Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM419121'   

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)	BDBM419121 (3CLpro inhibitor 6a) Show SMILES CC(C)C[C@@H](NC(=O)OC1CCCCC1)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O Show InChI InChI=1S/C20H35N3O8S/c1-12(2)10-15(23-20(27)31-14-6-4-3-5-7-14)18(25)22-16(19(26)32(28,29)30)11-13-8-9-21-17(13)24/h12-16,19,26H,3-11H2,1-2H3,(H,21,24)(H,22,25)(H,23,27)(H,28,29,30)/p-1/t13?,15-,16-,19?/m1/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	820	n/a	n/a	n/a	n/a	n/a	n/a
Wichita State University					Assay Description The expression and purification of the 3CLpro of MERS-CoV and SARS-CoV were performed by a standard method described previously by our lab (11, 19, 2...				Sci Transl Med 12: (2020) Article DOI: 10.1126/scitranslmed.abc5332 BindingDB Entry DOI: 10.7270/Q21J9D52
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