BDBM50084655 CHEMBL92708::Calpeptin::Z-Leu-Nle-CHO::[(S)-1-((S)-1-Formyl-pentylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester::[1-((S)-(S)-1-Formyl-pentylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester::[1-(1-Formyl-pentylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester::[1-(1-Formyl-pentylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester(calpeptin)::benzyl (S)-4-methyl-1-oxo-1-((S)-1-oxohexan-2-ylamino)pentan-2-ylcarbamate

SMILES: CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O

InChI Key: InChIKey=PGGUOGKHUUUWAF-ROUUACIJSA-N

Data: 1 KI  9 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 11 hits for monomerid = 50084655   

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
Calpain1 (Homo sapiens (Human))	BDBM50084655 (CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...) Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r| Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Queensland Curated by ChEMBL					Assay Description The binding affinity against calpain.				J Med Chem 43: 305-41 (2000) Checked by Author BindingDB Entry DOI: 10.7270/Q2JD4XH4
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50084655 (CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...) Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r| Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.110	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibitory activity against human cathepsin K				Bioorg Med Chem Lett 14: 719-22 (2004) BindingDB Entry DOI: 10.7270/Q2QV3KX1
					More data for this Ligand-Target Pair
Calpain1 (Homo sapiens (Human))	BDBM50084655 (CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...) Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r| Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity evaluated against recombinant human calpain 1				Bioorg Med Chem Lett 7: 539-544 (1997) Article DOI: 10.1016/S0960-894X(97)00063-2 BindingDB Entry DOI: 10.7270/Q2W37WBM
					More data for this Ligand-Target Pair
Calpain1 (Homo sapiens (Human))	BDBM50084655 (CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...) Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r| Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
University of Queensland Curated by ChEMBL					Assay Description Inhibitory activity against Calpain 1 in platelets.				J Med Chem 43: 305-41 (2000) Checked by Author BindingDB Entry DOI: 10.7270/Q2JD4XH4
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50084655 (CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...) Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r| Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	4.81E+3	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)
					More data for this Ligand-Target Pair
Calpain1 (Homo sapiens (Human))	BDBM50084655 (CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...) Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r| Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	52	n/a	n/a	n/a	n/a	n/a	n/a
Universidad de Alcal£ Curated by ChEMBL					Assay Description Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis				Eur J Med Chem 157: 946-959 (2018) Article DOI: 10.1016/j.ejmech.2018.08.045 BindingDB Entry DOI: 10.7270/Q29S1TQ2
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50084655 (CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...) Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r| Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	n/a	n/a	<1.56E+3	n/a	n/a	n/a	n/a
Center for Free-Electron Laser Science					Assay Description Briefly, Vero E6 cells (ATCC CRL-1586) seeded at 3.5 × 104 cells/well in 96-well plates were inoculated with 50 μ l of serial tenfold ...				bioRxiv 2020: (2020) Article DOI: 10.1101/2020.11.12.378422
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50084655 (CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...) Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r| Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	>1.00E+4	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)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50084655 (CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...) Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r| Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.07E+4	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)
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50084655 (CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...) Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r| Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.110	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibiory activity against recombinant human cathepsin K				Bioorg Med Chem Lett 14: 275-8 (2003) BindingDB Entry DOI: 10.7270/Q2GM86PN
					More data for this Ligand-Target Pair
Calpain1 (Homo sapiens (Human))	BDBM50084655 (CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...) Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r| Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Queensland Curated by ChEMBL					Assay Description Inhibitory activity against calpain.				J Med Chem 43: 305-41 (2000) Checked by Author BindingDB Entry DOI: 10.7270/Q2JD4XH4
					More data for this Ligand-Target Pair