Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM476932'   

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)	BDBM476932 (SARS-CoV-2 3CLpro Inhibitors 2c | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CC=CC(C1)C2)C(=O)NC(CC1CCNC1=O)C=O |r,c:14,TLB:9:10:18:13.14.15| Show InChI InChI=1S/C24H37N3O5/c1-15(2)8-21(23(30)26-20(13-28)12-19-6-7-25-22(19)29)27-24(31)32-14-18-10-16-4-3-5-17(9-16)11-18/h3-4,13,15-21H,5-12,14H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t16?,17?,18?,19?,20?,21-/m0/s1	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	280	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...				J Med Chem 64: 10047-10058 (2021) Article DOI: 10.1021/acs.jmedchem.1c00319 BindingDB Entry DOI: 10.7270/Q2GF0XK7
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476932 (SARS-CoV-2 3CLpro Inhibitors 2c | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC1CC2CC=CC(C1)C2)C(=O)NC(CC1CCNC1=O)C=O |r,c:14,TLB:9:10:18:13.14.15| Show InChI InChI=1S/C24H37N3O5/c1-15(2)8-21(23(30)26-20(13-28)12-19-6-7-25-22(19)29)27-24(31)32-14-18-10-16-4-3-5-17(9-16)11-18/h3-4,13,15-21H,5-12,14H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t16?,17?,18?,19?,20?,21-/m0/s1	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	310	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description Cloning and Expression of the 3CL Protease of SARS-CoV-2 and FRET Enzyme Assays. The codon-optimized cDNA of full length of 3CLpro of SARS-CoV-2 (Gen...				J Med Chem 64: 10047-10058 (2021) Article DOI: 10.1021/acs.jmedchem.1c00319 BindingDB Entry DOI: 10.7270/Q2GF0XK7
					More data for this Ligand-Target Pair