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Compile Data Set for Download or QSAR

Found 43 hits with Last Name = 'bocci' and Initial = 'g'   
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)


BindingDB Entry DOI: 10.7270/Q2G162MG
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)


BindingDB Entry DOI: 10.7270/Q2G162MG
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)


BindingDB Entry DOI: 10.7270/Q2G162MG
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)


BindingDB Entry DOI: 10.7270/Q2G162MG
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)


BindingDB Entry DOI: 10.7270/Q2G162MG
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)


BindingDB Entry DOI: 10.7270/Q2G162MG
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)


BindingDB Entry DOI: 10.7270/Q2G162MG
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)


BindingDB Entry DOI: 10.7270/Q2G162MG
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)


BindingDB Entry DOI: 10.7270/Q2G162MG
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)


BindingDB Entry DOI: 10.7270/Q2G162MG
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)


BindingDB Entry DOI: 10.7270/Q2G162MG
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)


BindingDB Entry DOI: 10.7270/Q2G162MG
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50448811
PNG
(CHEMBL3128229)
Show SMILES Brc1ccc(cc1)C(=O)Nc1cccc(CNc2ncnc3n(CCc4ccccc4)ncc23)c1
Show InChI InChI=1S/C27H23BrN6O/c28-22-11-9-21(10-12-22)27(35)33-23-8-4-7-20(15-23)16-29-25-24-17-32-34(26(24)31-18-30-25)14-13-19-5-2-1-3-6-19/h1-12,15,17-18H,13-14,16H2,(H,33,35)(H,29,30,31)
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n/an/a 4.26E+3n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay


J Med Chem 57: 1225-35 (2014)


Article DOI: 10.1021/jm401358b
BindingDB Entry DOI: 10.7270/Q2X34ZZP
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)


BindingDB Entry DOI: 10.7270/Q2G162MG
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50448821
PNG
(CHEMBL3128237)
Show SMILES Fc1ccc(NC(=O)Nc2cccc(CNc3ncnc4n(CCc5ccccc5)ncc34)c2)cc1
Show InChI InChI=1S/C27H24FN7O/c28-21-9-11-22(12-10-21)33-27(36)34-23-8-4-7-20(15-23)16-29-25-24-17-32-35(26(24)31-18-30-25)14-13-19-5-2-1-3-6-19/h1-12,15,17-18H,13-14,16H2,(H,29,30,31)(H2,33,34,36)
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n/an/a 4.80E+3n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay


J Med Chem 57: 1225-35 (2014)


Article DOI: 10.1021/jm401358b
BindingDB Entry DOI: 10.7270/Q2X34ZZP
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50448815
PNG
(CHEMBL3128222)
Show SMILES Fc1ccc(cc1)S(=O)(=O)Nc1cccc(CNc2ncnc3n(CCc4ccccc4)ncc23)c1
Show InChI InChI=1S/C26H23FN6O2S/c27-21-9-11-23(12-10-21)36(34,35)32-22-8-4-7-20(15-22)16-28-25-24-17-31-33(26(24)30-18-29-25)14-13-19-5-2-1-3-6-19/h1-12,15,17-18,32H,13-14,16H2,(H,28,29,30)
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n/an/a 4.83E+3n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay


J Med Chem 57: 1225-35 (2014)


Article DOI: 10.1021/jm401358b
BindingDB Entry DOI: 10.7270/Q2X34ZZP
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)


BindingDB Entry DOI: 10.7270/Q2G162MG
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50448823
PNG
(CHEMBL3128235)
Show SMILES O=C(Nc1ccccc1)Nc1cccc(CNc2ncnc3n(CCc4ccccc4)ncc23)c1
Show InChI InChI=1S/C27H25N7O/c35-27(32-22-11-5-2-6-12-22)33-23-13-7-10-21(16-23)17-28-25-24-18-31-34(26(24)30-19-29-25)15-14-20-8-3-1-4-9-20/h1-13,16,18-19H,14-15,17H2,(H,28,29,30)(H2,32,33,35)
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n/an/a 7.04E+3n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay


