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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Caspase-3' and Ligand = 'BDBM50340543'   
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))
BDBM50340543
PNG
((S)-1-((1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl)me...)
Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)nn1 |r|
Show InChI InChI=1S/C23H23FN6O5S/c24-7-10-28-13-16(26-27-28)14-29-21-6-5-19(11-20(21)22(31)23(29)32)36(33,34)30-9-2-3-17(30)15-35-18-4-1-8-25-12-18/h1,4-6,8,11-13,17H,2-3,7,9-10,14-15H2/t17-/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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DrugBank
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.5n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human caspase 3 by fluorometric assay


Bioorg Med Chem Lett 21: 2192-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.015
BindingDB Entry DOI: 10.7270/Q2TB176G
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50340543
PNG
((S)-1-((1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl)me...)
Show SMILES FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N2CCC[C@H]2COc2cccnc2)nn1 |r|
Show InChI InChI=1S/C23H23FN6O5S/c24-7-10-28-13-16(26-27-28)14-29-21-6-5-19(11-20(21)22(31)23(29)32)36(33,34)30-9-2-3-17(30)15-35-18-4-1-8-25-12-18/h1,4-6,8,11-13,17H,2-3,7,9-10,14-15H2/t17-/m0/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/an/an/a 350n/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by micropl...


Bioorg Med Chem Lett 21: 2192-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.015
BindingDB Entry DOI: 10.7270/Q2TB176G
More data for this
Ligand-Target Pair