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BDBM50160988 (S)-5-Benzylsulfanyl-3-{2-[3-(3-methoxy-propylamino)-2-oxo-2H-pyrazin-1-yl]-butyrylamino}-4-oxo-pentanoic acid::CHEMBL359643

SMILES: CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCCCOC)c1=O

InChI Key: InChIKey=HIBILFREOVFCHQ-OYKVQYDMSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50160988   
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-1


(Homo sapiens (human))
BDBM50160988
PNG
((S)-5-Benzylsulfanyl-3-{2-[3-(3-methoxy-propylamin...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCCCOC)c1=O
Show InChI InChI=1S/C24H32N4O6S/c1-3-19(28-12-11-26-22(24(28)33)25-10-7-13-34-2)23(32)27-18(14-21(30)31)20(29)16-35-15-17-8-5-4-6-9-17/h4-6,8-9,11-12,18-19H,3,7,10,13-16H2,1-2H3,(H,25,26)(H,27,32)(H,30,31)/t18-,19?/m0/s1
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Article
PubMed
n/an/a 0.920n/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
Caspase-7


(Homo sapiens (human))
BDBM50160988
PNG
((S)-5-Benzylsulfanyl-3-{2-[3-(3-methoxy-propylamin...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCCCOC)c1=O
Show InChI InChI=1S/C24H32N4O6S/c1-3-19(28-12-11-26-22(24(28)33)25-10-7-13-34-2)23(32)27-18(14-21(30)31)20(29)16-35-15-17-8-5-4-6-9-17/h4-6,8-9,11-12,18-19H,3,7,10,13-16H2,1-2H3,(H,25,26)(H,27,32)(H,30,31)/t18-,19?/m0/s1
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Article
PubMed
n/an/a 9.70n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells


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

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM50160988
PNG
((S)-5-Benzylsulfanyl-3-{2-[3-(3-methoxy-propylamin...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCCCOC)c1=O
Show InChI InChI=1S/C24H32N4O6S/c1-3-19(28-12-11-26-22(24(28)33)25-10-7-13-34-2)23(32)27-18(14-21(30)31)20(29)16-35-15-17-8-5-4-6-9-17/h4-6,8-9,11-12,18-19H,3,7,10,13-16H2,1-2H3,(H,25,26)(H,27,32)(H,30,31)/t18-,19?/m0/s1
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Article
PubMed
n/an/a 0.0710n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells


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

More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM50160988
PNG
((S)-5-Benzylsulfanyl-3-{2-[3-(3-methoxy-propylamin...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCCCOC)c1=O
Show InChI InChI=1S/C24H32N4O6S/c1-3-19(28-12-11-26-22(24(28)33)25-10-7-13-34-2)23(32)27-18(14-21(30)31)20(29)16-35-15-17-8-5-4-6-9-17/h4-6,8-9,11-12,18-19H,3,7,10,13-16H2,1-2H3,(H,25,26)(H,27,32)(H,30,31)/t18-,19?/m0/s1
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PC sid
UniChem

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Article
PubMed
n/an/a 7.70n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells


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

More data for this
Ligand-Target Pair