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Compile Data Set for Download or QSAR

Found 1264 hits with Last Name = 'ruggeri' and Initial = 'b'   
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
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133601
PNG
(CHEMBL3633251)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CCO
Show InChI InChI=1S/C14H16N2O4S/c1-19-9-3-4-10(12(7-9)20-2)11-8-13(18)15-14(21)16(11)5-6-17/h3-4,7-8,17H,5-6H2,1-2H3,(H,15,18,21)
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151n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133602
PNG
(CHEMBL3633250)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CCN
Show InChI InChI=1S/C14H17N3O3S/c1-19-9-3-4-10(12(7-9)20-2)11-8-13(18)16-14(21)17(11)6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18,21)
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174n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133595
PNG
(CHEMBL3633460)
Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)
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316n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133596
PNG
(CHEMBL3633459)
Show SMILES COc1ccc(OC)c(c1)-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C14H15N3O4S/c1-20-8-3-4-11(21-2)9(5-8)10-6-13(19)16-14(22)17(10)7-12(15)18/h3-6H,7H2,1-2H3,(H2,15,18)(H,16,19,22)
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347n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133603
PNG
(CHEMBL3633248)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C14H15N3O4S/c1-20-8-3-4-9(11(5-8)21-2)10-6-13(19)16-14(22)17(10)7-12(15)18/h3-6H,7H2,1-2H3,(H2,15,18)(H,16,19,22)
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372n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM119872
PNG
(3‐(2‐ethoxypropyl)‐2‐sulfa...)
Show SMILES CCOC(C)Cn1c2nc[nH]c2c(=O)[nH]c1=S
Show InChI InChI=1S/C10H14N4O2S/c1-3-16-6(2)4-14-8-7(11-5-12-8)9(15)13-10(14)17/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,15,17)
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413n/an/an/an/an/an/a7.4n/a



Pfizer Worldwide Research and Development



Assay Description
Assay mixtures (100 µL) contained 50 mM NaPi (pH 7.4), 150 mM NaCl, 1 mM DTPA, 2% DMSO, the indicated concentrations of H2O2, and Amplex Red. Th...


Biochemistry 52: 9187-201 (2013)


Article DOI: 10.1021/bi401354d
BindingDB Entry DOI: 10.7270/Q2K35SBT
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM119874
PNG
(3‐[(2S)‐2‐ethoxypropyl]‐2&...)
Show SMILES CCO[C@@H](C)Cn1c2nc[nH]c2c(=O)[nH]c1=S |r|
Show InChI InChI=1S/C10H14N4O2S/c1-3-16-6(2)4-14-8-7(11-5-12-8)9(15)13-10(14)17/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,15,17)/t6-/m0/s1
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429n/an/an/an/an/an/a7.4n/a



Pfizer Worldwide Research and Development



Assay Description
Assay mixtures (100 µL) contained 50 mM NaPi (pH 7.4), 150 mM NaCl, 1 mM DTPA, 2% DMSO, the indicated concentrations of H2O2, and Amplex Red. Th...


Biochemistry 52: 9187-201 (2013)


Article DOI: 10.1021/bi401354d
BindingDB Entry DOI: 10.7270/Q2K35SBT
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50379186
PNG
(CEP-11981 | CHEMBL2010872)
Show SMILES CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3CNC(=O)c3c3-c4cn(C)nc4CCc3c12
Show InChI InChI=1S/C28H27N7O/c1-15(2)13-35-22-8-5-16(32-28-29-9-4-10-30-28)11-18(22)24-19-12-31-27(36)25(19)23-17(26(24)35)6-7-21-20(23)14-34(3)33-21/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H,31,36)(H,29,30,32)
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500n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of adenosine A2A receptor


J Med Chem 55: 903-13 (2012)


Article DOI: 10.1021/jm201449n
BindingDB Entry DOI: 10.7270/Q2ZS2XHW
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133600
PNG
(CHEMBL3633457)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CCOC(C)C
Show InChI InChI=1S/C17H22N2O4S/c1-11(2)23-8-7-19-14(10-16(20)18-17(19)24)13-6-5-12(21-3)9-15(13)22-4/h5-6,9-11H,7-8H2,1-4H3,(H,18,20,24)
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501n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM119873
PNG
(3‐[(2R)‐2‐ethoxypropyl]‐2&...)
Show SMILES CCO[C@H](C)Cn1c2nc[nH]c2c(=O)[nH]c1=S |r|
Show InChI InChI=1S/C10H14N4O2S/c1-3-16-6(2)4-14-8-7(11-5-12-8)9(15)13-10(14)17/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,15,17)/t6-/m1/s1
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546n/an/an/an/an/an/a7.4n/a



Pfizer Worldwide Research and Development



Assay Description
Assay mixtures (100 µL) contained 50 mM NaPi (pH 7.4), 150 mM NaCl, 1 mM DTPA, 2% DMSO, the indicated concentrations of H2O2, and Amplex Red. Th...


