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PubMed code 26318056

Compile data set for download or QSAR
Found 25 hits of 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
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 0.430n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human PDGFRbeta by kinase inhibition assay


Eur J Med Chem 103: 29-43 (2015)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 0.490n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human CDK1 by kinase inhibition assay


Eur J Med Chem 103: 29-43 (2015)

More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human AurA kinase by kinase inhibition assay


Eur J Med Chem 103: 29-43 (2015)

More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human Akt1 by kinase inhibition assay


Eur J Med Chem 103: 29-43 (2015)

More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human ROCK1 by kinase inhibition assay


Eur J Med Chem 103: 29-43 (2015)

More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human MEK1 by kinase inhibition assay


Eur J Med Chem 103: 29-43 (2015)

More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 5.5n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human FAK by kinase inhibition assay


Eur J Med Chem 103: 29-43 (2015)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 9.70n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by kinase inhibition assay


Eur J Med Chem 103: 29-43 (2015)

More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human RAF1 by kinase inhibition assay


Eur J Med Chem 103: 29-43 (2015)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 22n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) using omnia tyr peptide 7 substrate by fluorescence assay


Eur J Med Chem 103: 29-43 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 3


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human ERK1 by kinase inhibition assay


Eur J Med Chem 103: 29-43 (2015)

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


(Homo sapiens (Human))
BDBM50126847
PNG
(CHEMBL3628537)
Show SMILES COc1ccc(Nc2ncc3CSc4ccccc4-c3n2)cc1
Show InChI InChI=1S/C18H15N3OS/c1-22-14-8-6-13(7-9-14)20-18-19-10-12-11-23-16-5-3-2-4-15(16)17(12)21-18/h2-10H,11H2,1H3,(H,19,20,21)
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n/an/a 2.70E+3n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human KDR incubated for 50 mins by omnia tyr peptide 8 substrate based fluorescence assay


Eur J Med Chem 103: 29-43 (2015)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50126846
PNG
(CHEMBL481789)
Show SMILES COc1ccc-2c(SCc3cnc(nc-23)-c2ccccc2)c1
Show InChI InChI=1S/C18H14N2OS/c1-21-14-7-8-15-16(9-14)22-11-13-10-19-18(20-17(13)15)12-5-3-2-4-6-12/h2-10H,11H2,1H3
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n/an/a 4.72E+3n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) using omnia tyr peptide 7 substrate by fluorescence assay


Eur J Med Chem 103: 29-43 (2015)

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


(Homo sapiens (Human))
BDBM50126850
PNG
(CHEMBL3628818)
Show SMILES Clc1ccc(Nc2ncc3CSc4cc(Cl)ccc4-c3n2)cc1
Show InChI InChI=1S/C17H11Cl2N3S/c18-11-1-4-13(5-2-11)21-17-20-8-10-9-23-15-7-12(19)3-6-14(15)16(10)22-17/h1-8H,9H2,(H,20,21,22)
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n/an/a 5.60E+3n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human KDR incubated for 50 mins by omnia tyr peptide 8 substrate based fluorescence assay


Eur J Med Chem 103: 29-43 (2015)

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


(Homo sapiens (Human))
BDBM50126851
PNG
(CHEMBL3628536)
Show SMILES C1Sc2ccccc2-c2nc(Nc3ccccc3)ncc12
Show InChI InChI=1S/C17H13N3S/c1-2-6-13(7-3-1)19-17-18-10-12-11-21-15-9-5-4-8-14(15)16(12)20-17/h1-10H,11H2,(H,18,19,20)
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n/an/a 8.20E+3n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human KDR incubated for 50 mins by omnia tyr peptide 8 substrate based fluorescence assay


Eur J Med Chem 103: 29-43 (2015)

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


(Homo sapiens (Human))
BDBM4810
PNG
((3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-...)
Show SMILES Cc1cc(C)c(\C=C2/C(=O)Nc3ccccc23)[nH]1
Show InChI InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-
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n/an/a 1.29E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human KDR incubated for 50 mins by omnia tyr peptide 8 substrate based fluorescence assay


Eur J Med Chem 103: 29-43 (2015)

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


(Homo sapiens (Human))
BDBM50126845
PNG
(CHEMBL3628814)
Show SMILES COc1ccc(Nc2ncc3CSc4cc(OC)ccc4-c3n2)cc1
Show InChI InChI=1S/C19H17N3O2S/c1-23-14-5-3-13(4-6-14)21-19-20-10-12-11-25-17-9-15(24-2)7-8-16(17)18(12)22-19/h3-10H,11H2,1-2H3,(H,20,21,22)
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n/an/a 1.75E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human KDR incubated for 50 mins by omnia tyr peptide 8 substrate based fluorescence assay


