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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Caspase-1' and Ligand = 'BDBM10320'   
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-1


(Homo sapiens (Human))
BDBM10320
PNG
((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/s2
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Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Washington University School of Medicine



Assay Description
The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...


J Med Chem 48: 7637-47 (2005)


Article DOI: 10.1021/jm0506625
BindingDB Entry DOI: 10.7270/Q2V40SDN
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM10320
PNG
((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/s2
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Article
PubMed
n/an/a>5.00E+5n/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1 assessed as accumulation of cleaved fluorogenic 7-amino-4-methylcoumarin after 10 mins


J Med Chem 52: 3484-95 (2009)


Article DOI: 10.1021/jm8015014
BindingDB Entry DOI: 10.7270/Q2FN163D
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM10320
PNG
((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/s2
PDB
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NCI pathway
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PC sid
PDB
UniChem

Patents


Similars

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



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Inhibition of caspase 1


J Med Chem 49: 6704-15 (2006)


Article DOI: 10.1021/jm051217c
BindingDB Entry DOI: 10.7270/Q2513XV1
More data for this
Ligand-Target Pair