Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM496884'   

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)	BDBM496884 (indole chloropyridinyl-ester derived, 7m) Show SMILES Clc1cncc(OC(=O)c2cccc3NCCOc23)c1 Show InChI InChI=1S/C14H11ClN2O3/c15-9-6-10(8-16-7-9)20-14(18)11-2-1-3-12-13(11)19-5-4-17-12/h1-3,6-8,17H,4-5H2	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	419	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496884 (indole chloropyridinyl-ester derived, 7m) Show SMILES Clc1cncc(OC(=O)c2cccc3NCCOc23)c1 Show InChI InChI=1S/C14H11ClN2O3/c15-9-6-10(8-16-7-9)20-14(18)11-2-1-3-12-13(11)19-5-4-17-12/h1-3,6-8,17H,4-5H2	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	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
Purdue University					Assay Description VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...				J Med Chem 64: 14702-14714 (2021) Article DOI: 10.1021/acs.jmedchem.1c01214 BindingDB Entry DOI: 10.7270/Q2CC13T6
					More data for this Ligand-Target Pair