-20(21)35-23(27)13-7-17-4-9-19(10-5-17)36(24,30)31/h4-6,8-12,16H,2-3,7,13-15H2,1H3,(H2,24,30,31)/b12-8+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	395	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
U.O. Oculistica Az. USL 3 Curated by ChEMBL					Assay Description Inhibition of human CA1 by CO2 hydration assay				Bioorg Med Chem Lett 21: 3216-21 (2011) Article DOI: 10.1016/j.bmcl.2011.04.046 BindingDB Entry DOI: 10.7270/Q2GT5NHQ
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