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BDBM50160944 (S)-5-{[(Ethyl-methyl-amino)-methyl]-amino}-3-(2-{3-[(4-methyl-furazan-3-ylmethyl)-amino]-2-oxo-2H-pyrazin-1-yl}-butyrylamino)-4-oxo-pentanoic acid::CHEMBL264344

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

InChI Key: InChIKey=MNAXVQLJZGETJF-LBAUFKAWSA-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 = 50160944   
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))
BDBM50160944
PNG
((S)-5-{[(Ethyl-methyl-amino)-methyl]-amino}-3-(2-{...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN(C)CC)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C21H32N8O6/c1-5-16(20(33)25-14(9-18(31)32)17(30)11-22-12-28(4)6-2)29-8-7-23-19(21(29)34)24-10-15-13(3)26-35-27-15/h7-8,14,16,22H,5-6,9-12H2,1-4H3,(H,23,24)(H,25,33)(H,31,32)/t14-,16?/m0/s1
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 0.0560n/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))
BDBM50160944
PNG
((S)-5-{[(Ethyl-methyl-amino)-methyl]-amino}-3-(2-{...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN(C)CC)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C21H32N8O6/c1-5-16(20(33)25-14(9-18(31)32)17(30)11-22-12-28(4)6-2)29-8-7-23-19(21(29)34)24-10-15-13(3)26-35-27-15/h7-8,14,16,22H,5-6,9-12H2,1-4H3,(H,23,24)(H,25,33)(H,31,32)/t14-,16?/m0/s1
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Article
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-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))
BDBM50160944
PNG
((S)-5-{[(Ethyl-methyl-amino)-methyl]-amino}-3-(2-{...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN(C)CC)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C21H32N8O6/c1-5-16(20(33)25-14(9-18(31)32)17(30)11-22-12-28(4)6-2)29-8-7-23-19(21(29)34)24-10-15-13(3)26-35-27-15/h7-8,14,16,22H,5-6,9-12H2,1-4H3,(H,23,24)(H,25,33)(H,31,32)/t14-,16?/m0/s1
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UniChem

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Article
PubMed
n/an/a 0.540n/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))
BDBM50160944
PNG
((S)-5-{[(Ethyl-methyl-amino)-methyl]-amino}-3-(2-{...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN(C)CC)n1ccnc(NCc2nonc2C)c1=O
Show InChI InChI=1S/C21H32N8O6/c1-5-16(20(33)25-14(9-18(31)32)17(30)11-22-12-28(4)6-2)29-8-7-23-19(21(29)34)24-10-15-13(3)26-35-27-15/h7-8,14,16,22H,5-6,9-12H2,1-4H3,(H,23,24)(H,25,33)(H,31,32)/t14-,16?/m0/s1
PDB
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.0260n/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