Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1a' and Ligand = 'BDBM419131'   

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 1a (Human SARS coronavirus (SARS-CoV))	BDBM419131 (3CLpro inhibitor 6j | 3CLpro inhibitor 7j) Show SMILES CC(C)C[C@@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O Show InChI InChI=1S/C21H35F2N3O8S/c1-12(2)9-15(26-20(30)34-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)35(31,32)33)10-14-5-8-24-17(14)27/h12-16,19,29H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/p-1/t14?,15-,16-,19?/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+3	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
					More data for this Ligand-Target Pair
Replicase polyprotein 1a (Human SARS coronavirus (SARS-CoV))	BDBM419131 (3CLpro inhibitor 6j | 3CLpro inhibitor 7j) Show SMILES CC(C)C[C@@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@H](CC1CCNC1=O)C(O)S([O-])(=O)=O Show InChI InChI=1S/C21H35F2N3O8S/c1-12(2)9-15(26-20(30)34-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)35(31,32)33)10-14-5-8-24-17(14)27/h12-16,19,29H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/p-1/t14?,15-,16-,19?/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+3	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
					More data for this Ligand-Target Pair