Biochemistry 52: 9187-201 (2013)


Article DOI: 10.1021/bi401354d
BindingDB Entry DOI: 10.7270/Q2K35SBT
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50379186
PNG
(CEP-11981 | CHEMBL2010872)
Show SMILES CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3CNC(=O)c3c3-c4cn(C)nc4CCc3c12
Show InChI InChI=1S/C28H27N7O/c1-15(2)13-35-22-8-5-16(32-28-29-9-4-10-30-28)11-18(22)24-19-12-31-27(36)25(19)23-17(26(24)35)6-7-21-20(23)14-34(3)33-21/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H,31,36)(H,29,30,32)
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2.90E+3n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of muscarinic M4 receptor


J Med Chem 55: 903-13 (2012)


Article DOI: 10.1021/jm201449n
BindingDB Entry DOI: 10.7270/Q2ZS2XHW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM99619
PNG
(CHEMBL2062807 | US8501936, 120)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cccn2nc(Nc3cccc(CN4CCS(=O)(=O)CC4)c3)nc12
Show InChI InChI=1S/C24H25N5O4S2/c1-34(30,31)21-9-7-19(8-10-21)22-6-3-11-29-23(22)26-24(27-29)25-20-5-2-4-18(16-20)17-28-12-14-35(32,33)15-13-28/h2-11,16H,12-15,17H2,1H3,(H,25,27)
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n/an/a 0.640n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured aft...


J Med Chem 55: 5243-54 (2012)


Article DOI: 10.1021/jm300248q
BindingDB Entry DOI: 10.7270/Q2KH0PDQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM99563
PNG
(CHEMBL2062809 | US8501936, 61)
Show SMILES CN1CCC(CC1)c1cccc(Nc2nc3c(cccn3n2)-c2ccc(cc2)S(C)(=O)=O)c1
Show InChI InChI=1S/C25H27N5O2S/c1-29-15-12-18(13-16-29)20-5-3-6-21(17-20)26-25-27-24-23(7-4-14-30(24)28-25)19-8-10-22(11-9-19)33(2,31)32/h3-11,14,17-18H,12-13,15-16H2,1-2H3,(H,26,28)
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n/an/a 0.700n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured aft...


J Med Chem 55: 5243-54 (2012)


Article DOI: 10.1021/jm300248q
BindingDB Entry DOI: 10.7270/Q2KH0PDQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM99529
PNG
(CHEMBL2062802 | US8501936, 27)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cccn2nc(Nc3cccc(c3)N3CCOCC3)nc12
Show InChI InChI=1S/C23H23N5O3S/c1-32(29,30)20-9-7-17(8-10-20)21-6-3-11-28-22(21)25-23(26-28)24-18-4-2-5-19(16-18)27-12-14-31-15-13-27/h2-11,16H,12-15H2,1H3,(H,24,26)
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n/an/a 0.800n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured aft...


J Med Chem 55: 5243-54 (2012)


Article DOI: 10.1021/jm300248q
BindingDB Entry DOI: 10.7270/Q2KH0PDQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50389186
PNG
(CHEMBL2062803 | US8501936, 4)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cccn2nc(Nc3ccc(cc3)N3CCOCC3)nc12
Show InChI InChI=1S/C23H23N5O3S/c1-32(29,30)20-10-4-17(5-11-20)21-3-2-12-28-22(21)25-23(26-28)24-18-6-8-19(9-7-18)27-13-15-31-16-14-27/h2-12H,13-16H2,1H3,(H,24,26)
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n/an/a 0.900n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured aft...


J Med Chem 55: 5243-54 (2012)


Article DOI: 10.1021/jm300248q
BindingDB Entry DOI: 10.7270/Q2KH0PDQ
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)


(Homo sapiens (Human))
BDBM50236262
PNG
(7-[(1E)-1-(methoxyimino)ethyl]-19-methyl-3-propyl-...)
Show SMILES CCCn1c2ccc(cc2c2c3CNC(=O)c3c3-c4cn(C)nc4CCc3c12)C(\C)=N\OC
Show InChI InChI=1S/C26H27N5O2/c1-5-10-31-21-9-6-15(14(2)29-33-4)11-17(21)23-18-12-27-26(32)24(18)22-16(25(23)31)7-8-20-19(22)13-30(3)28-20/h6,9,11,13H,5,7-8,10,12H2,1-4H3,(H,27,32)/b29-14+
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n/an/a 1n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC cells at 50 nM relative to control


