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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Caspase-1' and Ligand = 'BDBM50291985'   
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))
BDBM50291985
PNG
(3-{[1-(2-Benzyloxycarbonylamino-3-methyl-butyryl)-...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCCC1C(=O)N[C@@H](CC(O)=O)C(=O)COc1cc(nn1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C34H38F3N5O8/c1-21(2)30(39-33(48)50-19-22-11-5-3-6-12-22)32(47)41-16-10-9-15-25(41)31(46)38-24(17-29(44)45)26(43)20-49-28-18-27(34(35,36)37)40-42(28)23-13-7-4-8-14-23/h3-8,11-14,18,21,24-25,30H,9-10,15-17,19-20H2,1-2H3,(H,38,46)(H,39,48)(H,44,45)/t24-,25?,30-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/an/an/an/an/a 2.71E+5n/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against caspase-1


Citation and Details
More data for this
Ligand-Target Pair