BDBM496873 indole chloropyridinyl-ester derived, 7b

SMILES: [O-][N+](=O)c1cccc(c1)S(=O)(=O)n1ccc2cc(ccc12)C(=O)Oc1cncc(Cl)c1

InChI Key: InChIKey=LXKXHISGOOZAGB-UHFFFAOYSA-N

Data: 1 IC50  1 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 2 hits for monomerid = 496873   

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)	BDBM496873 (indole chloropyridinyl-ester derived, 7b) Show SMILES [O-][N+](=O)c1cccc(c1)S(=O)(=O)n1ccc2cc(ccc12)C(=O)Oc1cncc(Cl)c1 Show InChI InChI=1S/C20H12ClN3O6S/c21-15-9-17(12-22-11-15)30-20(25)14-4-5-19-13(8-14)6-7-23(19)31(28,29)18-3-1-2-16(10-18)24(26)27/h1-12H	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	6.98E+4	n/a	n/a	n/a	n/a
Purdue University					Assay Description VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...				J Med Chem 64: 14702-14714 (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496873 (indole chloropyridinyl-ester derived, 7b) Show SMILES [O-][N+](=O)c1cccc(c1)S(=O)(=O)n1ccc2cc(ccc12)C(=O)Oc1cncc(Cl)c1 Show InChI InChI=1S/C20H12ClN3O6S/c21-15-9-17(12-22-11-15)30-20(25)14-4-5-19-13(8-14)6-7-23(19)31(28,29)18-3-1-2-16(10-18)24(26)27/h1-12H	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	120	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...				J Med Chem 64: 14702-14714 (2021)
					More data for this Ligand-Target Pair