Bioorg Med Chem Lett 18: 1916-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.001
BindingDB Entry DOI: 10.7270/Q27M07PV
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50385593
PNG
(CHEMBL2042694)
Show SMILES CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3N(C)C(=O)CCCc3c2)ncc1Cl
Show InChI InChI=1S/C22H23ClN6O3S/c1-24-33(31,32)19-8-4-3-7-17(19)27-21-16(23)13-25-22(28-21)26-15-10-11-18-14(12-15)6-5-9-20(30)29(18)2/h3-4,7-8,10-13,24H,5-6,9H2,1-2H3,(H2,25,26,27,28)
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ALK


ACS Med Chem Lett 1: 493-498 (2010)


Article DOI: 10.1021/ml100158s
BindingDB Entry DOI: 10.7270/Q2NG4RNG
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50193810
PNG
(CHEMBL3972653)
Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2ccc3C[C@@H](CCCc3c2OC)N2CCN(CCO)CC2)ncc1Cl |r|
Show InChI InChI=1/C30H38ClN7O3/c1-32-29(40)23-7-3-4-9-25(23)34-28-24(31)19-33-30(36-28)35-26-11-10-20-18-21(6-5-8-22(20)27(26)41-2)38-14-12-37(13-15-38)16-17-39/h3-4,7,9-11,19,21,39H,5-6,8,12-18H2,1-2H3,(H,32,40)(H2,33,34,35,36)/t21-/s2
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n/an/a 1n/an/an/an/an/an/a



Teva Branded Pharmaceutical Products R&D

Curated by ChEMBL


Assay Description
Inhibition of human FAK expressed in baculovirus after 30 mins using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate by TRF assay


J Med Chem 59: 7478-96 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00487
BindingDB Entry DOI: 10.7270/Q2D79DC2
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))
BDBM50236260
PNG
(7-[(1E)-1-(hydroxyimino)ethyl]-19-methyl-3,13,19,2...)
Show SMILES CC(N=O)c1ccc2[nH]c3c4CCc5nn(C)cc5-c4c4C(=O)NCc4c3c2c1
Show InChI InChI=1S/C22H19N5O2/c1-10(26-29)11-3-5-16-13(7-11)19-14-8-23-22(28)20(14)18-12(21(19)24-16)4-6-17-15(18)9-27(2)25-17/h3,5,7,9-10,24H,4,6,8H2,1-2H3,(H,23,28)
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n/an/a 1n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant VEGFR2 by HTRF assay


Bioorg Med Chem Lett 18: 1916-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.001
BindingDB Entry DOI: 10.7270/Q27M07PV
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))
BDBM50236266
PNG
(7-[(1E)-1-(methoxyimino)ethyl]-19-methyl-3,13,19,2...)
Show SMILES CO\N=C(/C)c1ccc2[nH]c3c4CCc5nn(C)cc5-c4c4C(=O)NCc4c3c2c1
Show InChI InChI=1S/C23H21N5O2/c1-11(27-30-3)12-4-6-17-14(8-12)20-15-9-24-23(29)21(15)19-13(22(20)25-17)5-7-18-16(19)10-28(2)26-18/h4,6,8,10,25H,5,7,9H2,1-3H3,(H,24,29)/b27-11+
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant VEGFR2 by HTRF assay


Bioorg Med Chem Lett 18: 1916-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.001
BindingDB Entry DOI: 10.7270/Q27M07PV
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))
BDBM50236262
PNG
(7-[(1E)-1-(methoxyimino)ethyl]-19-methyl-3-propyl-...)
Show SMILES CCCn1c2ccc(cc2c2c3CNC(=O)c3c3-c4cn(C)nc4CCc3c12)C(\C)=N\OC
Show InChI InChI=1S/C26H27N5O2/c1-5-10-31-21-9-6-15(14(2)29-33-4)11-17(21)23-18-12-27-26(32)24(18)22-16(25(23)31)7-8-20-19(22)13-30(3)28-20/h6,9,11,13H,5,7-8,10,12H2,1-4H3,(H,27,32)/b29-14+
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant VEGFR2 by HTRF assay


Bioorg Med Chem Lett 18: 1916-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.001
BindingDB Entry DOI: 10.7270/Q27M07PV
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))
BDBM50375196
PNG
(CHEMBL402531)
Show SMILES CCn1c2ccc(cc2c2c3CNC(=O)c3c3-c4cn(C)nc4CCc3c12)C(=O)c1cccs1
Show InChI InChI=1S/C27H22N4O2S/c1-3-31-20-9-6-14(26(32)21-5-4-10-34-21)11-16(20)23-17-12-28-27(33)24(17)22-15(25(23)31)7-8-19-18(22)13-30(2)29-19/h4-6,9-11,13H,3,7-8,12H2,1-2H3,(H,28,33)
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n/an/a 1n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2


