Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Carbonic anhydrase 1' and Ligand = 'BDBM50084608'   

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))	BDBM50084608 (2,6-Diethyl-4-phenyl-1-{[4-(5-sulfamoyl-[1,3,4]thi...) Show SMILES CCc1cc(cc(CC)[n+]1CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O)-c1ccccc1 Show InChI InChI=1S/C25H26N6O5S3/c1-3-20-14-18(17-8-6-5-7-9-17)15-21(4-2)31(20)16-23(32)27-19-10-12-22(13-11-19)39(35,36)30-24-28-29-25(37-24)38(26,33)34/h5-15H,3-4,16H2,1-2H3,(H3-,26,27,28,30,32,33,34)/p+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi Curated by ChEMBL					Assay Description Inhibitory activity against human carbonic anhydrase I (CA1)				J Med Chem 43: 292-300 (2000) BindingDB Entry DOI: 10.7270/Q22806T7
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