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PDB code 2IIV

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 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

  (727/728 > 99%)
(Homo sapiens (Human))
BDBM13519
PNG
((3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)buta...)
Show SMILES C[C@H]1N(CCCNC1=O)C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C16H20F3N3O2/c1-9-16(24)21-3-2-4-22(9)15(23)7-11(20)5-10-6-13(18)14(19)8-12(10)17/h6,8-9,11H,2-5,7,20H2,1H3,(H,21,24)/t9-,11-/m1/s1
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Article
PubMed
n/an/a 6.60n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 1903-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.039
BindingDB Entry DOI: 10.7270/Q2QZ2870
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4

  (727/728 > 99%)
(Homo sapiens (Human))
BDBM13519
PNG
((3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)buta...)
Show SMILES C[C@H]1N(CCCNC1=O)C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C16H20F3N3O2/c1-9-16(24)21-3-2-4-22(9)15(23)7-11(20)5-10-6-13(18)14(19)8-12(10)17/h6,8-9,11H,2-5,7,20H2,1H3,(H,21,24)/t9-,11-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

MMDB
PDB
Article
PubMed
n/an/a 6.60n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 49-52 (2007)


Article DOI: 10.1016/j.bmcl.2006.09.099
BindingDB Entry DOI: 10.7270/Q2F47MC2
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