Bioorg Med Chem Lett 18: 2368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.069
BindingDB Entry DOI: 10.7270/Q2ZG6T3P
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM99559
PNG
(CHEMBL2062808 | US8501936, 57)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cccn2nc(Nc3cccc(c3)N3CCC(CC3)N3CCOCC3)nc12
Show InChI InChI=1S/C28H32N6O3S/c1-38(35,36)25-9-7-21(8-10-25)26-6-3-13-34-27(26)30-28(31-34)29-22-4-2-5-24(20-22)32-14-11-23(12-15-32)33-16-18-37-19-17-33/h2-10,13,20,23H,11-12,14-19H2,1H3,(H,29,31)
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n/an/a 1.10n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured aft...


J Med Chem 55: 5243-54 (2012)


Article DOI: 10.1021/jm300248q
BindingDB Entry DOI: 10.7270/Q2KH0PDQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM99555
PNG
(CHEMBL2062810 | US8501936, 53)
Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cccn2nc(Nc3cccc(c3)N3CCN(C)CC3)nc12
Show InChI InChI=1S/C26H30N6O2S/c1-19(2)35(33,34)23-11-9-20(10-12-23)24-8-5-13-32-25(24)28-26(29-32)27-21-6-4-7-22(18-21)31-16-14-30(3)15-17-31/h4-13,18-19H,14-17H2,1-3H3,(H,27,29)
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n/an/a 1.27n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured aft...


J Med Chem 55: 5243-54 (2012)


Article DOI: 10.1021/jm300248q
BindingDB Entry DOI: 10.7270/Q2KH0PDQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM99611
PNG
(CHEMBL2062801 | US8501936, 112)
Show SMILES CS(=O)(=O)c1ccc(Nc2nc3c(cccn3n2)-c2ccc(cc2)S(C)(=O)=O)cc1
Show InChI InChI=1S/C20H18N4O4S2/c1-29(25,26)16-9-5-14(6-10-16)18-4-3-13-24-19(18)22-20(23-24)21-15-7-11-17(12-8-15)30(2,27)28/h3-13H,1-2H3,(H,21,23)
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n/an/a 1.30n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured aft...


J Med Chem 55: 5243-54 (2012)


Article DOI: 10.1021/jm300248q
BindingDB Entry DOI: 10.7270/Q2KH0PDQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM99542
PNG
(CHEMBL2062798 | US8501936, 40)
Show SMILES COc1cccc(Nc2nc3c(cccn3n2)-c2ccc(cc2)S(C)(=O)=O)c1
Show InChI InChI=1S/C20H18N4O3S/c1-27-16-6-3-5-15(13-16)21-20-22-19-18(7-4-12-24(19)23-20)14-8-10-17(11-9-14)28(2,25)26/h3-13H,1-2H3,(H,21,23)
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured aft...


J Med Chem 55: 5243-54 (2012)


Article DOI: 10.1021/jm300248q
BindingDB Entry DOI: 10.7270/Q2KH0PDQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM99560
PNG
(CHEMBL2062529 | US8501936, 58)
Show SMILES CN1CCN(CC1)C1CCN(CC1)c1cccc(Nc2nc3c(cccn3n2)-c2ccc(cc2)S(C)(=O)=O)c1
Show InChI InChI=1S/C29H35N7O2S/c1-33-17-19-35(20-18-33)24-12-15-34(16-13-24)25-6-3-5-23(21-25)30-29-31-28-27(7-4-14-36(28)32-29)22-8-10-26(11-9-22)39(2,37)38/h3-11,14,21,24H,12-13,15-20H2,1-2H3,(H,30,32)
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured aft...


J Med Chem 55: 5243-54 (2012)


Article DOI: 10.1021/jm300248q
BindingDB Entry DOI: 10.7270/Q2KH0PDQ
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50193812
PNG
(CHEMBL3908493)
Show SMILES [H][C@@]12C[C@@]([H])(C=C1)[C@@H]([C@@H]2Nc1nc(Nc2ccc3C[C@@H](CCCc3c2OC)N2CCOCC2)ncc1Cl)C(N)=O |r,c:5|
Show InChI InChI=1/C28H35ClN6O3/c1-37-25-20-4-2-3-19(35-9-11-38-12-10-35)14-16(20)7-8-22(25)32-28-31-15-21(29)27(34-28)33-24-18-6-5-17(13-18)23(24)26(30)36/h5-8,15,17-19,23-24H,2-4,9-14H2,1H3,(H2,30,36)(H2,31,32,33,34)/t17-,18+,19-,23+,24-/s2
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Teva Branded Pharmaceutical Products R&D

Curated by ChEMBL


Assay Description
Inhibition of human ALK expressed in baculovirus using recombinant GST PLC-gamma as substrate assessed as phosphorylation of the substrate after 15 m...


