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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Caspase-3' and Ligand = 'BDBM50326100'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Caspase-3


(Homo sapiens (Human))
BDBM50326100
PNG
((S)-3-(((9H-fluoren-9-yl)methoxy)carbonylamino)-5-...)
Show SMILES OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C=CS(=O)(=O)c1ccccc1 |r,w:24.27|
Show InChI InChI=1S/C26H23NO6S/c28-25(29)16-18(14-15-34(31,32)19-8-2-1-3-9-19)27-26(30)33-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-15,18,24H,16-17H2,(H,27,30)(H,28,29)/t18-/m1/s1
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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.62E+4n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-3 expressed in Saccharomyces cerevisiae CG379 assessed as growth stimulation after 2 days


Eur J Med Chem 46: 2141-6 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.067
BindingDB Entry DOI: 10.7270/Q2QV3MW0
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50326100
PNG
((S)-3-(((9H-fluoren-9-yl)methoxy)carbonylamino)-5-...)
Show SMILES OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc12)C=CS(=O)(=O)c1ccccc1 |r,w:24.27|
Show InChI InChI=1S/C26H23NO6S/c28-25(29)16-18(14-15-34(31,32)19-8-2-1-3-9-19)27-26(30)33-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-15,18,24H,16-17H2,(H,27,30)(H,28,29)/t18-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.28E+5n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-methylcoumarin release


Eur J Med Chem 45: 3858-63 (2010)


Article DOI: 10.1016/j.ejmech.2010.05.039
BindingDB Entry DOI: 10.7270/Q2X63N59
More data for this
Ligand-Target Pair