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PDB code 3SX4

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dipeptidyl peptidase 4 (DPP4)

  (728/728 = 100%)
(Homo sapiens (human))
BDBM50356573
PNG
(CHEMBL1909991)
Show SMILES COc1ccccc1N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
Show InChI InChI=1S/C22H19Cl2N3O2/c1-12-15(10-25)20(14-8-7-13(23)9-17(14)24)16-11-27(22(28)21(16)26-12)18-5-3-4-6-19(18)29-2/h3-9H,10-11,25H2,1-2H3
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Article
PubMed
3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 6646-51 (2011)

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

  (728/728 = 100%)
(Homo sapiens (human))
BDBM50356573
PNG
(CHEMBL1909991)
Show SMILES COc1ccccc1N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
Show InChI InChI=1S/C22H19Cl2N3O2/c1-12-15(10-25)20(14-8-7-13(23)9-17(14)24)16-11-27(22(28)21(16)26-12)18-5-3-4-6-19(18)29-2/h3-9H,10-11,25H2,1-2H3
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Article
PubMed
3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Non-competitive inhibition of DPP4


Bioorg Med Chem Lett 21: 6646-51 (2011)

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

  (728/728 = 100%)
(Homo sapiens (human))
BDBM50356573
PNG
(CHEMBL1909991)
Show SMILES COc1ccccc1N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
Show InChI InChI=1S/C22H19Cl2N3O2/c1-12-15(10-25)20(14-8-7-13(23)9-17(14)24)16-11-27(22(28)21(16)26-12)18-5-3-4-6-19(18)29-2/h3-9H,10-11,25H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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PC cid
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UniChem

Patents


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PDB
Article
PubMed
36n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 21: 6646-51 (2011)

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

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output