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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-3' and Ligand = 'BDBM50116265'   
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))
BDBM50116265
PNG
((S)-3-({(S)-(S)-5-[(S)-2-((S)-Acetyl-methyl-amino)...)
Show SMILES CC[C@H](C)[C@H](N(C)C(C)=O)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)N[C@@H](CC(O)=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C33H37N5O7S/c1-5-17(2)27(37(4)18(3)39)31(44)34-22-14-13-19-9-8-10-20-15-24(38(28(19)20)33(22)45)30(43)35-23(16-26(40)41)29(42)32-36-21-11-6-7-12-25(21)46-32/h6-12,17,22-24,27H,5,13-16H2,1-4H3,(H,34,44)(H,35,43)(H,40,41)/t17-,22-,23-,24-,27-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
143n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for its inhibition against Caspase-3


Bioorg Med Chem Lett 12: 2197-200 (2002)


BindingDB Entry DOI: 10.7270/Q2WH2P9X
More data for this
Ligand-Target Pair