Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM496875'   

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)	BDBM496875 (indole chloropyridinyl-ester derived, 7d) Show SMILES Clc1cncc(OC(=O)c2cccc3n(CC=C)ccc23)c1 Show InChI InChI=1S/C17H13ClN2O2/c1-2-7-20-8-6-14-15(4-3-5-16(14)20)17(21)22-13-9-12(18)10-19-11-13/h2-6,8-11H,1,7H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	73	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)	BDBM496875 (indole chloropyridinyl-ester derived, 7d) Show SMILES Clc1cncc(OC(=O)c2cccc3n(CC=C)ccc23)c1 Show InChI InChI=1S/C17H13ClN2O2/c1-2-7-20-8-6-14-15(4-3-5-16(14)20)17(21)22-13-9-12(18)10-19-11-13/h2-6,8-11H,1,7H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.50E+4	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