Eur J Med Chem 103: 29-43 (2015)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50126848
PNG
(CHEMBL3628816)
Show SMILES Clc1ccc-2c(SCc3cnc(Nc4ccccc4)nc-23)c1
Show InChI InChI=1S/C17H12ClN3S/c18-12-6-7-14-15(8-12)22-10-11-9-19-17(21-16(11)14)20-13-4-2-1-3-5-13/h1-9H,10H2,(H,19,20,21)
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n/an/a 2.12E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) using omnia tyr peptide 7 substrate by fluorescence assay


Eur J Med Chem 103: 29-43 (2015)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50126852
PNG
(CHEMBL3628817)
Show SMILES COc1ccc(Nc2ncc3CSc4cc(Cl)ccc4-c3n2)cc1
Show InChI InChI=1S/C18H14ClN3OS/c1-23-14-5-3-13(4-6-14)21-18-20-9-11-10-24-16-8-12(19)2-7-15(16)17(11)22-18/h2-9H,10H2,1H3,(H,20,21,22)
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n/an/a 2.16E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) using omnia tyr peptide 7 substrate by fluorescence assay


Eur J Med Chem 103: 29-43 (2015)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50126850
PNG
(CHEMBL3628818)
Show SMILES Clc1ccc(Nc2ncc3CSc4cc(Cl)ccc4-c3n2)cc1
Show InChI InChI=1S/C17H11Cl2N3S/c18-11-1-4-13(5-2-11)21-17-20-8-10-9-23-15-7-12(19)3-6-14(15)16(10)22-17/h1-8H,9H2,(H,20,21,22)
PDB
MMDB

KEGG

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UniChem
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n/an/a 4.57E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) using omnia tyr peptide 7 substrate by fluorescence assay


Eur J Med Chem 103: 29-43 (2015)

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


(Homo sapiens (Human))
BDBM50126849
PNG
(CHEMBL3628813)
Show SMILES COc1ccc-2c(SCc3cnc(Nc4ccccc4)nc-23)c1
Show InChI InChI=1S/C18H15N3OS/c1-22-14-7-8-15-16(9-14)23-11-12-10-19-18(21-17(12)15)20-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,20,21)
PDB
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UniChem
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n/an/a>5.00E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human KDR incubated for 50 mins by omnia tyr peptide 8 substrate based fluorescence assay


Eur J Med Chem 103: 29-43 (2015)

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


(Homo sapiens (Human))
BDBM50126848
PNG
(CHEMBL3628816)
Show SMILES Clc1ccc-2c(SCc3cnc(Nc4ccccc4)nc-23)c1
Show InChI InChI=1S/C17H12ClN3S/c18-12-6-7-14-15(8-12)22-10-11-9-19-17(21-16(11)14)20-13-4-2-1-3-5-13/h1-9H,10H2,(H,19,20,21)
PDB
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UniChem
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n/an/a>5.00E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human KDR incubated for 50 mins by omnia tyr peptide 8 substrate based fluorescence assay


Eur J Med Chem 103: 29-43 (2015)

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


(Homo sapiens (Human))
BDBM50126854
PNG
(CHEMBL3628812)
Show SMILES Clc1ccc(Nc2ncc3CSc4ccccc4-c3n2)cc1
Show InChI InChI=1S/C17H12ClN3S/c18-12-5-7-13(8-6-12)20-17-19-9-11-10-22-15-4-2-1-3-14(15)16(11)21-17/h1-9H,10H2,(H,19,20,21)
PDB
MMDB

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UniChem
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human KDR incubated for 50 mins by omnia tyr peptide 8 substrate based fluorescence assay


Eur J Med Chem 103: 29-43 (2015)

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


(Homo sapiens (Human))
BDBM50126852
PNG
(CHEMBL3628817)
Show SMILES COc1ccc(Nc2ncc3CSc4cc(Cl)ccc4-c3n2)cc1
Show InChI InChI=1S/C18H14ClN3OS/c1-23-14-5-3-13(4-6-14)21-18-20-9-11-10-24-16-8-12(19)2-7-15(16)17(11)22-18/h2-9H,10H2,1H3,(H,20,21,22)
PDB
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KEGG

UniProtKB/SwissProt

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UniChem
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n/an/a>5.00E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human KDR incubated for 50 mins by omnia tyr peptide 8 substrate based fluorescence assay


Eur J Med Chem 103: 29-43 (2015)

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


(Homo sapiens (Human))
BDBM50126853
PNG
(CHEMBL3628815)
Show SMILES COc1ccc-2c(SCc3cnc(Nc4ccc(Cl)cc4)nc-23)c1
Show InChI InChI=1S/C18H14ClN3OS/c1-23-14-6-7-15-16(8-14)24-10-11-9-20-18(22-17(11)15)21-13-4-2-12(19)3-5-13/h2-9H,10H2,1H3,(H,20,21,22)
PDB
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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
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n/an/a>5.00E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human KDR incubated for 50 mins by omnia tyr peptide 8 substrate based fluorescence assay


Eur J Med Chem 103: 29-43 (2015)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%