Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 1' and Ligand = 'BDBM50155547'   

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))	BDBM50155547 (5-(4-{3-[1,2-Dihydroxy-2-(4-nitro-phenyl)-ethyl]-t...) Show SMILES NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=[SH+])[N-]C(O)C(O)c3ccc(cc3)[N+]([O-])=O)cc2)s1 Show InChI InChI=1S/C17H17N7O8S4/c18-35(29,30)17-22-21-16(34-17)23-36(31,32)12-7-3-10(4-8-12)19-15(33)20-14(26)13(25)9-1-5-11(6-2-9)24(27)28/h1-8,13-14,25-26H,(H5,18,19,20,21,23,29,30,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.600	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 Binding affinity towards human cloned carbonic anhydrase I				Bioorg Med Chem Lett 14: 5775-80 (2004) Article DOI: 10.1016/j.bmcl.2004.09.062 BindingDB Entry DOI: 10.7270/Q2154HT4
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