BindingDB PrimarySearch

BDBM420296 MPI10::med.21724, Compound 61::peptidomimetic aldehydes 11a::peptidomimetic coronavirus 3CLpro inhibitors 11a

SMILES: O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1

InChI Key: InChIKey=HPKJGHVHQWJOOT-ZJOUEHCJSA-N

Data: 1 KI 6 IC50 3 EC50

PDB links: 2 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 420296
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Replicase polyprotein 1ab (2019-nCoV)	BDBM420296 (Advanced SARS-CoV-2 Inhibitor 11a \| MPI10 \| acs.jm...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PDB UniChem	Article PubMed	30	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University					Assay Description The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...				ChemMedChem (2020) Article DOI: 10.1002/cmdc.202000924
Texas A&M University					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM420296 (Advanced SARS-CoV-2 Inhibitor 11a \| MPI10 \| acs.jm...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PDB UniChem	Article PubMed	n/a	n/a	n/a	n/a	530	n/a	n/a	n/a	n/a
Shanghai Institute of Materia Medica					Assay Description In vitro inhibition of viral main protease inhibitors against SARS-CoV-2. (A and B) Vero E6 cells were treated with a series concentration of indicat...				Science 368: 1331-1335 (2020) Article DOI: 10.1126/science.abb4489 BindingDB Entry DOI: 10.7270/Q27W6FK1
Shanghai Institute of Materia Medica					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM420296 (Advanced SARS-CoV-2 Inhibitor 11a \| MPI10 \| acs.jm...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PDB UniChem	Article PubMed	n/a	n/a	n/a	n/a	720	n/a	n/a	n/a	n/a
Shanghai Institute of Materia Medica					Assay Description In vitro inhibition of viral main protease inhibitors against SARS-CoV-2. (A and B) Vero E6 cells were treated with a series concentration of indicat...				Science 368: 1331-1335 (2020) Article DOI: 10.1126/science.abb4489 BindingDB Entry DOI: 10.7270/Q27W6FK1
Shanghai Institute of Materia Medica					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM420296 (Advanced SARS-CoV-2 Inhibitor 11a \| MPI10 \| acs.jm...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PDB UniChem	Article PubMed	n/a	n/a	50	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
University of Bonn					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM420296 (Advanced SARS-CoV-2 Inhibitor 11a \| MPI10 \| acs.jm...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PDB UniChem	Article PubMed	n/a	n/a	n/a	n/a	420	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
University of Bonn					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM420296 (Advanced SARS-CoV-2 Inhibitor 11a \| MPI10 \| acs.jm...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PDB UniChem		n/a	n/a	0.210	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
TBA					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM420296 (Advanced SARS-CoV-2 Inhibitor 11a \| MPI10 \| acs.jm...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PDB UniChem	PubMed	n/a	n/a	53	n/a	n/a	n/a	n/a	n/a	n/a
A*STAR					Assay Description The assays are from references cited in this article.				Bioorg Med Chem Lett 48: 128263 (2021)
A*STAR					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM420296 (Advanced SARS-CoV-2 Inhibitor 11a \| MPI10 \| acs.jm...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PDB UniChem	PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
A*STAR					Assay Description The assays are from references cited in this article.				Bioorg Med Chem Lett 48: 128263 (2021)
A*STAR					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM420296 (Advanced SARS-CoV-2 Inhibitor 11a \| MPI10 \| acs.jm...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PDB UniChem		n/a	n/a	n/a	n/a	530	n/a	n/a	n/a	n/a
TBA									Citation and Details
TBA					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM420296 (Advanced SARS-CoV-2 Inhibitor 11a \| MPI10 \| acs.jm...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PDB UniChem		n/a	n/a	53	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
TBA					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM420296 (Advanced SARS-CoV-2 Inhibitor 11a \| MPI10 \| acs.jm...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PDB UniChem		n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
TBA					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM420296 (Advanced SARS-CoV-2 Inhibitor 11a \| MPI10 \| acs.jm...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PDB UniChem	Article PubMed	n/a	n/a	53	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Institute of Materia Medica					Assay Description Recombinant SARS-CoV-2 Mpro was expressed and purified from Escherichia coli (E. coli) (18, 25). A fluorescently labeled substrate, MCA-AVLQ SGFR-Lys...				Science 368: 1331-1335 (2020) Article DOI: 10.1126/science.abb4489 BindingDB Entry DOI: 10.7270/Q27W6FK1
Shanghai Institute of Materia Medica					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM420296 (Advanced SARS-CoV-2 Inhibitor 11a \| MPI10 \| acs.jm...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PDB UniChem	PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
A*STAR					Assay Description SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl...				Bioorg Med Chem Lett 48: 128263 (2021)
A*STAR					More data for this Ligand-Target Pair