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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-1' and Ligand = 'BDBM50160950'   
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))
BDBM50160950
PNG
((S)-5-{[(Hexyl-methyl-amino)-methyl]-amino}-3-(2-{...)
Show SMILES CCCCCCN(C)CNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C25H40N8O6/c1-5-7-8-9-11-32(4)16-26-15-21(34)18(13-22(35)36)29-24(37)20(6-2)33-12-10-27-23(25(33)38)28-14-19-17(3)30-39-31-19/h10,12,18,20,26H,5-9,11,13-16H2,1-4H3,(H,27,28)(H,29,37)(H,35,36)/t18-,20?/m0/s1
PDB
MMDB

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PC cid
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Similars

Article
PubMed
n/an/a 0.0280n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells


Bioorg Med Chem Lett 15: 1173-80 (2005)

More data for this
Ligand-Target Pair