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BDBM50160980 (S)-5-Benzylsulfanyl-4-oxo-3-(2-{2-oxo-3-[(5-phenyl-[1,3,4]oxadiazol-2-ylmethyl)-amino]-2H-pyrazin-1-yl}-butyrylamino)-pentanoic acid::CHEMBL220238

SMILES: CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nnc(o2)-c2ccccc2)c1=O

InChI Key: InChIKey=JPCVJWQLKRHLRX-HMTLIYDFSA-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 = 50160980   
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-7


(Homo sapiens (human))
BDBM50160980
PNG
((S)-5-Benzylsulfanyl-4-oxo-3-(2-{2-oxo-3-[(5-pheny...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nnc(o2)-c2ccccc2)c1=O
Show InChI InChI=1S/C29H30N6O6S/c1-2-22(27(39)32-21(15-25(37)38)23(36)18-42-17-19-9-5-3-6-10-19)35-14-13-30-26(29(35)40)31-16-24-33-34-28(41-24)20-11-7-4-8-12-20/h3-14,21-22H,2,15-18H2,1H3,(H,30,31)(H,32,39)(H,37,38)/t21-,22?/m0/s1
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PubMed
n/an/a>10n/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-1


(Homo sapiens (human))
BDBM50160980
PNG
((S)-5-Benzylsulfanyl-4-oxo-3-(2-{2-oxo-3-[(5-pheny...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nnc(o2)-c2ccccc2)c1=O
Show InChI InChI=1S/C29H30N6O6S/c1-2-22(27(39)32-21(15-25(37)38)23(36)18-42-17-19-9-5-3-6-10-19)35-14-13-30-26(29(35)40)31-16-24-33-34-28(41-24)20-11-7-4-8-12-20/h3-14,21-22H,2,15-18H2,1H3,(H,30,31)(H,32,39)(H,37,38)/t21-,22?/m0/s1
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UniChem

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Article
PubMed
n/an/a 0.980n/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-3


(Homo sapiens (human))
BDBM50160980
PNG
((S)-5-Benzylsulfanyl-4-oxo-3-(2-{2-oxo-3-[(5-pheny...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nnc(o2)-c2ccccc2)c1=O
Show InChI InChI=1S/C29H30N6O6S/c1-2-22(27(39)32-21(15-25(37)38)23(36)18-42-17-19-9-5-3-6-10-19)35-14-13-30-26(29(35)40)31-16-24-33-34-28(41-24)20-11-7-4-8-12-20/h3-14,21-22H,2,15-18H2,1H3,(H,30,31)(H,32,39)(H,37,38)/t21-,22?/m0/s1
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UniChem

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Article
PubMed
n/an/a 0.310n/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))
BDBM50160980
PNG
((S)-5-Benzylsulfanyl-4-oxo-3-(2-{2-oxo-3-[(5-pheny...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nnc(o2)-c2ccccc2)c1=O
Show InChI InChI=1S/C29H30N6O6S/c1-2-22(27(39)32-21(15-25(37)38)23(36)18-42-17-19-9-5-3-6-10-19)35-14-13-30-26(29(35)40)31-16-24-33-34-28(41-24)20-11-7-4-8-12-20/h3-14,21-22H,2,15-18H2,1H3,(H,30,31)(H,32,39)(H,37,38)/t21-,22?/m0/s1
PDB
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PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 4.90n/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