J Med Chem 59: 7478-96 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00487
BindingDB Entry DOI: 10.7270/Q2D79DC2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50389176
PNG
(CHEMBL2062796)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cccn2nc(Nc3ccccc3)nc12
Show InChI InChI=1S/C19H16N4O2S/c1-26(24,25)16-11-9-14(10-12-16)17-8-5-13-23-18(17)21-19(22-23)20-15-6-3-2-4-7-15/h2-13H,1H3,(H,20,22)
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n/an/a 1.5n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured aft...


J Med Chem 55: 5243-54 (2012)


Article DOI: 10.1021/jm300248q
BindingDB Entry DOI: 10.7270/Q2KH0PDQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50136008
PNG
(12-(3-hydroxypropyl)-9-isopropoxymethyl-6,7,12,13-...)
Show SMILES CC(C)OCc1ccc2n(CCCO)c3c4Cc5ccccc5-c4c4C(=O)NCc4c3c2c1
Show InChI InChI=1S/C28H28N2O3/c1-16(2)33-15-17-8-9-23-20(12-17)25-22-14-29-28(32)26(22)24-19-7-4-3-6-18(19)13-21(24)27(25)30(23)10-5-11-31/h3-4,6-9,12,16,31H,5,10-11,13-15H2,1-2H3,(H,29,32)
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n/an/a 1.60n/an/an/an/an/an/a



Cephalon, Inc

Curated by ChEMBL


Assay Description
Inhibition of Tyrosine-protein kinase receptor FLT3 (fms-related tyrosine kinase 3) receptor


J Med Chem 46: 5375-88 (2003)


Article DOI: 10.1021/jm0301641
BindingDB Entry DOI: 10.7270/Q2V69J1X
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM99537
PNG
(CHEMBL2062804 | US8501936, 35)
Show SMILES CN1CCN(CC1)c1cccc(Nc2nc3c(cccn3n2)-c2ccc(cc2)S(C)(=O)=O)c1
Show InChI InChI=1S/C24H26N6O2S/c1-28-13-15-29(16-14-28)20-6-3-5-19(17-20)25-24-26-23-22(7-4-12-30(23)27-24)18-8-10-21(11-9-18)33(2,31)32/h3-12,17H,13-16H2,1-2H3,(H,25,27)
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n/an/a 1.80n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured aft...


J Med Chem 55: 5243-54 (2012)


Article DOI: 10.1021/jm300248q
BindingDB Entry DOI: 10.7270/Q2KH0PDQ
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50389154
PNG
(CHEMBL2064666)
Show SMILES COc1c(Nc2ncc(Cl)c(N[C@@H]3[C@@H]4C[C@@H](C=C4)[C@@H]3C(N)=O)n2)ccc2CC[C@@H](CCc12)N1CCOCC1 |r,c:16|
Show InChI InChI=1S/C28H35ClN6O3/c1-37-25-20-8-7-19(35-10-12-38-13-11-35)6-4-16(20)5-9-22(25)32-28-31-15-21(29)27(34-28)33-24-18-3-2-17(14-18)23(24)26(30)36/h2-3,5,9,15,17-19,23-24H,4,6-8,10-14H2,1H3,(H2,30,36)(H2,31,32,33,34)/t17-,18+,19+,23+,24-/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ALK cytoplasmic domain expressed in baculovirus using GST-PLCgamma as substrate preincubated for 15 mins before substrate additio...


J Med Chem 55: 4580-93 (2012)


Article DOI: 10.1021/jm201550q
BindingDB Entry DOI: 10.7270/Q23F4QQN
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50389154
PNG
(CHEMBL2064666)
Show SMILES COc1c(Nc2ncc(Cl)c(N[C@@H]3[C@@H]4C[C@@H](C=C4)[C@@H]3C(N)=O)n2)ccc2CC[C@@H](CCc12)N1CCOCC1 |r,c:16|
Show InChI InChI=1S/C28H35ClN6O3/c1-37-25-20-8-7-19(35-10-12-38-13-11-35)6-4-16(20)5-9-22(25)32-28-31-15-21(29)27(34-28)33-24-18-3-2-17(14-18)23(24)26(30)36/h2-3,5,9,15,17-19,23-24H,4,6-8,10-14H2,1H3,(H2,30,36)(H2,31,32,33,34)/t17-,18+,19+,23+,24-/m1/s1
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Teva Branded Pharmaceutical Products R&D

Curated by ChEMBL


Assay Description
Inhibition of human ALK expressed in baculovirus using recombinant GST PLC-gamma as substrate assessed as phosphorylation of the substrate after 15 m...


