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BDBM50053807 CHEMBL337608::{3-Methyl-1-[1-(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl)-aminooxalyl]-propylcarbamoyl}-butyl)-carbamic acid benzyl ester

SMILES: CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1nc2n(C)c(=O)n(C)c(=O)c2n1C

InChI Key: InChIKey=DOSWSCJFUAOMGE-UHFFFAOYSA-N

Data: 3 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50053807   
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))
BDBM50053807
PNG
(CHEMBL337608 | {3-Methyl-1-[1-(1,3,7-trimethyl-2,6...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1nc2n(C)c(=O)n(C)c(=O)c2n1C
Show InChI InChI=1S/C28H37N7O7/c1-7-18(30-24(37)19(13-16(2)3)31-27(40)42-15-17-11-9-8-10-12-17)22(36)25(38)29-14-20-32-23-21(33(20)4)26(39)35(6)28(41)34(23)5/h8-12,16,18-19H,7,13-15H2,1-6H3,(H,29,38)(H,30,37)(H,31,40)
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PC cid
PC sid
UniChem
Article
PubMed
1.70n/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))
BDBM50053807
PNG
(CHEMBL337608 | {3-Methyl-1-[1-(1,3,7-trimethyl-2,6...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1nc2n(C)c(=O)n(C)c(=O)c2n1C
Show InChI InChI=1S/C28H37N7O7/c1-7-18(30-24(37)19(13-16(2)3)31-27(40)42-15-17-11-9-8-10-12-17)22(36)25(38)29-14-20-32-23-21(33(20)4)26(39)35(6)28(41)34(23)5/h8-12,16,18-19H,7,13-15H2,1-6H3,(H,29,38)(H,30,37)(H,31,40)
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antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
4.60n/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))
BDBM50053807
PNG
(CHEMBL337608 | {3-Methyl-1-[1-(1,3,7-trimethyl-2,6...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1nc2n(C)c(=O)n(C)c(=O)c2n1C
Show InChI InChI=1S/C28H37N7O7/c1-7-18(30-24(37)19(13-16(2)3)31-27(40)42-15-17-11-9-8-10-12-17)22(36)25(38)29-14-20-32-23-21(33(20)4)26(39)35(6)28(41)34(23)5/h8-12,16,18-19H,7,13-15H2,1-6H3,(H,29,38)(H,30,37)(H,31,40)
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PC cid
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UniChem
Article
PubMed
32n/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