Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 1' and Ligand = 'BDBM50176697'   

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))	BDBM50176697 (CHEMBL3809123) Show SMILES [#7]\[#6](-[#7])=[#7]\S(=O)(=O)c1ccc(-[#7]\[#7]=[#6]-2/[#16]-[#6](-[#7]-c3ccc(cc3)S([#7])(=O)=O)=[#7]-[#6]-2=O)cc1 |c:27| Show InChI InChI=1S/C16H16N8O5S3/c17-15(18)24-32(28,29)12-7-3-10(4-8-12)22-23-14-13(25)21-16(30-14)20-9-1-5-11(6-2-9)31(19,26)27/h1-8,22H,(H4,17,18,24)(H2,19,26,27)(H,20,21,25)/b23-14-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.850	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Cairo University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA1 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay				Bioorg Med Chem 24: 3043-3051 (2016) Article DOI: 10.1016/j.bmc.2016.05.016 BindingDB Entry DOI: 10.7270/Q2736STC
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