Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 1' and Ligand = 'BDBM50022105'   

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))	BDBM50022105 (CHEMBL3297802) Show SMILES C\C(CC(=O)c1ccccc1)=N\n1cnc2n(cc(-c3ccc(Br)cc3)c2c1=N)-c1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C28H23BrN6O3S/c1-18(15-25(36)20-5-3-2-4-6-20)33-35-17-32-28-26(27(35)30)24(19-7-9-21(29)10-8-19)16-34(28)22-11-13-23(14-12-22)39(31,37)38/h2-14,16-17,30H,15H2,1H3,(H2,31,37,38)/b30-27?,33-18-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	16	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				Bioorg Med Chem 22: 3684-95 (2014) Article DOI: 10.1016/j.bmc.2014.05.009 BindingDB Entry DOI: 10.7270/Q2N87CBZ
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