Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM479480'   

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...)	BDBM479480 (ML300-based SC inhibitor 19) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1cn[nH]c1 Show InChI InChI=1S/C22H18N6OS/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-9-10-30-15-16)19-7-5-17(6-8-19)18-11-23-24-12-18/h1-12,15H,13-14H2,(H,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	110	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)	BDBM479480 (ML300-based SC inhibitor 19) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1cn[nH]c1 Show InChI InChI=1S/C22H18N6OS/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-9-10-30-15-16)19-7-5-17(6-8-19)18-11-23-24-12-18/h1-12,15H,13-14H2,(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	110	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)	BDBM479480 (ML300-based SC inhibitor 19) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1cn[nH]c1 Show InChI InChI=1S/C22H18N6OS/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-9-10-30-15-16)19-7-5-17(6-8-19)18-11-23-24-12-18/h1-12,15H,13-14H2,(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	n/a	5.76E+3	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description Briefly, Vero E6 ACE2 cells were cultured in 96-well flat-bottom plates at a density of 2 × 104 cells per well. Following infection of the cells with...				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)	BDBM479480 (ML300-based SC inhibitor 19) Show SMILES O=C(Cn1nnc2ccccc12)N(Cc1ccsc1)c1ccc(cc1)-c1cn[nH]c1 Show InChI InChI=1S/C22H18N6OS/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-9-10-30-15-16)19-7-5-17(6-8-19)18-11-23-24-12-18/h1-12,15H,13-14H2,(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	n/a	7.63E+3	n/a	n/a	n/a	n/a
Cleveland Clinic					Assay Description Confluent monolayers of Vero E6 ACE2 cells in 12-well plates were washed once with DMEM and infected with approximately 50 plaque forming units (PFUs...				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