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PDB code 2P4I

Compile Data Set for Download or QSAR

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

  (317/317 = 100%)
(Homo sapiens (human))
BDBM14983
PNG
(4-Methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyrid...)
Show SMILES CNc1nccc(n1)-c1cccnc1Oc1cc(ccc1C)C(=O)Nc1cc(ccc1N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C29H27F3N6O3/c1-18-5-6-19(16-25(18)41-27-21(4-3-10-34-27)22-9-11-35-28(33-2)37-22)26(39)36-23-17-20(29(30,31)32)7-8-24(23)38-12-14-40-15-13-38/h3-11,16-17H,12-15H2,1-2H3,(H,36,39)(H,33,35,37)
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n/an/a 10n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Tie2 (unknown origin)


Bioorg Med Chem Lett 19: 424-7 (2008)

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)

  (317/317 = 100%)
(Homo sapiens (human))
BDBM14983
PNG
(4-Methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyrid...)
Show SMILES CNc1nccc(n1)-c1cccnc1Oc1cc(ccc1C)C(=O)Nc1cc(ccc1N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C29H27F3N6O3/c1-18-5-6-19(16-25(18)41-27-21(4-3-10-34-27)22-9-11-35-28(33-2)37-22)26(39)36-23-17-20(29(30,31)32)7-8-24(23)38-12-14-40-15-13-38/h3-11,16-17H,12-15H2,1-2H3,(H,36,39)(H,33,35,37)
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n/an/a 10n/an/an/an/a7.522



Amgen



Assay Description
The assay uses purified enzyme interacting with biotinylated peptide substrate. HTRF is based on the proximity of europium cryptate (donor fluorophor...


J Med Chem 50: 611-26 (2007)

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

Similar Ligands in BindingDB*

Found 8 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
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)

  (317/317 = 100%)
(Homo sapiens (human))
BDBM14948
PNG
(4-Methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyrid...)
Show SMILES CNc1nccc(n1)-c1cccnc1Oc1cc(ccc1C)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H20F3N5O2/c1-15-8-9-16(22(34)32-18-6-3-5-17(14-18)25(26,27)28)13-21(15)35-23-19(7-4-11-30-23)20-10-12-31-24(29-2)33-20/h3-14H,1-2H3,(H,32,34)(H,29,31,33)
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n/an/a<1n/an/an/an/a7.522



Amgen



Assay Description
The assay uses purified enzyme interacting with biotinylated peptide substrate. HTRF is based on the proximity of europium cryptate (donor fluorophor...


J Med Chem 50: 627-40 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)

  (317/317 = 100%)
(Homo sapiens (human))
BDBM14948
PNG
(4-Methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyrid...)
Show SMILES CNc1nccc(n1)-c1cccnc1Oc1cc(ccc1C)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C25H20F3N5O2/c1-15-8-9-16(22(34)32-18-6-3-5-17(14-18)25(26,27)28)13-21(15)35-23-19(7-4-11-30-23)20-10-12-31-24(29-2)33-20/h3-14H,1-2H3,(H,32,34)(H,29,31,33)
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n/an/a 1n/an/an/an/a7.522



Amgen



Assay Description
The assay uses purified enzyme interacting with biotinylated peptide substrate. HTRF is based on the proximity of europium cryptate (donor fluorophor...


J Med Chem 50: 611-26 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)

  (317/317 = 100%)
(Homo sapiens (human))
BDBM14995
PNG
(2-(Methylamino)pyrimidine 58 | N-(2-((3-(Dimethyla...)
Show SMILES CNc1nccc(n1)-c1cccnc1Oc1ccc(F)c(c1)C(=O)Nc1cc(ccc1N(C)CCCN(C)C)C(F)(F)F
Show InChI InChI=1S/C30H31F4N7O2/c1-35-29-37-14-12-24(39-29)21-7-5-13-36-28(21)43-20-9-10-23(31)22(18-20)27(42)38-25-17-19(30(32,33)34)8-11-26(25)41(4)16-6-15-40(2)3/h5,7-14,17-18H,6,15-16H2,1-4H3,(H,38,42)(H,35,37,39)
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n/an/a 4n/an/an/an/a7.522



Amgen



Assay Description
The assay uses purified enzyme interacting with biotinylated peptide substrate. HTRF is based on the proximity of europium cryptate (donor fluorophor...


