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BDBM50178428 (S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-one::2-AMINO-3-METHYL-1-PYRROLIDIN-1-YL-BUTAN-1-ONE::CHEMBL383705

SMILES: CC(C)[C@H](N)C(=O)N1CCCC1

InChI Key: InChIKey=IHBAVXVTGLANPI-SVGMAFHSNA-N

Data: 1 KI  5 IC50

PDB links: 1 PDB ID matches this monomer.

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 6 hits for monomerid = 50178428   
Target
(Institution)
LigandTarget
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
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50178428
PNG
((S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-on...)
Show SMILES CC(C)[C@H](N)C(=O)N1CCCC1 |r|
Show InChI InChI=1/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/s2
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2.00E+3n/an/an/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to DPP4


J Med Chem 51: 3661-80 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase IX


(Homo sapiens (human))
BDBM50178428
PNG
((S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-on...)
Show SMILES CC(C)[C@H](N)C(=O)N1CCCC1 |r|
Show InChI InChI=1/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/s2
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PubMed
n/an/a 1.13E+4n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of DPP9 (unknown origin)


Bioorg Med Chem Lett 18: 4154-8 (2008)

More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50178428
PNG
((S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-on...)
Show SMILES CC(C)[C@H](N)C(=O)N1CCCC1 |r|
Show InChI InChI=1/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/s2
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n/an/a 5.40E+3n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of DPP4 (unknown origin)


Bioorg Med Chem Lett 18: 4154-8 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase VIII


(Homo sapiens (human))
BDBM50178428
PNG
((S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-on...)
Show SMILES CC(C)[C@H](N)C(=O)N1CCCC1 |r|
Show InChI InChI=1/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/s2
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PubMed
n/an/a 5.20E+3n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of DPP8 (unknown origin)


Bioorg Med Chem Lett 18: 4154-8 (2008)

More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50178428
PNG
((S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-on...)
Show SMILES CC(C)[C@H](N)C(=O)N1CCCC1 |r|
Show InChI InChI=1/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/s2
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n/an/a 3.00E+3n/an/an/an/an/an/a



Santhera Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 16: 1405-9 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50178428
PNG
((S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-on...)
Show SMILES CC(C)[C@H](N)C(=O)N1CCCC1 |r|
Show InChI InChI=1/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/s2
PDB
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Article
PubMed
n/an/a 1.53E+5n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of DPP2 (unknown origin)


Bioorg Med Chem Lett 18: 4154-8 (2008)

More data for this
Ligand-Target Pair