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BDBM50160959 (S)-5-{[(Hexyl-methyl-amino)-methyl]-amino}-3-(2-{5-isopropyl-3-[(4-methyl-furazan-3-ylmethyl)-amino]-2-oxo-2H-pyrazin-1-yl}-butyrylamino)-4-oxo-pentanoic acid::CHEMBL180646

SMILES: CCCCCCN(C)CNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cc(nc(NCc2nonc2C)c1=O)C(C)C

InChI Key: InChIKey=QAFBFHNIUINEJN-AJZOCDQUSA-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 = 50160959   
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-3


(Homo sapiens (human))
BDBM50160959
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)n1cc(nc(NCc2nonc2C)c1=O)C(C)C
Show InChI InChI=1S/C28H46N8O6/c1-7-9-10-11-12-35(6)17-29-15-24(37)20(13-25(38)39)32-27(40)23(8-2)36-16-22(18(3)4)31-26(28(36)41)30-14-21-19(5)33-42-34-21/h16,18,20,23,29H,7-15,17H2,1-6H3,(H,30,31)(H,32,40)(H,38,39)/t20-,23?/m0/s1
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PC cid
PC sid
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Article
PubMed
n/an/a 0.0130n/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-1


(Homo sapiens (human))
BDBM50160959
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)n1cc(nc(NCc2nonc2C)c1=O)C(C)C
Show InChI InChI=1S/C28H46N8O6/c1-7-9-10-11-12-35(6)17-29-15-24(37)20(13-25(38)39)32-27(40)23(8-2)36-16-22(18(3)4)31-26(28(36)41)30-14-21-19(5)33-42-34-21/h16,18,20,23,29H,7-15,17H2,1-6H3,(H,30,31)(H,32,40)(H,38,39)/t20-,23?/m0/s1
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UniChem

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Article
PubMed
n/an/a 0.0630n/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))
BDBM50160959
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)n1cc(nc(NCc2nonc2C)c1=O)C(C)C
Show InChI InChI=1S/C28H46N8O6/c1-7-9-10-11-12-35(6)17-29-15-24(37)20(13-25(38)39)32-27(40)23(8-2)36-16-22(18(3)4)31-26(28(36)41)30-14-21-19(5)33-42-34-21/h16,18,20,23,29H,7-15,17H2,1-6H3,(H,30,31)(H,32,40)(H,38,39)/t20-,23?/m0/s1
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Article
PubMed
n/an/a 9n/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-7


(Homo sapiens (human))
BDBM50160959
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)n1cc(nc(NCc2nonc2C)c1=O)C(C)C
Show InChI InChI=1S/C28H46N8O6/c1-7-9-10-11-12-35(6)17-29-15-24(37)20(13-25(38)39)32-27(40)23(8-2)36-16-22(18(3)4)31-26(28(36)41)30-14-21-19(5)33-42-34-21/h16,18,20,23,29H,7-15,17H2,1-6H3,(H,30,31)(H,32,40)(H,38,39)/t20-,23?/m0/s1
PDB
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KEGG

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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.0650n/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