Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM476955'   

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)	BDBM476955 (SARS-CoV-2 3CLpro Inhibitors 3n | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(O)(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O |r,TLB:20:10:18:15.13.14,THB:20:14:18:19.10.11,9:10:18:15.13.14,11:12:15:19.10.20,11:10:15:18.12.13| Show InChI InChI=1S/C25H41N3O9S/c1-14(2)5-18(21(30)27-19(22(31)38(34,35)36)7-17-3-4-26-20(17)29)28-23(32)37-13-24-8-15-6-16(9-24)11-25(33,10-15)12-24/h14-19,22,31,33H,3-13H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,34,35,36)/p-1/t15?,16?,17?,18-,19?,22?,24?,25?/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	780	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)	BDBM476955 (SARS-CoV-2 3CLpro Inhibitors 3n | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(O)(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O |r,TLB:20:10:18:15.13.14,THB:20:14:18:19.10.11,9:10:18:15.13.14,11:12:15:19.10.20,11:10:15:18.12.13| Show InChI InChI=1S/C25H41N3O9S/c1-14(2)5-18(21(30)27-19(22(31)38(34,35)36)7-17-3-4-26-20(17)29)28-23(32)37-13-24-8-15-6-16(9-24)11-25(33,10-15)12-24/h14-19,22,31,33H,3-13H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,34,35,36)/p-1/t15?,16?,17?,18-,19?,22?,24?,25?/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	1.03E+3	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