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BDBM50053851 (3-Methyl-1-{1-[3-(3,4,4a,8a-tetrahydro-2H-quinolin-1-yl)-propylaminooxalyl]-propylcarbamoyl}-butyl)-carbamic acid benzyl ester::CHEMBL337635

SMILES: CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCCC2C=CC=CC12

InChI Key: InChIKey=BPXIXWUDIQQWFO-UHFFFAOYSA-N

Data: 3 KI

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

Found 3 hits for monomerid = 50053851   
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
Cathepsin B


(Bos taurus (bovine))
BDBM50053851
PNG
((3-Methyl-1-{1-[3-(3,4,4a,8a-tetrahydro-2H-quinoli...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCCC2C=CC=CC12 |c:36,38|
Show InChI InChI=1S/C31H44N4O5/c1-4-25(28(36)30(38)32-17-11-19-35-18-10-15-24-14-8-9-16-27(24)35)33-29(37)26(20-22(2)3)34-31(39)40-21-23-12-6-5-7-13-23/h5-9,12-14,16,22,24-27H,4,10-11,15,17-21H2,1-3H3,(H,32,38)(H,33,37)(H,34,39)
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0940n/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))
BDBM50053851
PNG
((3-Methyl-1-{1-[3-(3,4,4a,8a-tetrahydro-2H-quinoli...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCCC2C=CC=CC12 |c:36,38|
Show InChI InChI=1S/C31H44N4O5/c1-4-25(28(36)30(38)32-17-11-19-35-18-10-15-24-14-8-9-16-27(24)35)33-29(37)26(20-22(2)3)34-31(39)40-21-23-12-6-5-7-13-23/h5-9,12-14,16,22,24-27H,4,10-11,15,17-21H2,1-3H3,(H,32,38)(H,33,37)(H,34,39)
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antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
0.200n/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
Calpain1/2


(Homo sapiens (Human))
BDBM50053851
PNG
((3-Methyl-1-{1-[3-(3,4,4a,8a-tetrahydro-2H-quinoli...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCCC2C=CC=CC12 |c:36,38|
Show InChI InChI=1S/C31H44N4O5/c1-4-25(28(36)30(38)32-17-11-19-35-18-10-15-24-14-8-9-16-27(24)35)33-29(37)26(20-22(2)3)34-31(39)40-21-23-12-6-5-7-13-23/h5-9,12-14,16,22,24-27H,4,10-11,15,17-21H2,1-3H3,(H,32,38)(H,33,37)(H,34,39)
PDB
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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.370n/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