J Med Chem 57: 1225-35 (2014)


Article DOI: 10.1021/jm401358b
BindingDB Entry DOI: 10.7270/Q2X34ZZP
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50448817
PNG
(CHEMBL3128220)
Show SMILES O=S(=O)(Nc1cccc(CNc2ncnc3n(CCc4ccccc4)ncc23)c1)c1ccccc1
Show InChI InChI=1S/C26H24N6O2S/c33-35(34,23-12-5-2-6-13-23)31-22-11-7-10-21(16-22)17-27-25-24-18-30-32(26(24)29-19-28-25)15-14-20-8-3-1-4-9-20/h1-13,16,18-19,31H,14-15,17H2,(H,27,28,29)
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n/an/a 7.90E+3n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay


J Med Chem 57: 1225-35 (2014)


Article DOI: 10.1021/jm401358b
BindingDB Entry DOI: 10.7270/Q2X34ZZP
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)


BindingDB Entry DOI: 10.7270/Q2G162MG
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50448822
PNG
(CHEMBL3128236)
Show SMILES Brc1ccc(NC(=O)Nc2cccc(CNc3ncnc4n(CCc5ccccc5)ncc34)c2)cc1
Show InChI InChI=1S/C27H24BrN7O/c28-21-9-11-22(12-10-21)33-27(36)34-23-8-4-7-20(15-23)16-29-25-24-17-32-35(26(24)31-18-30-25)14-13-19-5-2-1-3-6-19/h1-12,15,17-18H,13-14,16H2,(H,29,30,31)(H2,33,34,36)
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n/an/a 9.07E+3n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay


J Med Chem 57: 1225-35 (2014)


Article DOI: 10.1021/jm401358b
BindingDB Entry DOI: 10.7270/Q2X34ZZP
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50448820
PNG
(CHEMBL3128239)
Show SMILES COc1ccc(NC(=O)Nc2cccc(CNc3ncnc4n(CCc5ccccc5)ncc34)c2)cc1
Show InChI InChI=1S/C28H27N7O2/c1-37-24-12-10-22(11-13-24)33-28(36)34-23-9-5-8-21(16-23)17-29-26-25-18-32-35(27(25)31-19-30-26)15-14-20-6-3-2-4-7-20/h2-13,16,18-19H,14-15,17H2,1H3,(H,29,30,31)(H2,33,34,36)
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n/an/a 9.26E+3n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay


J Med Chem 57: 1225-35 (2014)


Article DOI: 10.1021/jm401358b
BindingDB Entry DOI: 10.7270/Q2X34ZZP
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50448810
PNG
(CHEMBL3128230)
Show SMILES Fc1ccc(cc1)C(=O)Nc1cccc(CNc2ncnc3n(CCc4ccccc4)ncc23)c1
Show InChI InChI=1S/C27H23FN6O/c28-22-11-9-21(10-12-22)27(35)33-23-8-4-7-20(15-23)16-29-25-24-17-32-34(26(24)31-18-30-25)14-13-19-5-2-1-3-6-19/h1-12,15,17-18H,13-14,16H2,(H,33,35)(H,29,30,31)
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n/an/a 9.64E+3n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay


J Med Chem 57: 1225-35 (2014)


Article DOI: 10.1021/jm401358b
BindingDB Entry DOI: 10.7270/Q2X34ZZP
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50448818
PNG
(CHEMBL3128219)
Show SMILES O=C(NCc1ccccc1)Nc1cccc(CNc2ncnc3n(CCc4ccccc4)ncc23)c1
Show InChI InChI=1S/C28H27N7O/c36-28(30-17-22-10-5-2-6-11-22)34-24-13-7-12-23(16-24)18-29-26-25-19-33-35(27(25)32-20-31-26)15-14-21-8-3-1-4-9-21/h1-13,16,19-20H,14-15,17-18H2,(H,29,31,32)(H2,30,34,36)
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n/an/a 1.03E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay


J Med Chem 57: 1225-35 (2014)


Article DOI: 10.1021/jm401358b
BindingDB Entry DOI: 10.7270/Q2X34ZZP
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50448816
PNG
(CHEMBL3128221)
Show SMILES Brc1ccc(cc1)S(=O)(=O)Nc1cccc(CNc2ncnc3n(CCc4ccccc4)ncc23)c1
Show InChI InChI=1S/C26H23BrN6O2S/c27-21-9-11-23(12-10-21)36(34,35)32-22-8-4-7-20(15-22)16-28-25-24-17-31-33(26(24)30-18-29-25)14-13-19-5-2-1-3-6-19/h1-12,15,17-18,32H,13-14,16H2,(H,28,29,30)
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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 recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay


J Med Chem 57: 1225-35 (2014)


Article DOI: 10.1021/jm401358b
BindingDB Entry DOI: 10.7270/Q2X34ZZP
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)


BindingDB Entry DOI: 10.7270/Q2G162MG
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50448819
PNG
(CHEMBL3128218)
Show SMILES COc1ccc(NC(=O)Nc2cccc(CNc3ncnc4n(CCc5ccccc5)ncc34)c2)cc1OC
Show InChI InChI=1S/C29H29N7O3/c1-38-25-12-11-23(16-26(25)39-2)35-29(37)34-22-10-6-9-21(15-22)17-30-27-24-18-33-36(28(24)32-19-31-27)14-13-20-7-4-3-5-8-20/h3-12,15-16,18-19H,13-14,17H2,1-2H3,(H,30,31,32)(H2,34,35,37)
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n/an/a 1.53E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay


J Med Chem 57: 1225-35 (2014)


Article DOI: 10.1021/jm401358b
BindingDB Entry DOI: 10.7270/Q2X34ZZP
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50448809
PNG
(CHEMBL3128231)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)Nc1cccc(CNc2ncnc3n(CCc4ccccc4)ncc23)c1
Show InChI InChI=1S/C27H23N7O3/c35-27(21-9-11-23(12-10-21)34(36)37)32-22-8-4-7-20(15-22)16-28-25-24-17-31-33(26(24)30-18-29-25)14-13-19-5-2-1-3-6-19/h1-12,15,17-18H,13-14,16H2,(H,32,35)(H,28,29,30)
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n/an/a 1.71E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay


J Med Chem 57: 1225-35 (2014)


Article DOI: 10.1021/jm401358b
BindingDB Entry DOI: 10.7270/Q2X34ZZP
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)


BindingDB Entry DOI: 10.7270/Q2G162MG
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)


BindingDB Entry DOI: 10.7270/Q2G162MG
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)


BindingDB Entry DOI: 10.7270/Q2G162MG
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50448812
PNG
(CHEMBL3128228)
Show SMILES O=C(Nc1cccc(CNc2ncnc3n(CCc4ccccc4)ncc23)c1)c1ccccc1
Show InChI InChI=1S/C27H24N6O/c34-27(22-11-5-2-6-12-22)32-23-13-7-10-21(16-23)17-28-25-24-18-31-33(26(24)30-19-29-25)15-14-20-8-3-1-4-9-20/h1-13,16,18-19H,14-15,17H2,(H,32,34)(H,28,29,30)
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n/an/a 2.24E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay


J Med Chem 57: 1225-35 (2014)


Article DOI: 10.1021/jm401358b
BindingDB Entry DOI: 10.7270/Q2X34ZZP
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50448824
PNG
(CHEMBL3128234)
Show SMILES O=C(Cc1ccccc1)Nc1cccc(CNc2ncnc3n(CCc4ccccc4)ncc23)c1
Show InChI InChI=1S/C28H26N6O/c35-26(17-22-10-5-2-6-11-22)33-24-13-7-12-23(16-24)18-29-27-25-19-32-34(28(25)31-20-30-27)15-14-21-8-3-1-4-9-21/h1-13,16,19-20H,14-15,17-18H2,(H,33,35)(H,29,30,31)
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n/an/a 2.26E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay


