BindingDB PrimarySearch

BDBM11243 AG7088::CHEMBL20210::cmdc.202100576, 24f::ethyl (2E,4S)-4-[((2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-{[(5-methylisoxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate::ethyl (2E,4S)-4-[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazol-3-yl)formamido]-4-oxoheptanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate::med.21724, Compound 29

SMILES: CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1

InChI Key: InChIKey=CAYJBRBGZBCZKO-BHGBQCOSSA-N

Data: 1 KI 5 IC50 1 EC50

PDB links: 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 11243
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
3C-like proteinase (3CL-PRO) (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM11243 (AG7088 \| CHEMBL20210 \| cmdc.202100576, 24f \| ethyl...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	>1.00E+4	n/a	n/a	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
Human rhinovirus A protease (Human rhinovirus B)	BDBM11243 (AG7088 \| CHEMBL20210 \| cmdc.202100576, 24f \| ethyl...) Show SMILES Show InChI	MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
University of Alberta Curated by ChEMBL					Assay Description Reversible inhibitory activity of the compound was determined against Protease				Bioorg Med Chem Lett 14: 3655-8 (2004) Article DOI: 10.1016/j.bmcl.2004.05.021 BindingDB Entry DOI: 10.7270/Q22R3R4V
University of Alberta Curated by ChEMBL					More data for this Ligand-Target Pair
Human rhinovirus A protease (Human rhinovirus B)	BDBM11243 (AG7088 \| CHEMBL20210 \| cmdc.202100576, 24f \| ethyl...) Show SMILES Show InChI	MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	5	n/a	n/a	n/a	n/a
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Increased percentage of formazan production in drug treated virus infected cells to equal 50% control drug free uninfected cells on serotype 14				J Med Chem 42: 1213-24 (1999) Article DOI: 10.1021/jm9805384 BindingDB Entry DOI: 10.7270/Q2MW2G9R
Agouron Pharmaceuticals, Inc. Curated by ChEMBL					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM11243 (AG7088 \| CHEMBL20210 \| cmdc.202100576, 24f \| ethyl...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Experimental Drug Development Centre					Assay Description Please point to the patents.				ChemMedChem (2021)
Experimental Drug Development Centre					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-229E)	BDBM11243 (AG7088 \| CHEMBL20210 \| cmdc.202100576, 24f \| ethyl...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	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
3C-like proteinase (3CL-PRO) (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM11243 (AG7088 \| CHEMBL20210 \| cmdc.202100576, 24f \| ethyl...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.0	25
National Taiwan University					Assay Description The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...				Bioorg Med Chem 13: 5240-52 (2005) Article DOI: 10.1016/j.bmc.2005.05.065 BindingDB Entry DOI: 10.7270/Q2VT1Q9R
National Taiwan University					More data for this Ligand-Target Pair
3C-like proteinase (3CL-PRO) (Human SARS coronavirus (SARS-CoV) (Severe acute re...)	BDBM11243 (AG7088 \| CHEMBL20210 \| cmdc.202100576, 24f \| ethyl...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.00E+5	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