BDBM476993 Inhibitor 13 of SARS-CoV-2 Mpro

SMILES: Cc1scnc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O

InChI Key: InChIKey=RJHJFSODWKKAIP-UHFFFAOYSA-N

Data: 2 IC50  2 EC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 476993   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Replicase polyprotein 1ab (2019-nCoV)	BDBM476993 (Inhibitor 13 of SARS-CoV-2 Mpro) Show SMILES Cc1scnc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C25H18ClN5O4S/c1-14-22(29-13-36-14)12-35-19-6-15(5-17(26)8-19)20-7-16(21-10-28-25(34)30-23(21)32)11-31(24(20)33)18-3-2-4-27-9-18/h2-11,13H,12H2,1H3,(H2,28,30,32,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476993 (Inhibitor 13 of SARS-CoV-2 Mpro) Show SMILES Cc1scnc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C25H18ClN5O4S/c1-14-22(29-13-36-14)12-35-19-6-15(5-17(26)8-19)20-7-16(21-10-28-25(34)30-23(21)32)11-31(24(20)33)18-3-2-4-27-9-18/h2-11,13H,12H2,1H3,(H2,28,30,32,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PubMed	n/a	n/a	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a
Yale University					Assay Description These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...				ACS Med Chem Lett 12: 1325-1332 (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476993 (Inhibitor 13 of SARS-CoV-2 Mpro) Show SMILES Cc1scnc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C25H18ClN5O4S/c1-14-22(29-13-36-14)12-35-19-6-15(5-17(26)8-19)20-7-16(21-10-28-25(34)30-23(21)32)11-31(24(20)33)18-3-2-4-27-9-18/h2-11,13H,12H2,1H3,(H2,28,30,32,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476993 (Inhibitor 13 of SARS-CoV-2 Mpro) Show SMILES Cc1scnc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C25H18ClN5O4S/c1-14-22(29-13-36-14)12-35-19-6-15(5-17(26)8-19)20-7-16(21-10-28-25(34)30-23(21)32)11-31(24(20)33)18-3-2-4-27-9-18/h2-11,13H,12H2,1H3,(H2,28,30,32,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PubMed	n/a	n/a	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a
Yale University					Assay Description These include a rapid screening replicon assay using baby hamster kidney (BHK) cells with noninfectious SARS-CoV-2, in which the spike protein in the...				ACS Med Chem Lett 12: 1325-1332 (2021)
					More data for this Ligand-Target Pair