Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 1' and Ligand = 'BDBM50028553'   

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))	BDBM50028553 (CHEMBL3342492) Show SMILES NS(=O)(=O)c1ccc(NC(=S)Nc2c(C#N)c(cn2-c2ccc(cc2)S(N)(=O)=O)-c2ccc(Br)cc2)cc1 Show InChI InChI=1S/C24H19BrN6O4S3/c25-16-3-1-15(2-4-16)22-14-31(18-7-11-20(12-8-18)38(28,34)35)23(21(22)13-26)30-24(36)29-17-5-9-19(10-6-17)37(27,32)33/h1-12,14H,(H2,27,32,33)(H2,28,34,35)(H2,29,30,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	283	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
King Saud University Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydrase assay				Eur J Med Chem 87: 186-96 (2014) Article DOI: 10.1016/j.ejmech.2014.09.059 BindingDB Entry DOI: 10.7270/Q2PG1T90
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