BDBM50053834 CHEMBL413308::[1-(1-Benzyl-2-{2-hydroxy-2-[3-(3-trifluoromethyl-phenoxy)-phenyl]-ethylcarbamoyl}-2-oxo-ethylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester

SMILES: CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(Oc2cccc(c2)C(F)(F)F)c1

InChI Key: InChIKey=MDMSJUTXKFAZPC-UHFFFAOYSA-N

Data: 3 KI

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 3 hits for monomerid = 50053834   

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 (Bos taurus (bovine))	BDBM50053834 (CHEMBL413308 | [1-(1-Benzyl-2-{2-hydroxy-2-[3-(3-t...) Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(Oc2cccc(c2)C(F)(F)F)c1 Show InChI InChI=1S/C39H40F3N3O7/c1-25(2)19-33(45-38(50)51-24-27-13-7-4-8-14-27)36(48)44-32(20-26-11-5-3-6-12-26)35(47)37(49)43-23-34(46)28-15-9-17-30(21-28)52-31-18-10-16-29(22-31)39(40,41)42/h3-18,21-22,25,32-34,46H,19-20,23-24H2,1-2H3,(H,43,49)(H,44,48)(H,45,50)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
School of Chemistry and Biochemistry Curated by ChEMBL					Assay Description Inhibition of bovine cathepsin B				J Med Chem 39: 4089-98 (1996) Article DOI: 10.1021/jm950541c BindingDB Entry DOI: 10.7270/Q2TX3DGR
					More data for this Ligand-Target Pair
Calpain-1 catalytic subunit (Homo sapiens (Human))	BDBM50053834 (CHEMBL413308 | [1-(1-Benzyl-2-{2-hydroxy-2-[3-(3-t...) Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(Oc2cccc(c2)C(F)(F)F)c1 Show InChI InChI=1S/C39H40F3N3O7/c1-25(2)19-33(45-38(50)51-24-27-13-7-4-8-14-27)36(48)44-32(20-26-11-5-3-6-12-26)35(47)37(49)43-23-34(46)28-15-9-17-30(21-28)52-31-18-10-16-29(22-31)39(40,41)42/h3-18,21-22,25,32-34,46H,19-20,23-24H2,1-2H3,(H,43,49)(H,44,48)(H,45,50)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
School of Chemistry and Biochemistry Curated by ChEMBL					Assay Description Inhibition of the cysteine protease human Calpain 1				J Med Chem 39: 4089-98 (1996) Article DOI: 10.1021/jm950541c BindingDB Entry DOI: 10.7270/Q2TX3DGR
					More data for this Ligand-Target Pair
Calpain-2 catalytic subunit (Homo sapiens (Human))	BDBM50053834 (CHEMBL413308 | [1-(1-Benzyl-2-{2-hydroxy-2-[3-(3-t...) Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(Oc2cccc(c2)C(F)(F)F)c1 Show InChI InChI=1S/C39H40F3N3O7/c1-25(2)19-33(45-38(50)51-24-27-13-7-4-8-14-27)36(48)44-32(20-26-11-5-3-6-12-26)35(47)37(49)43-23-34(46)28-15-9-17-30(21-28)52-31-18-10-16-29(22-31)39(40,41)42/h3-18,21-22,25,32-34,46H,19-20,23-24H2,1-2H3,(H,43,49)(H,44,48)(H,45,50)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
School of Chemistry and Biochemistry Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of Cysteine protease Calpain 2				J Med Chem 39: 4089-98 (1996) Article DOI: 10.1021/jm950541c BindingDB Entry DOI: 10.7270/Q2TX3DGR
					More data for this Ligand-Target Pair