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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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PDB
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...


Citation and Details
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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PC cid
PC sid
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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


Citation and Details
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...


Citation and Details
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