Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM476998'   

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)	BDBM476998 (Inhibitor 18 of SARS-CoV-2 Mpro | US20240092759, C...) Show SMILES Fc1c(Cl)cc(cc1OCc1ccccc1Cl)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C27H17Cl2FN4O4/c28-21-6-2-1-4-15(21)14-38-23-10-16(9-22(29)24(23)30)19-8-17(20-12-32-27(37)33-25(20)35)13-34(26(19)36)18-5-3-7-31-11-18/h1-13H,14H2,(H2,32,33,35,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	28	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
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476998 (Inhibitor 18 of SARS-CoV-2 Mpro | US20240092759, C...) Show SMILES Fc1c(Cl)cc(cc1OCc1ccccc1Cl)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C27H17Cl2FN4O4/c28-21-6-2-1-4-15(21)14-38-23-10-16(9-22(29)24(23)30)19-8-17(20-12-32-27(37)33-25(20)35)13-34(26(19)36)18-5-3-7-31-11-18/h1-13H,14H2,(H2,32,33,35,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a
Yale University					Assay Description These assays are from various references.				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476998 (Inhibitor 18 of SARS-CoV-2 Mpro | US20240092759, C...) Show SMILES Fc1c(Cl)cc(cc1OCc1ccccc1Cl)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C27H17Cl2FN4O4/c28-21-6-2-1-4-15(21)14-38-23-10-16(9-22(29)24(23)30)19-8-17(20-12-32-27(37)33-25(20)35)13-34(26(19)36)18-5-3-7-31-11-18/h1-13H,14H2,(H2,32,33,35,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a
Yale University					Assay Description These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair