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PDB code 1YWN

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
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)

  (315/366 = 86%)
(Homo sapiens (Human))
BDBM5815
PNG
(3-{4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimi...)
Show SMILES COc1ccc(cc1)-c1oc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cc(ccc2F)C(F)(F)F)cc1
Show InChI InChI=1S/C27H19F4N5O3/c1-38-18-9-4-15(5-10-18)23-21(22-24(32)33-13-34-25(22)39-23)14-2-7-17(8-3-14)35-26(37)36-20-12-16(27(29,30)31)6-11-19(20)28/h2-13H,1H3,(H2,32,33,34)(H2,35,36,37)
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The assay was using baculovirus-expressed recombinant protein kinase purified as the intracellular domain fused by GST tag, interacting with biotinyl...


Bioorg Med Chem Lett 15: 2203-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.034
BindingDB Entry DOI: 10.7270/Q2QC01P9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)

  (315/366 = 86%)
(Homo sapiens (Human))
BDBM5815
PNG
(3-{4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimi...)
Show SMILES COc1ccc(cc1)-c1oc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cc(ccc2F)C(F)(F)F)cc1
Show InChI InChI=1S/C27H19F4N5O3/c1-38-18-9-4-15(5-10-18)23-21(22-24(32)33-13-34-25(22)39-23)14-2-7-17(8-3-14)35-26(37)36-20-12-16(27(29,30)31)6-11-19(20)28/h2-13H,1H3,(H2,32,33,34)(H2,35,36,37)
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n/an/a 3.02n/an/an/an/an/an/a



Dalian University

Curated by ChEMBL


Assay Description
Inhibition of KDR


J Mol Graph Model 26: 236-45 (2007)


Article DOI: 10.1016/j.jmgm.2006.12.001
BindingDB Entry DOI: 10.7270/Q2GQ7019
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)

  (315/366 = 86%)
(Homo sapiens (Human))
BDBM5815
PNG
(3-{4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimi...)
Show SMILES COc1ccc(cc1)-c1oc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cc(ccc2F)C(F)(F)F)cc1
Show InChI InChI=1S/C27H19F4N5O3/c1-38-18-9-4-15(5-10-18)23-21(22-24(32)33-13-34-25(22)39-23)14-2-7-17(8-3-14)35-26(37)36-20-12-16(27(29,30)31)6-11-19(20)28/h2-13H,1H3,(H2,32,33,34)(H2,35,36,37)
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Reactome pathway
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n/an/a 15.5n/an/an/an/a7.522



GlaxoSmithKline



Assay Description
The assay uses purified GST-Tie-2 or GST-6x His-VEGFR2 interacting with biotinylated peptide substrates. HTRF is based on the proximity of europium c...


Bioorg Med Chem Lett 17: 1773-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.077
BindingDB Entry DOI: 10.7270/Q2GM85JF
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