BDBM50069792 (2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-N-[(1S)-1-formylpentyl]-4-methylpentanamide::Acetylleucyl-leucyl-norleucinal::CHEMBL304784::N-acetylleucylleucylnorleucinal

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

InChI Key: InChIKey=FMYKJLXRRQTBOR-BZSNNMDCSA-N

Data: 2 KI  2 IC50

PDB links: 1 PDB ID matches this monomer.

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 5 hits for monomerid = 50069792   

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
Cathepsin B (Homo sapiens (Human))	BDBM50069792 ((2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-N-[(...) Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=O |r| Show InChI InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tennessee Health Science Center Curated by ChEMBL					Assay Description Inhibition of human liver cathepsin B				Bioorg Med Chem Lett 18: 4806-8 (2008) Article DOI: 10.1016/j.bmcl.2008.07.094 BindingDB Entry DOI: 10.7270/Q2V987W2
					More data for this Ligand-Target Pair
Calpain-1 (Sus scrofa (pig))	BDBM50069792 ((2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-N-[(...) Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=O |r| Show InChI InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Tennessee Health Science Center Curated by ChEMBL					Assay Description Inhibition of pig erythrocyte mu-calpain				Bioorg Med Chem Lett 18: 4806-8 (2008) Article DOI: 10.1016/j.bmcl.2008.07.094 BindingDB Entry DOI: 10.7270/Q2V987W2
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50069792 ((2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-N-[(...) Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=O |r| Show InChI InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars		n/a	n/a	8.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Calpain 1/small subunit 1 (Homo sapiens (Human))	BDBM50069792 ((2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-N-[(...) Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=O |r| Show InChI InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
CV Therapeutics Inc. Curated by ChEMBL					Assay Description Inhibitory activity against Calpain I				Bioorg Med Chem Lett 8: 209-14 (1999) BindingDB Entry DOI: 10.7270/Q2XK8DQ8
					More data for this Ligand-Target Pair
Calpain1 (Homo sapiens (Human))	BDBM50069792 ((2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-N-[(...) Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=O |r| Show InChI InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Université Rennes 1 Curated by ChEMBL					Assay Description Inhibitory concentration against Calpain I activity				J Med Chem 48: 330-4 (2005) Article DOI: 10.1021/jm049455f BindingDB Entry DOI: 10.7270/Q2H994PD
					More data for this Ligand-Target Pair