J Med Chem 59: 7478-96 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00487
BindingDB Entry DOI: 10.7270/Q2D79DC2
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))
BDBM50236246
PNG
(7-[(1E)-1-(ethoxyimino)ethyl]-19-methyl-3,13,19,20...)
Show SMILES CCO\N=C(/C)c1ccc2[nH]c3c4CCc5nn(C)cc5-c4c4C(=O)NCc4c3c2c1
Show InChI InChI=1S/C24H23N5O2/c1-4-31-28-12(2)13-5-7-18-15(9-13)21-16-10-25-24(30)22(16)20-14(23(21)26-18)6-8-19-17(20)11-29(3)27-19/h5,7,9,11,26H,4,6,8,10H2,1-3H3,(H,25,30)/b28-12+
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n/an/a 2n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant VEGFR2 by HTRF assay


Bioorg Med Chem Lett 18: 1916-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.001
BindingDB Entry DOI: 10.7270/Q27M07PV
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))
BDBM50236270
PNG
(1-(4-(4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimi...)
Show SMILES COc1ccc(cc1)-c1oc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2c(F)cccc2C(F)(F)F)cc1
Show InChI InChI=1S/C27H19F4N5O3/c1-38-17-11-7-15(8-12-17)23-20(21-24(32)33-13-34-25(21)39-23)14-5-9-16(10-6-14)35-26(37)36-22-18(27(29,30)31)3-2-4-19(22)28/h2-13H,1H3,(H2,32,33,34)(H2,35,36,37)
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TIE2 by HTRF assay


Bioorg Med Chem Lett 18: 1916-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.001
BindingDB Entry DOI: 10.7270/Q27M07PV
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50193811
PNG
(CHEMBL3951811)
Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2ccc3C[C@H](CCCc3c2OC)N2CCN(CCO)CC2)ncc1Cl |r|
Show InChI InChI=1/C30H38ClN7O3/c1-32-29(40)23-7-3-4-9-25(23)34-28-24(31)19-33-30(36-28)35-26-11-10-20-18-21(6-5-8-22(20)27(26)41-2)38-14-12-37(13-15-38)16-17-39/h3-4,7,9-11,19,21,39H,5-6,8,12-18H2,1-2H3,(H,32,40)(H2,33,34,35,36)/t21-/s2
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Teva Branded Pharmaceutical Products R&D

Curated by ChEMBL


Assay Description
Inhibition of human FAK expressed in baculovirus after 30 mins using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate by TRF assay


J Med Chem 59: 7478-96 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00487
BindingDB Entry DOI: 10.7270/Q2D79DC2
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50193823
PNG
(CHEMBL3934268)
Show SMILES COc1c(Nc2ncc(Cl)c(Nc3ccccc3N(C)S(C)(=O)=O)n2)ccc2CC(CCCc12)N1CCN(CCO)CC1
Show InChI InChI=1/C30H40ClN7O4S/c1-36(43(3,40)41)27-10-5-4-9-25(27)33-29-24(31)20-32-30(35-29)34-26-12-11-21-19-22(7-6-8-23(21)28(26)42-2)38-15-13-37(14-16-38)17-18-39/h4-5,9-12,20,22,39H,6-8,13-19H2,1-3H3,(H2,32,33,34,35)
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Teva Branded Pharmaceutical Products R&D

Curated by ChEMBL


Assay Description
Inhibition of human ALK expressed in baculovirus using recombinant GST PLC-gamma as substrate assessed as phosphorylation of the substrate after 15 m...


J Med Chem 59: 7478-96 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00487
BindingDB Entry DOI: 10.7270/Q2D79DC2
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))
BDBM50375205
PNG
(CHEMBL428876)
Show SMILES Cn1cc-2c(CCc3c-2c2C(=O)NCc2c2c4cc(ccc4[nH]c32)C(=O)c2cccs2)n1
Show InChI InChI=1S/C25H18N4O2S/c1-29-11-16-18(28-29)7-5-13-20(16)22-15(10-26-25(22)31)21-14-9-12(4-6-17(14)27-23(13)21)24(30)19-3-2-8-32-19/h2-4,6,8-9,11,27H,5,7,10H2,1H3,(H,26,31)
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2


Bioorg Med Chem Lett 18: 2368-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.069
BindingDB Entry DOI: 10.7270/Q2ZG6T3P
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))
BDBM50236263
PNG
(19-methyl-7-[(1E)-1-[(2-methylpropoxy)imino]ethyl]...)
Show SMILES CC(C)CO\N=C(/C)c1ccc2n(C(C)C)c3c4CCc5nn(C)cc5-c4c4C(=O)NCc4c3c2c1
Show InChI InChI=1S/C29H33N5O2/c1-15(2)14-36-32-17(5)18-7-10-24-20(11-18)26-21-12-30-29(35)27(21)25-19(28(26)34(24)16(3)4)8-9-23-22(25)13-33(6)31-23/h7,10-11,13,15-16H,8-9,12,14H2,1-6H3,(H,30,35)/b32-17+
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC cells at 50 nM relative to control


