Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM479478'   

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 (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479478 (ML300-based SC inhibitor 17) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1ccc[nH]c1=O Show InChI InChI=1S/C24H19N5O2S/c30-23(15-29-22-6-2-1-5-21(22)26-27-29)28(14-17-11-13-32-16-17)19-9-7-18(8-10-19)20-4-3-12-25-24(20)31/h1-13,16H,14-15H2,(H,25,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	780	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM479478 (ML300-based SC inhibitor 17) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1ccc[nH]c1=O Show InChI InChI=1S/C24H19N5O2S/c30-23(15-29-22-6-2-1-5-21(22)26-27-29)28(14-17-11-13-32-16-17)19-9-7-18(8-10-19)20-4-3-12-25-24(20)31/h1-13,16H,14-15H2,(H,25,31)	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	920	n/a	n/a	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description The protease activity and subsequent 10-point IC50 curves were spectroscopically determined using a scaled down, end point assay adapted from a previ...				J Med Chem 64: (2021) Article DOI: 10.1021/acs.jmedchem.1c00598 BindingDB Entry DOI: 10.7270/Q2NV9NCB
					More data for this Ligand-Target Pair