BDBM496876 indole chloropyridinyl-ester derived, 7e

SMILES: Clc1cncc(OC(=O)c2cccc3n(CC=C)cc(CC=C)c23)c1

InChI Key: InChIKey=KZAVRKCUYNPFSL-UHFFFAOYSA-N

Data: 1 IC50  1 EC50

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 = 496876   

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)	BDBM496876 (indole chloropyridinyl-ester derived, 7e) Show SMILES Clc1cncc(OC(=O)c2cccc3n(CC=C)cc(CC=C)c23)c1 Show InChI InChI=1S/C20H17ClN2O2/c1-3-6-14-13-23(9-4-2)18-8-5-7-17(19(14)18)20(24)25-16-10-15(21)11-22-12-16/h3-5,7-8,10-13H,1-2,6,9H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	1.15E+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)	BDBM496876 (indole chloropyridinyl-ester derived, 7e) Show SMILES Clc1cncc(OC(=O)c2cccc3n(CC=C)cc(CC=C)c23)c1 Show InChI InChI=1S/C20H17ClN2O2/c1-3-6-14-13-23(9-4-2)18-8-5-7-17(19(14)18)20(24)25-16-10-15(21)11-22-12-16/h3-5,7-8,10-13H,1-2,6,9H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	380	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