Bioorg Med Chem Lett 18: 1916-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.001
BindingDB Entry DOI: 10.7270/Q27M07PV
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50193807
PNG
(CHEMBL3961771)
Show SMILES COc1c(Nc2ncc(Cl)c(Nc3ccccc3N(C)S(C)(=O)=O)n2)ccc2CC(CCCc12)N1CCN(C)CC1
Show InChI InChI=1/C29H38ClN7O3S/c1-35-14-16-37(17-15-35)21-8-7-9-22-20(18-21)12-13-25(27(22)40-3)33-29-31-19-23(30)28(34-29)32-24-10-5-6-11-26(24)36(2)41(4,38)39/h5-6,10-13,19,21H,7-9,14-18H2,1-4H3,(H2,31,32,33,34)
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Teva Branded Pharmaceutical Products R&D

Curated by ChEMBL


Assay Description
Inhibition of human FAK expressed in baculovirus after 30 mins using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate by TRF assay


J Med Chem 59: 7478-96 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00487
BindingDB Entry DOI: 10.7270/Q2D79DC2
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50193813
PNG
(CHEMBL3934099)
Show SMILES COc1c(Nc2ncc(Cl)c(Nc3ccccc3-n3cccn3)n2)ccc2CC(CCCc12)N1CCN(CCO)CC1
Show InChI InChI=1/C31H37ClN8O2/c1-42-29-24-7-4-6-23(39-16-14-38(15-17-39)18-19-41)20-22(24)10-11-27(29)36-31-33-21-25(32)30(37-31)35-26-8-2-3-9-28(26)40-13-5-12-34-40/h2-3,5,8-13,21,23,41H,4,6-7,14-20H2,1H3,(H2,33,35,36,37)
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Teva Branded Pharmaceutical Products R&D

Curated by ChEMBL


Assay Description
Inhibition of human ALK expressed in baculovirus using recombinant GST PLC-gamma as substrate assessed as phosphorylation of the substrate after 15 m...


J Med Chem 59: 7478-96 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00487
BindingDB Entry DOI: 10.7270/Q2D79DC2
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50193807
PNG
(CHEMBL3961771)
Show SMILES COc1c(Nc2ncc(Cl)c(Nc3ccccc3N(C)S(C)(=O)=O)n2)ccc2CC(CCCc12)N1CCN(C)CC1
Show InChI InChI=1/C29H38ClN7O3S/c1-35-14-16-37(17-15-35)21-8-7-9-22-20(18-21)12-13-25(27(22)40-3)33-29-31-19-23(30)28(34-29)32-24-10-5-6-11-26(24)36(2)41(4,38)39/h5-6,10-13,19,21H,7-9,14-18H2,1-4H3,(H2,31,32,33,34)
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Teva Branded Pharmaceutical Products R&D

Curated by ChEMBL


Assay Description
Inhibition of human ALK expressed in baculovirus using recombinant GST PLC-gamma as substrate assessed as phosphorylation of the substrate after 15 m...


J Med Chem 59: 7478-96 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00487
BindingDB Entry DOI: 10.7270/Q2D79DC2
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50193823
PNG
(CHEMBL3934268)
Show SMILES COc1c(Nc2ncc(Cl)c(Nc3ccccc3N(C)S(C)(=O)=O)n2)ccc2CC(CCCc12)N1CCN(CCO)CC1
Show InChI InChI=1/C30H40ClN7O4S/c1-36(43(3,40)41)27-10-5-4-9-25(27)33-29-24(31)20-32-30(35-29)34-26-12-11-21-19-22(7-6-8-23(21)28(26)42-2)38-15-13-37(14-16-38)17-18-39/h4-5,9-12,20,22,39H,6-8,13-19H2,1-3H3,(H2,32,33,34,35)
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Teva Branded Pharmaceutical Products R&D

Curated by ChEMBL


Assay Description
Inhibition of human FAK expressed in baculovirus after 30 mins using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate by TRF assay


J Med Chem 59: 7478-96 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00487
BindingDB Entry DOI: 10.7270/Q2D79DC2
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50385602
PNG
(CHEMBL2042983)
Show SMILES CCN1c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2CCCC1=O
Show InChI InChI=1S/C26H30ClN5O4S/c1-5-32-21-14-22(36-4)20(13-17(21)9-8-12-24(32)33)30-26-28-15-18(27)25(31-26)29-19-10-6-7-11-23(19)37(34,35)16(2)3/h6-7,10-11,13-16H,5,8-9,12H2,1-4H3,(H2,28,29,30,31)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of ALK


