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BDBM50053857 (1-{1-[2-Hydroxy-2-(4-phenoxy-phenyl)-ethylaminooxalyl]-propylcarbamoyl}-3-methyl-butyl)-carbamic acid benzyl ester::CHEMBL131002

SMILES: CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(Oc2ccccc2)cc1

InChI Key: InChIKey=JFFBDCJEPWDUJE-UHFFFAOYSA-N

Data: 3 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50053857   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Calpain1/2


(Homo sapiens (Human))
BDBM50053857
PNG
((1-{1-[2-Hydroxy-2-(4-phenoxy-phenyl)-ethylaminoox...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C33H39N3O7/c1-4-27(35-31(39)28(19-22(2)3)36-33(41)42-21-23-11-7-5-8-12-23)30(38)32(40)34-20-29(37)24-15-17-26(18-16-24)43-25-13-9-6-10-14-25/h5-18,22,27-29,37H,4,19-21H2,1-3H3,(H,34,40)(H,35,39)(H,36,41)
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PC cid
PC sid
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Article
PubMed
0.100n/an/an/an/an/an/an/an/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
Cathepsin B


(Bos taurus (bovine))
BDBM50053857
PNG
((1-{1-[2-Hydroxy-2-(4-phenoxy-phenyl)-ethylaminoox...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C33H39N3O7/c1-4-27(35-31(39)28(19-22(2)3)36-33(41)42-21-23-11-7-5-8-12-23)30(38)32(40)34-20-29(37)24-15-17-26(18-16-24)43-25-13-9-6-10-14-25/h5-18,22,27-29,37H,4,19-21H2,1-3H3,(H,34,40)(H,35,39)(H,36,41)
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0.210n/an/an/an/an/an/an/an/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-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50053857
PNG
((1-{1-[2-Hydroxy-2-(4-phenoxy-phenyl)-ethylaminoox...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C33H39N3O7/c1-4-27(35-31(39)28(19-22(2)3)36-33(41)42-21-23-11-7-5-8-12-23)30(38)32(40)34-20-29(37)24-15-17-26(18-16-24)43-25-13-9-6-10-14-25/h5-18,22,27-29,37H,4,19-21H2,1-3H3,(H,34,40)(H,35,39)(H,36,41)
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KEGG

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B.MOAD
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.290n/an/an/an/an/an/an/an/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