Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 1' and Ligand = 'BDBM50028268'   

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))	BDBM50028268 (CHEMBL3342249) Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)S(=O)(=O)NCCCCCCOS(N)(=O)=O |r| Show InChI InChI=1S/C20H34N2O14S2/c1-12(23)31-11-16-17(33-13(2)24)18(34-14(3)25)19(35-15(4)26)20(36-16)37(27,28)22-9-7-5-6-8-10-32-38(21,29)30/h16-20,22H,5-11H2,1-4H3,(H2,21,29,30)/t16-,17-,18+,19-,20+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydration assay				J Med Chem 57: 8635-45 (2014) Article DOI: 10.1021/jm5012935 BindingDB Entry DOI: 10.7270/Q2QF8VFT
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