ACS Med Chem Lett 1: 493-498 (2010)


Article DOI: 10.1021/ml100158s
BindingDB Entry DOI: 10.7270/Q2NG4RNG
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50101803
PNG
(CHEMBL3398174)
Show SMILES COc1ccccc1-c1ccc2cnc(Nc3ccc(cc3OC)[C@@H]3CCN(CCO)C[C@@H]3O)nn12 |r|
Show InChI InChI=1/C27H31N5O4/c1-35-25-6-4-3-5-21(25)23-10-8-19-16-28-27(30-32(19)23)29-22-9-7-18(15-26(22)36-2)20-11-12-31(13-14-33)17-24(20)34/h3-10,15-16,20,24,33-34H,11-14,17H2,1-2H3,(H,29,30)/t20-,24-/s2
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Teva Branded Pharmaceutical Products R&D, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK (unknown origin) by enzymatic assay


Bioorg Med Chem Lett 25: 1047-52 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.019
BindingDB Entry DOI: 10.7270/Q2GB25SJ
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))
BDBM50379186
PNG
(CEP-11981 | CHEMBL2010872)
Show SMILES CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3CNC(=O)c3c3-c4cn(C)nc4CCc3c12
Show InChI InChI=1S/C28H27N7O/c1-15(2)13-35-22-8-5-16(32-28-29-9-4-10-30-28)11-18(22)24-19-12-31-27(36)25(19)23-17(26(24)35)6-7-21-20(23)14-34(3)33-21/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H,31,36)(H,29,30,32)
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VEGFR1 using ATP as substrate


J Med Chem 55: 903-13 (2012)


Article DOI: 10.1021/jm201449n
BindingDB Entry DOI: 10.7270/Q2ZS2XHW
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50101810
PNG
(CHEMBL3398166)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1)[C@@]1(O)CCN(C)C[C@@H]1O |r|
Show InChI InChI=1/C26H29N5O4/c1-30-13-12-26(33,24(32)16-30)17-8-10-20(23(14-17)35-3)28-25-27-15-18-9-11-21(31(18)29-25)19-6-4-5-7-22(19)34-2/h4-11,14-15,24,32-33H,12-13,16H2,1-3H3,(H,28,29)/t24-,26-/s2
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Teva Branded Pharmaceutical Products R&D, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK (unknown origin) by enzymatic assay


Bioorg Med Chem Lett 25: 1047-52 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.019
BindingDB Entry DOI: 10.7270/Q2GB25SJ
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))
BDBM50236264
PNG
(19-methyl-7-[(1E)-1-[(propan-2-yloxy)imino]ethyl]-...)
Show SMILES CC(C)O\N=C(/C)c1ccc2[nH]c3c4CCc5nn(C)cc5-c4c4C(=O)NCc4c3c2c1
Show InChI InChI=1S/C25H25N5O2/c1-12(2)32-29-13(3)14-5-7-19-16(9-14)22-17-10-26-25(31)23(17)21-15(24(22)27-19)6-8-20-18(21)11-30(4)28-20/h5,7,9,11-12,27H,6,8,10H2,1-4H3,(H,26,31)/b29-13+
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant VEGFR2 by HTRF assay


Bioorg Med Chem Lett 18: 1916-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.001
BindingDB Entry DOI: 10.7270/Q27M07PV
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50101805
PNG
(CHEMBL3398172)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1)C1CCN(C)CC1O
Show InChI InChI=1/C26H29N5O3/c1-30-13-12-19(23(32)16-30)17-8-10-21(25(14-17)34-3)28-26-27-15-18-9-11-22(31(18)29-26)20-6-4-5-7-24(20)33-2/h4-11,14-15,19,23,32H,12-13,16H2,1-3H3,(H,28,29)
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Teva Branded Pharmaceutical Products R&D, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK (unknown origin) by enzymatic assay


Bioorg Med Chem Lett 25: 1047-52 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.019
BindingDB Entry DOI: 10.7270/Q2GB25SJ
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50379186
PNG
(CEP-11981 | CHEMBL2010872)
Show SMILES CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3CNC(=O)c3c3-c4cn(C)nc4CCc3c12
Show InChI InChI=1S/C28H27N7O/c1-15(2)13-35-22-8-5-16(32-28-29-9-4-10-30-28)11-18(22)24-19-12-31-27(36)25(19)23-17(26(24)35)6-7-21-20(23)14-34(3)33-21/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H,31,36)(H,29,30,32)
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Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TRK-A using ATP as substrate


J Med Chem 55: 903-13 (2012)


Article DOI: 10.1021/jm201449n
BindingDB Entry DOI: 10.7270/Q2ZS2XHW
More data for this
Ligand-Target Pair
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