BDBM429306 indole chloropyridinyl-ester derived, 7a::jm5b01461, Compound 126

SMILES: Clc1cncc(OC(=O)c2ccc3[nH]ccc3c2)c1

InChI Key: InChIKey=TYLOEMFGLQBHPE-UHFFFAOYSA-N

Data: 3 IC50  3 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 7 hits for monomerid = 429306   

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
3C-like proteinase (3CL-PRO) (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM429306 (acs.jmedchem.1c00409_ST.427 | indole chloropyridin...) Show SMILES Clc1cncc(OC(=O)c2ccc3[nH]ccc3c2)c1 Show InChI InChI=1S/C14H9ClN2O2/c15-11-6-12(8-16-7-11)19-14(18)10-1-2-13-9(5-10)3-4-17-13/h1-8,17H	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn					Assay Description This is a review article.				J Med Chem 59: 6595-628 (2016) Article DOI: 10.1021/acs.jmedchem.5b01461 BindingDB Entry DOI: 10.7270/Q2PK0JH1
					More data for this Ligand-Target Pair
3C-like proteinase (3CL-PRO) (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM429306 (acs.jmedchem.1c00409_ST.427 | indole chloropyridin...) Show SMILES Clc1cncc(OC(=O)c2ccc3[nH]ccc3c2)c1 Show InChI InChI=1S/C14H9ClN2O2/c15-11-6-12(8-16-7-11)19-14(18)10-1-2-13-9(5-10)3-4-17-13/h1-8,17H	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.40E+4	n/a	n/a	n/a	n/a
University of Bonn					Assay Description This is a review article.				J Med Chem 59: 6595-628 (2016) Article DOI: 10.1021/acs.jmedchem.5b01461 BindingDB Entry DOI: 10.7270/Q2PK0JH1
					More data for this Ligand-Target Pair
3C-like proteinase (3CL-PRO) (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM429306 (acs.jmedchem.1c00409_ST.427 | indole chloropyridin...) Show SMILES Clc1cncc(OC(=O)c2ccc3[nH]ccc3c2)c1 Show InChI InChI=1S/C14H9ClN2O2/c15-11-6-12(8-16-7-11)19-14(18)10-1-2-13-9(5-10)3-4-17-13/h1-8,17H	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn					Assay Description This is a review article.				Med Res Rev (2020) Article DOI: 10.1002/med.21724 BindingDB Entry DOI: 10.7270/Q2JS9ST6
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM429306 (acs.jmedchem.1c00409_ST.427 | indole chloropyridin...) Show SMILES Clc1cncc(OC(=O)c2ccc3[nH]ccc3c2)c1 Show InChI InChI=1S/C14H9ClN2O2/c15-11-6-12(8-16-7-11)19-14(18)10-1-2-13-9(5-10)3-4-17-13/h1-8,17H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MCE PC cid PC sid UniChem		n/a	n/a	1.93E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM429306 (acs.jmedchem.1c00409_ST.427 | indole chloropyridin...) Show SMILES Clc1cncc(OC(=O)c2ccc3[nH]ccc3c2)c1 Show InChI InChI=1S/C14H9ClN2O2/c15-11-6-12(8-16-7-11)19-14(18)10-1-2-13-9(5-10)3-4-17-13/h1-8,17H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MCE PC cid PC sid UniChem	PubMed	n/a	n/a	310	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
Replicase polyprotein 1ab (2019-nCoV)	BDBM429306 (acs.jmedchem.1c00409_ST.427 | indole chloropyridin...) Show SMILES Clc1cncc(OC(=O)c2ccc3[nH]ccc3c2)c1 Show InChI InChI=1S/C14H9ClN2O2/c15-11-6-12(8-16-7-11)19-14(18)10-1-2-13-9(5-10)3-4-17-13/h1-8,17H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MCE PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	4.37E+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
3C-like proteinase (3CL-PRO) (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM429306 (acs.jmedchem.1c00409_ST.427 | indole chloropyridin...) Show SMILES Clc1cncc(OC(=O)c2ccc3[nH]ccc3c2)c1 Show InChI InChI=1S/C14H9ClN2O2/c15-11-6-12(8-16-7-11)19-14(18)10-1-2-13-9(5-10)3-4-17-13/h1-8,17H	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.40E+4	n/a	n/a	n/a	n/a
University of Bonn					Assay Description This is a review article.				Med Res Rev (2020) Article DOI: 10.1002/med.21724 BindingDB Entry DOI: 10.7270/Q2JS9ST6
					More data for this Ligand-Target Pair