Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM476958'   

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)	BDBM476958 (SARS-CoV-2 3CLP and CoV inhibitor 4) Show SMILES CC(C)C[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(C)=O Show InChI InChI=1S/C24H32ClN3O7/c1-14(2)9-20(28-24(33)35-12-16-5-4-6-18(25)10-16)23(32)27-19(21(30)13-34-15(3)29)11-17-7-8-26-22(17)31/h4-6,10,14,17,19-20H,7-9,11-13H2,1-3H3,(H,26,31)(H,27,32)(H,28,33)/t17-,19-,20-/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	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta					Assay Description Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s...				J Med Chem (2021) Article DOI: 10.1021/acs.jmedchem.1c00616 BindingDB Entry DOI: 10.7270/Q2BP05WB
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