Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM476953'   

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)	BDBM476953 (SARS-CoV-2 3CLpro Inhibitors 3m) Show SMILES CC(C)C[C@H](NC(=O)OCCC12CC3CC(CC(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O |r,THB:16:15:12:18.17.19,16:17:12:14.15.20,19:17:14:12.20.11,19:11:14:18.17.16| Show InChI InChI=1S/C26H43N3O8S/c1-15(2)7-20(23(31)28-21(24(32)38(34,35)36)11-19-3-5-27-22(19)30)29-25(33)37-6-4-26-12-16-8-17(13-26)10-18(9-16)14-26/h15-21,24,32H,3-14H2,1-2H3,(H,27,30)(H,28,31)(H,29,33)(H,34,35,36)/p-1/t16?,17?,18?,19?,20-,21?,24?,26?/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	250	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
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