Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM479497'   

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)	BDBM479497 (ML300-based SC inhibitor 36) Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cn[nH]c2)c1 Show InChI InChI=1S/C24H19ClN6O/c25-20-5-3-4-17(12-20)15-30(21-10-8-18(9-11-21)19-13-26-27-14-19)24(32)16-31-23-7-2-1-6-22(23)28-29-31/h1-14H,15-16H2,(H,26,27)	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
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 (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM479497 (ML300-based SC inhibitor 36) Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cn[nH]c2)c1 Show InChI InChI=1S/C24H19ClN6O/c25-20-5-3-4-17(12-20)15-30(21-10-8-18(9-11-21)19-13-26-27-14-19)24(32)16-31-23-7-2-1-6-22(23)28-29-31/h1-14H,15-16H2,(H,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	334	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)	BDBM479497 (ML300-based SC inhibitor 36) Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cn[nH]c2)c1 Show InChI InChI=1S/C24H19ClN6O/c25-20-5-3-4-17(12-20)15-30(21-10-8-18(9-11-21)19-13-26-27-14-19)24(32)16-31-23-7-2-1-6-22(23)28-29-31/h1-14H,15-16H2,(H,26,27)	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	n/a	n/a	3.31E+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
Replicase polyprotein 1ab (2019-nCoV)	BDBM479497 (ML300-based SC inhibitor 36) Show SMILES Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c2ccc(cc2)-c2cn[nH]c2)c1 Show InChI InChI=1S/C24H19ClN6O/c25-20-5-3-4-17(12-20)15-30(21-10-8-18(9-11-21)19-13-26-27-14-19)24(32)16-31-23-7-2-1-6-22(23)28-29-31/h1-14H,15-16H2,(H,26,27)	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	n/a	n/a	1.98E+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