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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-3' and Ligand = 'BDBM50257299'   
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))
BDBM50257299
PNG
((S)-4-{5-[1-(2-Methoxymethylpyrrolidinyl)sulfonyl]...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(CCCCOS(=O)(=O)c3ccc(C)cc3)C(=O)C(=O)c2c1 |r|
Show InChI InChI=1S/C25H30N2O8S2/c1-18-7-9-20(10-8-18)37(32,33)35-15-4-3-13-26-23-12-11-21(16-22(23)24(28)25(26)29)36(30,31)27-14-5-6-19(27)17-34-2/h7-12,16,19H,3-6,13-15,17H2,1-2H3/t19-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 56n/an/an/an/an/an/a



Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3


Bioorg Med Chem 17: 2680-8 (2009)


Article DOI: 10.1016/j.bmc.2009.02.048
BindingDB Entry DOI: 10.7270/Q25Q4W0P
More data for this
Ligand-Target Pair