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BDBM11555 (1-phenylcyclopentyl)methanamine::1-METHYLAMINE-1-BENZYL-CYCLOPENTANE::CHEMBL382127::beta-phenethylamine 5

SMILES: NCC1(CCCC1)c1ccccc1

InChI Key: InChIKey=SJWOFBVBNFLWLP-UHFFFAOYSA-N

Data: 4 IC50

PDB links: 1 PDB ID matches this monomer. 1 PDB ID contains this monomer as substructures. 3 PDB IDs contain inhibitors having a similarity of 90% to 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 4 hits for monomerid = 11555   
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))
BDBM11555
PNG
((1-phenylcyclopentyl)methanamine | 1-METHYLAMINE-1...)
Show SMILES NCC1(CCCC1)c1ccccc1
Show InChI InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2
PDB
MMDB

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PC sid
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Article
PubMed
n/an/a 3.30E+4n/an/an/an/a7.425



Santhera Pharmaceuticals



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 370 nm and mea...


Bioorg Med Chem Lett 16: 1744-8 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM11555
PNG
((1-phenylcyclopentyl)methanamine | 1-METHYLAMINE-1...)
Show SMILES NCC1(CCCC1)c1ccccc1
Show InChI InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2
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PubMed
n/an/a 4.00E+4n/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 4 (DPP4)


(Homo sapiens (human))
BDBM11555
PNG
((1-phenylcyclopentyl)methanamine | 1-METHYLAMINE-1...)
Show SMILES NCC1(CCCC1)c1ccccc1
Show InChI InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2
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n/an/a 4.00E+4n/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 IV


(Sus scrofa (pig))
BDBM11555
PNG
((1-phenylcyclopentyl)methanamine | 1-METHYLAMINE-1...)
Show SMILES NCC1(CCCC1)c1ccccc1
Show InChI InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2
PDB
MMDB

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SMPDB pathway
KEGG

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CHEMBL
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PC sid
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PDB
Article
PubMed
n/an/a 3.00E+4n/an/an/an/a7.425



Santhera Pharmaceuticals



Assay Description
The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 370 nm and mea...


Bioorg Med Chem Lett 16: 1744-8 (2006)

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