Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM476944'   

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)	BDBM476944 (SARS-CoV-2 3CLpro Inhibitors 2i | SARS-CoV-2 3CLpr...) Show SMILES CCCCCC12CCC(COC(=O)N[C@@H](CC(C)C)C(=O)NC(CC3CCNC3=O)C=O)(CC1)CC2 |r| Show InChI InChI=1S/C28H47N3O5/c1-4-5-6-8-27-9-12-28(13-10-27,14-11-27)19-36-26(35)31-23(16-20(2)3)25(34)30-22(18-32)17-21-7-15-29-24(21)33/h18,20-23H,4-17,19H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)/t21?,22?,23-,27?,28?/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
Replicase polyprotein 1ab (2019-nCoV)	BDBM476944 (SARS-CoV-2 3CLpro Inhibitors 2i | SARS-CoV-2 3CLpr...) Show SMILES CCCCCC12CCC(COC(=O)N[C@@H](CC(C)C)C(=O)NC(CC3CCNC3=O)C=O)(CC1)CC2 |r| Show InChI InChI=1S/C28H47N3O5/c1-4-5-6-8-27-9-12-28(13-10-27,14-11-27)19-36-26(35)31-23(16-20(2)3)25(34)30-22(18-32)17-21-7-15-29-24(21)33/h18,20-23H,4-17,19H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)/t21?,22?,23-,27?,28?/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	310	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