Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM484196'   

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)	BDBM484196 (CDD-1713 | WO2023004291, Compound CDD-1713) Show SMILES COc1cc(cc(C=O)c1OCC(=O)N(C)C)-c1cccc2[nH]ncc12 Show InChI InChI=1S/C19H19N3O4/c1-22(2)18(24)11-26-19-13(10-23)7-12(8-17(19)25-3)14-5-4-6-16-15(14)9-20-21-16/h4-10H,11H2,1-3H3,(H,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	65	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Baylor College of Medicine					Assay Description To determine the Ki values of active compounds, 25 nM Mpro was mixed with increasing concentrations of compounds (from 4 nM to 4,000 nM with twofold ...				Proc Natl Acad Sci U S A 118: (2021) Article DOI: 10.1073/pnas.2111172118 BindingDB Entry DOI: 10.7270/Q2W380FK
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM484196 (CDD-1713 | WO2023004291, Compound CDD-1713) Show SMILES COc1cc(cc(C=O)c1OCC(=O)N(C)C)-c1cccc2[nH]ncc12 Show InChI InChI=1S/C19H19N3O4/c1-22(2)18(24)11-26-19-13(10-23)7-12(8-17(19)25-3)14-5-4-6-16-15(14)9-20-21-16/h4-10H,11H2,1-3H3,(H,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	WIPO WO2023004291	65	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To evaluate the potency of synthesized compounds against Mpro, the proteolytic activity of 50 nM Mpro -His and Mpro was first measured in the presenc...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BV7MGQ
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM484196 (CDD-1713 | WO2023004291, Compound CDD-1713) Show SMILES COc1cc(cc(C=O)c1OCC(=O)N(C)C)-c1cccc2[nH]ncc12 Show InChI InChI=1S/C19H19N3O4/c1-22(2)18(24)11-26-19-13(10-23)7-12(8-17(19)25-3)14-5-4-6-16-15(14)9-20-21-16/h4-10H,11H2,1-3H3,(H,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	5.19E+3	n/a	n/a	n/a	n/a	n/a	n/a
Baylor College of Medicine					Assay Description Inhibition of SARS-CoV-2 replication in VERO E6 and HEK hACE2 cells was measured using an xCELLigence RTCA HT Analyzer (Agilent Technologies), tracki...				Proc Natl Acad Sci U S A 118: (2021) Article DOI: 10.1073/pnas.2111172118 BindingDB Entry DOI: 10.7270/Q2W380FK
					More data for this Ligand-Target Pair