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PDB code 3W2T

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

  (734/734 = 100%)
(Homo sapiens (Human))
BDBM123776
PNG
((2S)-1-(2-{[(1r,3s,5R,7S)-3-hydroxyadamantan-1- yl...)
Show SMILES O[C@]12C[C@@H]3C[C@H](C1)C[C@@](C3)(C2)NCC(=O)N1CCC[C@H]1C#N |r,TLB:6:1:9:5.7.4,0:1:9.8.7:4,THB:10:1:9.8.7:4,6:5:9:1.2.10|
Show InChI InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12-,13+,14-,16+,17-/m0/s1
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Article
PubMed
n/an/a 3.5n/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)


Article DOI: 10.1111/cbdd.12327
BindingDB Entry DOI: 10.7270/Q2D21W96
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4

  (622/736 = 85%)
(Rattus norvegicus (rat))
BDBM126821
PNG
(US8785477, Vildagliptin)
Show SMILES OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCCC1C#N |TLB:11:8:4:2.1.6,THB:10:8:4:2.1.6,10:1:4:8.7.9,7:8:2:4.5.6,7:5:2:8.10.9|
Show InChI InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2
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US Patent
n/an/a 80.1n/an/an/an/an/an/a



Shanghai Sun-Sail Pharmaceutical Science & Technology Co., Ltd.

US Patent


Assay Description
Thoroughly mixed test compounds, enzyme and reaction buffer, preincubated the mixture for 15 minutes at 37° C. and then primed reaction by adding sub...


US Patent US8785477 (2014)


BindingDB Entry DOI: 10.7270/Q20K278Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

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