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BDBM50160977 (S)-5-[(1,3-Dihydro-isoindol-2-ylmethyl)-amino]-3-(2-{3-[(4-methyl-furazan-3-ylmethyl)-amino]-2-oxo-2H-pyrazin-1-yl}-butyrylamino)-4-oxo-pentanoic acid::CHEMBL367356

SMILES: CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN1Cc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O

InChI Key: InChIKey=HDXDXAKYCMKPSF-ZQRQZVKFSA-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 = 50160977   
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))
BDBM50160977
PNG
((S)-5-[(1,3-Dihydro-isoindol-2-ylmethyl)-amino]-3-...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN1Cc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C26H32N8O6/c1-3-21(34-9-8-28-24(26(34)39)29-11-20-16(2)31-40-32-20)25(38)30-19(10-23(36)37)22(35)12-27-15-33-13-17-6-4-5-7-18(17)14-33/h4-9,19,21,27H,3,10-15H2,1-2H3,(H,28,29)(H,30,38)(H,36,37)/t19-,21?/m0/s1
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PC cid
PC sid
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Article
PubMed
n/an/a 0.00870n/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-8


(Homo sapiens (human))
BDBM50160977
PNG
((S)-5-[(1,3-Dihydro-isoindol-2-ylmethyl)-amino]-3-...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN1Cc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C26H32N8O6/c1-3-21(34-9-8-28-24(26(34)39)29-11-20-16(2)31-40-32-20)25(38)30-19(10-23(36)37)22(35)12-27-15-33-13-17-6-4-5-7-18(17)14-33/h4-9,19,21,27H,3,10-15H2,1-2H3,(H,28,29)(H,30,38)(H,36,37)/t19-,21?/m0/s1
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Article
PubMed
n/an/a 4.30n/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
Caspase-3


(Homo sapiens (human))
BDBM50160977
PNG
((S)-5-[(1,3-Dihydro-isoindol-2-ylmethyl)-amino]-3-...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN1Cc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C26H32N8O6/c1-3-21(34-9-8-28-24(26(34)39)29-11-20-16(2)31-40-32-20)25(38)30-19(10-23(36)37)22(35)12-27-15-33-13-17-6-4-5-7-18(17)14-33/h4-9,19,21,27H,3,10-15H2,1-2H3,(H,28,29)(H,30,38)(H,36,37)/t19-,21?/m0/s1
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Article
PubMed
n/an/a 0.0140n/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-7


(Homo sapiens (human))
BDBM50160977
PNG
((S)-5-[(1,3-Dihydro-isoindol-2-ylmethyl)-amino]-3-...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN1Cc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C26H32N8O6/c1-3-21(34-9-8-28-24(26(34)39)29-11-20-16(2)31-40-32-20)25(38)30-19(10-23(36)37)22(35)12-27-15-33-13-17-6-4-5-7-18(17)14-33/h4-9,19,21,27H,3,10-15H2,1-2H3,(H,28,29)(H,30,38)(H,36,37)/t19-,21?/m0/s1
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UniChem

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Article
PubMed
n/an/a 0.130n/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