Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM496882'   

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)	BDBM496882 (indole chloropyridinyl-ester derived, 7k) Show SMILES Cc1nc2c(cccc2[nH]1)C(=O)Oc1cncc(Cl)c1 Show InChI InChI=1S/C14H10ClN3O2/c1-8-17-12-4-2-3-11(13(12)18-8)14(19)20-10-5-9(15)6-16-7-10/h2-7H,1H3,(H,17,18)	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	489	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)	BDBM496882 (indole chloropyridinyl-ester derived, 7k) Show SMILES Cc1nc2c(cccc2[nH]1)C(=O)Oc1cncc(Cl)c1 Show InChI InChI=1S/C14H10ClN3O2/c1-8-17-12-4-2-3-11(13(12)18-8)14(19)20-10-5-9(15)6-16-7-10/h2-7H,1H3,(H,17,18)	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	5.71E+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