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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Caspase-3' and Ligand = 'BDBM50338491'   
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))
BDBM50338491
PNG
((S)-1-((1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1H...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3cn(nn3)-c3ccc4OCCOc4c3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C25H25N5O7S/c1-35-15-18-3-2-8-30(18)38(33,34)19-5-6-21-20(12-19)24(31)25(32)28(21)13-16-14-29(27-26-16)17-4-7-22-23(11-17)37-10-9-36-22/h4-7,11-12,14,18H,2-3,8-10,13,15H2,1H3/t18-/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
14.5n/an/an/an/an/an/an/an/a



University of Oslo

Curated by ChEMBL


Assay Description
Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 21: 1626-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.110
BindingDB Entry DOI: 10.7270/Q2SJ1MM5
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50338491
PNG
((S)-1-((1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1H...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3cn(nn3)-c3ccc4OCCOc4c3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C25H25N5O7S/c1-35-15-18-3-2-8-30(18)38(33,34)19-5-6-21-20(12-19)24(31)25(32)28(21)13-16-14-29(27-26-16)17-4-7-22-23(11-17)37-10-9-36-22/h4-7,11-12,14,18H,2-3,8-10,13,15H2,1H3/t18-/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/a 17n/an/an/an/an/an/a



University of Oslo

Curated by ChEMBL


Assay Description
Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate


Bioorg Med Chem Lett 21: 1626-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.110
BindingDB Entry DOI: 10.7270/Q2SJ1MM5
More data for this
Ligand-Target Pair