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PDB code 2OQV

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 1 hit Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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)

  (726/726 = 100%)
(Homo sapiens (human))
BDBM15518
PNG
((3R,4R)-1-(6-(3-(methylsulfonyl)phenyl)pyrimidin-4...)
Show SMILES CS(=O)(=O)c1cccc(c1)-c1cc(ncn1)N1CC[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F |r|
Show InChI InChI=1/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/t15-,20+/s2
PDB
MMDB

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Article
PubMed
4 -47.5n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The DPP activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and meas...


J Med Chem 50: 1983-7 (2007)

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

Similar Ligands in BindingDB*

Found 2 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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)

  (726/726 = 100%)
(Homo sapiens (human))
BDBM15517
PNG
((3R, 4R)-1-(6-Phenylpyrimidin-4-yl)-4-(2, 4, 5-tri...)
Show SMILES N[C@H]1CN(CC[C@@H]1c1cc(F)c(F)cc1F)c1cc(ncn1)-c1ccccc1 |r|
Show InChI InChI=1/C21H19F3N4/c22-16-9-18(24)17(23)8-15(16)14-6-7-28(11-19(14)25)21-10-20(26-12-27-21)13-4-2-1-3-5-13/h1-5,8-10,12,14,19H,6-7,11,25H2/t14-,19+/s2
PDB
MMDB

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Article
PubMed
6n/an/an/an/an/an/an/an/a



Prosidion Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 22: 2464-9 (2012)

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

  (726/726 = 100%)
(Homo sapiens (human))
BDBM15517
PNG
((3R, 4R)-1-(6-Phenylpyrimidin-4-yl)-4-(2, 4, 5-tri...)
Show SMILES N[C@H]1CN(CC[C@@H]1c1cc(F)c(F)cc1F)c1cc(ncn1)-c1ccccc1 |r|
Show InChI InChI=1/C21H19F3N4/c22-16-9-18(24)17(23)8-15(16)14-6-7-28(11-19(14)25)21-10-20(26-12-27-21)13-4-2-1-3-5-13/h1-5,8-10,12,14,19H,6-7,11,25H2/t14-,19+/s2
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
6.10 -46.4n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The DPP activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and meas...


J Med Chem 50: 1983-7 (2007)

More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

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