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BDBM50333184 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxic acid::5-(aminomethyl)-6-isobutyl-2-methyl-4-p-tolylnicotinic acid::CHEMBL1614729::CHEMBL1614729 (14)

SMILES: CC(C)Cc1nc(C)c(C(O)=O)c(-c2ccc(C)cc2)c1CN

InChI Key: InChIKey=NOAXOYPKZRNSHN-UHFFFAOYSA-N

Data: 6 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 = 50333184   
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
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50333184
PNG
(5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-m...)
Show SMILES CC(C)Cc1nc(C)c(C(O)=O)c(-c2ccc(C)cc2)c1CN
Show InChI InChI=1S/C19H24N2O2/c1-11(2)9-16-15(10-20)18(14-7-5-12(3)6-8-14)17(19(22)23)13(4)21-16/h5-8,11H,9-10,20H2,1-4H3,(H,22,23)
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n/an/a 18n/an/an/an/an/an/a



China Pharmaceutical University



Assay Description
The HypoGen module in DS2.5 was employed to produce pharmaphores with the training set compounds.


Chem Biol Drug Des 84: 364-77 (2014)

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


(Homo sapiens (human))
BDBM50333184
PNG
(5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-m...)
Show SMILES CC(C)Cc1nc(C)c(C(O)=O)c(-c2ccc(C)cc2)c1CN
Show InChI InChI=1S/C19H24N2O2/c1-11(2)9-16-15(10-20)18(14-7-5-12(3)6-8-14)17(19(22)23)13(4)21-16/h5-8,11H,9-10,20H2,1-4H3,(H,22,23)
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n/an/a 18n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of DDP4 in human Caco2 cells after 60 mins by spectrophotometry


Bioorg Med Chem 19: 172-85 (2011)

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


(Homo sapiens (human))
BDBM50333184
PNG
(5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-m...)
Show SMILES CC(C)Cc1nc(C)c(C(O)=O)c(-c2ccc(C)cc2)c1CN
Show InChI InChI=1S/C19H24N2O2/c1-11(2)9-16-15(10-20)18(14-7-5-12(3)6-8-14)17(19(22)23)13(4)21-16/h5-8,11H,9-10,20H2,1-4H3,(H,22,23)
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n/an/a 3.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged human DPP9 expressed in human 293F cells after 90 mins


J Med Chem 54: 831-50 (2012)

More data for this
Ligand-Target Pair
Dipeptidyl peptidase II


(Rattus norvegicus)
BDBM50333184
PNG
(5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-m...)
Show SMILES CC(C)Cc1nc(C)c(C(O)=O)c(-c2ccc(C)cc2)c1CN
Show InChI InChI=1S/C19H24N2O2/c1-11(2)9-16-15(10-20)18(14-7-5-12(3)6-8-14)17(19(22)23)13(4)21-16/h5-8,11H,9-10,20H2,1-4H3,(H,22,23)
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n/an/a 5.60E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of rat kidney DPP2 after 60 mins


J Med Chem 54: 831-50 (2012)

More data for this
Ligand-Target Pair
Dipeptidyl peptidase VIII


(Homo sapiens (human))
BDBM50333184
PNG
(5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-m...)
Show SMILES CC(C)Cc1nc(C)c(C(O)=O)c(-c2ccc(C)cc2)c1CN
Show InChI InChI=1S/C19H24N2O2/c1-11(2)9-16-15(10-20)18(14-7-5-12(3)6-8-14)17(19(22)23)13(4)21-16/h5-8,11H,9-10,20H2,1-4H3,(H,22,23)
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PubMed
n/an/a 1.10E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged human DPP8 expressed in human 293F cells after 90 mins


J Med Chem 54: 831-50 (2012)

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


(Homo sapiens (human))
BDBM50333184
PNG
(5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-m...)
Show SMILES CC(C)Cc1nc(C)c(C(O)=O)c(-c2ccc(C)cc2)c1CN
Show InChI InChI=1S/C19H24N2O2/c1-11(2)9-16-15(10-20)18(14-7-5-12(3)6-8-14)17(19(22)23)13(4)21-16/h5-8,11H,9-10,20H2,1-4H3,(H,22,23)
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n/an/a 18n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human Caco2 cells after 60 mins


J Med Chem 54: 831-50 (2012)

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