J Med Chem 50: 611-26 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)

  (317/317 = 100%)
(Homo sapiens (human))
BDBM14992
PNG
(2-(Methylamino)pyrimidine 55 | 4-Methyl-3-(3-(2-(m...)
Show SMILES CNc1nccc(n1)-c1cccnc1Oc1cc(ccc1C)C(=O)Nc1cc(ccc1N1CCCCC1)C(F)(F)F
Show InChI InChI=1S/C30H29F3N6O2/c1-19-8-9-20(17-26(19)41-28-22(7-6-13-35-28)23-12-14-36-29(34-2)38-23)27(40)37-24-18-21(30(31,32)33)10-11-25(24)39-15-4-3-5-16-39/h6-14,17-18H,3-5,15-16H2,1-2H3,(H,37,40)(H,34,36,38)
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PubMed
n/an/a 39n/an/an/an/a7.522



Amgen



Assay Description
The assay uses purified enzyme interacting with biotinylated peptide substrate. HTRF is based on the proximity of europium cryptate (donor fluorophor...


J Med Chem 50: 611-26 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)

  (317/317 = 100%)
(Homo sapiens (human))
BDBM14989
PNG
(2-(Methylamino)pyrimidine 52 | 3-({3-[2-(methylami...)
Show SMILES CNc1nccc(n1)-c1cccnc1Oc1cccc(c1)C(=O)Nc1cc(ccc1N1CCCCC1)C(F)(F)F
Show InChI InChI=1S/C29H27F3N6O2/c1-33-28-35-14-12-23(37-28)22-9-6-13-34-27(22)40-21-8-5-7-19(17-21)26(39)36-24-18-20(29(30,31)32)10-11-25(24)38-15-3-2-4-16-38/h5-14,17-18H,2-4,15-16H2,1H3,(H,36,39)(H,33,35,37)
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PubMed
n/an/a 99n/an/an/an/a7.522



Amgen



Assay Description
The assay uses purified enzyme interacting with biotinylated peptide substrate. HTRF is based on the proximity of europium cryptate (donor fluorophor...


J Med Chem 50: 611-26 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)

  (317/317 = 100%)
(Homo sapiens (human))
BDBM14977
PNG
(4-Methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(...)
Show SMILES Cc1ccc(cc1Oc1ncccc1-c1ccncn1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C24H17F3N4O2/c1-15-7-8-16(22(32)31-18-5-2-4-17(13-18)24(25,26)27)12-21(15)33-23-19(6-3-10-29-23)20-9-11-28-14-30-20/h2-14H,1H3,(H,31,32)
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PubMed
n/an/a 153n/an/an/an/a7.522



Amgen



Assay Description
The assay uses purified enzyme interacting with biotinylated peptide substrate. HTRF is based on the proximity of europium cryptate (donor fluorophor...


J Med Chem 50: 611-26 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)

  (317/317 = 100%)
(Homo sapiens (human))
BDBM14993
PNG
(2-(Methylamino)pyrimidine 56 | 2-methyl-3-({3-[2-(...)
Show SMILES CNc1nccc(n1)-c1cccnc1Oc1cccc(C(=O)Nc2cc(ccc2N2CCCCC2)C(F)(F)F)c1C
Show InChI InChI=1S/C30H29F3N6O2/c1-19-21(27(40)37-24-18-20(30(31,32)33)11-12-25(24)39-16-4-3-5-17-39)8-6-10-26(19)41-28-22(9-7-14-35-28)23-13-15-36-29(34-2)38-23/h6-15,18H,3-5,16-17H2,1-2H3,(H,37,40)(H,34,36,38)
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n/an/a 388n/an/an/an/a7.522



Amgen



Assay Description
The assay uses purified enzyme interacting with biotinylated peptide substrate. HTRF is based on the proximity of europium cryptate (donor fluorophor...


J Med Chem 50: 611-26 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)

  (317/317 = 100%)
(Homo sapiens (human))
BDBM14982
PNG
(4-Methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl...)
Show SMILES Cc1ccc(cc1Oc1ncccc1-c1ccncn1)C(=O)Nc1cc(ccc1N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C28H24F3N5O3/c1-18-4-5-19(15-25(18)39-27-21(3-2-9-33-27)22-8-10-32-17-34-22)26(37)35-23-16-20(28(29,30)31)6-7-24(23)36-11-13-38-14-12-36/h2-10,15-17H,11-14H2,1H3,(H,35,37)
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PubMed
n/an/a 399n/an/an/an/a7.522



Amgen



Assay Description
The assay uses purified enzyme interacting with biotinylated peptide substrate. HTRF is based on the proximity of europium cryptate (donor fluorophor...


J Med Chem 50: 611-26 (2007)

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

Search BindingMOAD for More Affinity Data:

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