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BDBM50375237 CHEMBL272114

SMILES: Cn1cnc2cc(C#N)c(c(CN)c12)-c1ccccc1Cl

InChI Key: InChIKey=YJLVMTVZVJSNHG-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 50375237   
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))
BDBM50375237
PNG
(CHEMBL272114)
Show SMILES Cn1cnc2cc(C#N)c(c(CN)c12)-c1ccccc1Cl |(-4.05,-1.64,;-3.57,-.17,;-4.48,1.07,;-3.57,2.32,;-2.11,1.84,;-.78,2.61,;.56,1.84,;1.89,2.61,;3.22,3.38,;.56,.3,;-.78,-.47,;-.78,-2.01,;-2.11,-2.78,;-2.11,.3,;1.89,-.47,;3.22,.3,;4.56,-.47,;4.56,-2.01,;3.22,-2.78,;1.89,-2.01,;.56,-2.78,)|
Show InChI InChI=1S/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3
PDB
MMDB

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CHEMBL
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PC cid
PC sid
PDB
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Similars

AffyNet 
PDB
Article
PubMed
n/an/a 8n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 18: 2362-7 (2008)

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


(Homo sapiens (human))
BDBM50375237
PNG
(CHEMBL272114)
Show SMILES Cn1cnc2cc(C#N)c(c(CN)c12)-c1ccccc1Cl |(-4.05,-1.64,;-3.57,-.17,;-4.48,1.07,;-3.57,2.32,;-2.11,1.84,;-.78,2.61,;.56,1.84,;1.89,2.61,;3.22,3.38,;.56,.3,;-.78,-.47,;-.78,-2.01,;-2.11,-2.78,;-2.11,.3,;1.89,-.47,;3.22,.3,;4.56,-.47,;4.56,-2.01,;3.22,-2.78,;1.89,-2.01,;.56,-2.78,)|
Show InChI InChI=1S/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3
SMPDB pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of DPP8


Bioorg Med Chem Lett 18: 2362-7 (2008)

More data for this
Ligand-Target Pair