Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM476949'   

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 (Middle East respiratory syndrome-related coronavir...)	BDBM476949 (SARS-CoV-2 3CLpro Inhibitors 3k | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O |r,TLB:9:10:13:17.16.15,THB:18:16:13:11.19.10,18:10:13:17.16.15,15:14:11:17.16.18,15:16:11:13.14.19| Show InChI InChI=1S/C25H41N3O8S/c1-14(2)5-19(22(30)27-20(23(31)37(33,34)35)9-18-3-4-26-21(18)29)28-24(32)36-13-25-10-15-6-16(11-25)8-17(7-15)12-25/h14-20,23,31H,3-13H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/p-1/t15?,16?,17?,18?,19-,20?,23?,25?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	53	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
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476949 (SARS-CoV-2 3CLpro Inhibitors 3k | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O |r,TLB:9:10:13:17.16.15,THB:18:16:13:11.19.10,18:10:13:17.16.15,15:14:11:17.16.18,15:16:11:13.14.19| Show InChI InChI=1S/C25H41N3O8S/c1-14(2)5-19(22(30)27-20(23(31)37(33,34)35)9-18-3-4-26-21(18)29)28-24(32)36-13-25-10-15-6-16(11-25)8-17(7-15)12-25/h14-20,23,31H,3-13H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/p-1/t15?,16?,17?,18?,19-,20?,23?,25?/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	150	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
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476949 (SARS-CoV-2 3CLpro Inhibitors 3k | SARS-CoV-2 3CLpr...) Show SMILES CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)NC(CC1CCNC1=O)C(O)S([O-])(=O)=O |r,TLB:9:10:13:17.16.15,THB:18:16:13:11.19.10,18:10:13:17.16.15,15:14:11:17.16.18,15:16:11:13.14.19| Show InChI InChI=1S/C25H41N3O8S/c1-14(2)5-19(22(30)27-20(23(31)37(33,34)35)9-18-3-4-26-21(18)29)28-24(32)36-13-25-10-15-6-16(11-25)8-17(7-15)12-25/h14-20,23,31H,3-13H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/p-1/t15?,16?,17?,18?,19-,20?,23?,25?/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	270	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
					More data for this Ligand-Target Pair