Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 1' and Ligand = 'BDBM50031534'   

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))	BDBM50031534 (CHEMBL3359174) Show SMILES NS(=O)(=O)c1ccc(OCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)cc1 |(8.83,2.51,;7.49,1.74,;5.95,1.75,;6.73,3.08,;7.49,.21,;6.15,-.57,;6.15,-2.11,;7.48,-2.89,;7.48,-4.43,;8.82,-5.2,;8.82,-6.74,;10.15,-7.51,;10.22,-9.05,;11.58,-9.77,;8.91,-9.88,;8.98,-11.42,;7.67,-12.25,;7.73,-13.78,;9.09,-14.5,;10.4,-13.67,;10.34,-12.14,;11.76,-14.39,;13.07,-13.57,;10.42,-15.15,;9.15,-16.03,;7.85,-16.85,;6.49,-16.14,;5.2,-16.96,;5.27,-18.49,;3.97,-19.31,;6.62,-19.21,;7.92,-18.39,;9.28,-19.1,;10.57,-18.28,;11.93,-18.99,;13.23,-18.16,;14.58,-18.88,;13.16,-16.63,;11.82,-15.93,;10.5,-16.74,;8.82,-2.11,;8.82,-.57,)| Show InChI InChI=1S/C29H23N3O8S2/c30-42(37,38)20-6-4-19(5-7-20)39-12-11-31-29(41)32-16-1-8-21(24(13-16)28(35)36)27-22-9-2-17(33)14-25(22)40-26-15-18(34)3-10-23(26)27/h1-10,13-15,33H,11-12H2,(H,35,36)(H2,30,37,38)(H2,31,32,41)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	18	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-1 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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