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BDBM50435982 CHEMBL2391856

SMILES: COC[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1)OCCOCCOCCOCCO

InChI Key: InChIKey=LFWWHMQTYPOGNR-LQKAMQBPNA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50435982   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Caspase-3


(Homo sapiens (Human))
BDBM50435982
PNG
(CHEMBL2391856)
Show SMILES COC[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1)OCCOCCOCCOCCO
Show InChI InChI=1/C22H32N2O10S/c1-30-15-16-12-17(34-11-10-33-9-8-32-7-6-31-5-4-25)14-24(16)35(28,29)18-2-3-20-19(13-18)21(26)22(27)23-20/h2-3,13,16-17,25H,4-12,14-15H2,1H3,(H,23,26,27)/t16-,17+/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>5.00E+5n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-3 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substra...


Eur J Med Chem 64: 562-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.04.011
BindingDB Entry DOI: 10.7270/Q27W6DKM
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50435982
PNG
(CHEMBL2391856)
Show SMILES COC[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc2NC(=O)C(=O)c2c1)OCCOCCOCCOCCO
Show InChI InChI=1/C22H32N2O10S/c1-30-15-16-12-17(34-11-10-33-9-8-32-7-6-31-5-4-25)14-24(16)35(28,29)18-2-3-20-19(13-18)21(26)22(27)23-20/h2-3,13,16-17,25H,4-12,14-15H2,1H3,(H,23,26,27)/t16-,17+/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>5.00E+5n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase-7 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substra...


Eur J Med Chem 64: 562-78 (2013)


Article DOI: 10.1016/j.ejmech.2013.04.011
BindingDB Entry DOI: 10.7270/Q27W6DKM
More data for this
Ligand-Target Pair