Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM476984'   

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
Replicase polyprotein 1ab (2019-nCoV)	BDBM476984 (Inhibitor 16 of SARS-CoV-2 Mpro | Inhibitor 6 of S...) Show SMILES Clc1cc(OCC2CC2)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C24H19ClN4O4/c25-17-6-15(7-19(9-17)33-13-14-3-4-14)20-8-16(21-11-27-24(32)28-22(21)30)12-29(23(20)31)18-2-1-5-26-10-18/h1-2,5-12,14H,3-4,13H2,(H2,27,28,30,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
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