J Med Chem 57: 1225-35 (2014)


Article DOI: 10.1021/jm401358b
BindingDB Entry DOI: 10.7270/Q2X34ZZP
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50448808
PNG
(CHEMBL3128232)
Show SMILES COc1ccc(cc1)C(=O)Nc1cccc(CNc2ncnc3n(CCc4ccccc4)ncc23)c1
Show InChI InChI=1S/C28H26N6O2/c1-36-24-12-10-22(11-13-24)28(35)33-23-9-5-8-21(16-23)17-29-26-25-18-32-34(27(25)31-19-30-26)15-14-20-6-3-2-4-7-20/h2-13,16,18-19H,14-15,17H2,1H3,(H,33,35)(H,29,30,31)
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n/an/a 2.41E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay


J Med Chem 57: 1225-35 (2014)


Article DOI: 10.1021/jm401358b
BindingDB Entry DOI: 10.7270/Q2X34ZZP
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50448807
PNG
(CHEMBL3128233)
Show SMILES COc1ccc(cc1OC)C(=O)Nc1cccc(CNc2ncnc3n(CCc4ccccc4)ncc23)c1
Show InChI InChI=1S/C29H28N6O3/c1-37-25-12-11-22(16-26(25)38-2)29(36)34-23-10-6-9-21(15-23)17-30-27-24-18-33-35(28(24)32-19-31-27)14-13-20-7-4-3-5-8-20/h3-12,15-16,18-19H,13-14,17H2,1-2H3,(H,34,36)(H,30,31,32)
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n/an/a 2.81E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay


J Med Chem 57: 1225-35 (2014)


Article DOI: 10.1021/jm401358b
BindingDB Entry DOI: 10.7270/Q2X34ZZP
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)
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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)


BindingDB Entry DOI: 10.7270/Q2G162MG
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)
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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)


BindingDB Entry DOI: 10.7270/Q2G162MG
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)
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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)


BindingDB Entry DOI: 10.7270/Q2G162MG
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)
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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)


BindingDB Entry DOI: 10.7270/Q2G162MG
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)
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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)


BindingDB Entry DOI: 10.7270/Q2G162MG
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)
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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)


BindingDB Entry DOI: 10.7270/Q2G162MG
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50448814
PNG
(CHEMBL3128224)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1cccc(CNc2ncnc3n(CCc4ccccc4)ncc23)c1
Show InChI InChI=1S/C27H26N6O3S/c1-36-23-10-12-24(13-11-23)37(34,35)32-22-9-5-8-21(16-22)17-28-26-25-18-31-33(27(25)30-19-29-26)15-14-20-6-3-2-4-7-20/h2-13,16,18-19,32H,14-15,17H2,1H3,(H,28,29,30)
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n/an/a 5.72E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay


J Med Chem 57: 1225-35 (2014)


Article DOI: 10.1021/jm401358b
BindingDB Entry DOI: 10.7270/Q2X34ZZP
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50448813
PNG
(CHEMBL3128226)
Show SMILES O=S(=O)(Cc1ccccc1)Nc1cccc(CNc2ncnc3n(CCc4ccccc4)ncc23)c1
Show InChI InChI=1S/C27H26N6O2S/c34-36(35,19-22-10-5-2-6-11-22)32-24-13-7-12-23(16-24)17-28-26-25-18-31-33(27(25)30-20-29-26)15-14-21-8-3-1-4-9-21/h1-13,16,18,20,32H,14-15,17,19H2,(H,28,29,30)
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n/an/a 5.86E+4n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay


J Med Chem 57: 1225-35 (2014)


Article DOI: 10.1021/jm401358b
BindingDB Entry DOI: 10.7270/Q2X34ZZP
More data for this
Ligand-Target Pair