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Compile Data Set for Download or QSAR

Found 354 hits with Last Name = 'tan' and Initial = 'yc'   
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
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50312996
PNG
((R,S)-3-(5-chloro-1-methyl-1H-indol-3-yl)-4-(3-(2,...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cccc(NCC(O)CO)c2)c2cc(Cl)ccc12 |t:4|
Show InChI InChI=1S/C22H20ClN3O4/c1-26-10-17(16-8-13(23)5-6-18(16)26)20-19(21(29)25-22(20)30)12-3-2-4-14(7-12)24-9-15(28)11-27/h2-8,10,15,24,27-28H,9,11H2,1H3,(H,25,29,30)
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n/an/a 0.400n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...


Bioorg Med Chem Lett 20: 1693-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.038
BindingDB Entry DOI: 10.7270/Q2ZK5HNS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313013
PNG
(CHEMBL1080901 | CT-98024 | N2-(2-(4-(2,4-dichlorop...)
Show SMILES Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(n2)-c2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O
Show InChI InChI=1S/C20H17Cl2N9O2/c21-11-1-2-12(14(22)9-11)17-13(19-25-6-7-26-19)10-28-20(30-17)27-8-5-24-16-4-3-15(31(32)33)18(23)29-16/h1-4,6-7,9-10H,5,8H2,(H,25,26)(H3,23,24,29)(H,27,28,30)
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n/an/a 0.560n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...


Bioorg Med Chem Lett 20: 1693-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.038
BindingDB Entry DOI: 10.7270/Q2ZK5HNS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50312997
PNG
(3-(3-(3-hydroxypropylamino)phenyl)-4-(1-methyl-1H-...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cccc(NCCCO)c2)c2ccccc12 |t:4|
Show InChI InChI=1S/C22H21N3O3/c1-25-13-17(16-8-2-3-9-18(16)25)20-19(21(27)24-22(20)28)14-6-4-7-15(12-14)23-10-5-11-26/h2-4,6-9,12-13,23,26H,5,10-11H2,1H3,(H,24,27,28)
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Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...


Bioorg Med Chem Lett 20: 1693-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.038
BindingDB Entry DOI: 10.7270/Q2ZK5HNS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431385
PNG
(CHEMBL2346686)
Show SMILES Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2cc(OC(F)F)ccc12
Show InChI InChI=1S/C20H20F2N6O2/c1-20(2,3)26-18(29)12-8-23-17-16(12)25-13(9-24-17)15-11-7-10(30-19(21)22)5-6-14(11)28(4)27-15/h5-9,19H,1-4H3,(H,23,24)(H,26,29)
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50400047
PNG
(BIIB-057 | CHEMBL2177736 | US9579320, Example 87)
Show SMILES N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(c2)-n2nccn2)n1 |r|
Show InChI InChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)/t15-,16+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50312998
PNG
((R,S)-3-(3-(2,3-dihydroxypropyl)phenyl)-4-(5-fluor...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cccc(CC(O)CO)c2)c2cc(F)ccc12 |t:4|
Show InChI InChI=1S/C22H19FN2O4/c1-25-10-17(16-9-14(23)5-6-18(16)25)20-19(21(28)24-22(20)29)13-4-2-3-12(7-13)8-15(27)11-26/h2-7,9-10,15,26-27H,8,11H2,1H3,(H,24,28,29)
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n/an/a 1.80n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...


Bioorg Med Chem Lett 20: 1693-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.038
BindingDB Entry DOI: 10.7270/Q2ZK5HNS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM2647
PNG
((Phenylindolyl)maleimide deriv. 69 | 3-(3-aminophe...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cccc(N)c2)c2ccccc12 |t:4|
Show InChI InChI=1S/C19H15N3O2/c1-22-10-14(13-7-2-3-8-15(13)22)17-16(18(23)21-19(17)24)11-5-4-6-12(20)9-11/h2-10H,20H2,1H3,(H,21,23,24)
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n/an/a 1.80n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...


Bioorg Med Chem Lett 20: 1693-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.038
BindingDB Entry DOI: 10.7270/Q2ZK5HNS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431372
PNG
(CHEMBL2347988)
Show SMILES CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)-c1nn(CCC(O)CO)c2ccc(OC(F)F)cc12
Show InChI InChI=1S/C23H26F2N6O4/c1-23(2,3)29-21(34)15-9-26-20-19(15)28-16(10-27-20)18-14-8-13(35-22(24)25)4-5-17(14)31(30-18)7-6-12(33)11-32/h4-5,8-10,12,22,32-33H,6-7,11H2,1-3H3,(H,26,27)(H,29,34)
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431383
PNG
(CHEMBL2347405)
Show SMILES CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)-c1n[nH]c2ccc(OC(F)F)cc12
Show InChI InChI=1S/C19H18F2N6O2/c1-19(2,3)25-17(28)11-7-22-16-15(11)24-13(8-23-16)14-10-6-9(29-18(20)21)4-5-12(10)26-27-14/h4-8,18H,1-3H3,(H,22,23)(H,25,28)(H,26,27)
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n/an/a 2n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313010
PNG
(3-(2,4-dimethoxyphenyl)-4-(1-methyl-1H-indol-3-yl)...)
Show SMILES COc1ccc(C2=C(C(=O)NC2=O)c2cn(C)c3ccccc23)c(OC)c1 |t:6|
Show InChI InChI=1S/C21H18N2O4/c1-23-11-15(13-6-4-5-7-16(13)23)19-18(20(24)22-21(19)25)14-9-8-12(26-2)10-17(14)27-3/h4-11H,1-3H3,(H,22,24,25)
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n/an/a 2.40n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...


Bioorg Med Chem Lett 20: 1693-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.038
BindingDB Entry DOI: 10.7270/Q2ZK5HNS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431382
PNG
(CHEMBL2347406)
Show SMILES CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)-c1n[nH]c2c(CO)cccc12
Show InChI InChI=1S/C19H20N6O2/c1-19(2,3)23-18(27)12-7-20-17-16(12)22-13(8-21-17)15-11-6-4-5-10(9-26)14(11)24-25-15/h4-8,26H,9H2,1-3H3,(H,20,21)(H,23,27)(H,24,25)
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n/an/a 3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431373
PNG
(CHEMBL2347420)
Show SMILES CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)-c1nn(CCCS(C)(=O)=O)c2ccc(OC(F)F)cc12
Show InChI InChI=1S/C23H26F2N6O4S/c1-23(2,3)29-21(32)15-11-26-20-19(15)28-16(12-27-20)18-14-10-13(35-22(24)25)6-7-17(14)31(30-18)8-5-9-36(4,33)34/h6-7,10-12,22H,5,8-9H2,1-4H3,(H,26,27)(H,29,32)
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431375
PNG
(CHEMBL2347418)
Show SMILES CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)-c1nn(CCCN2CCOCC2)c2ccc(OC(F)F)cc12
Show InChI InChI=1S/C26H31F2N7O3/c1-26(2,3)32-24(36)18-14-29-23-22(18)31-19(15-30-23)21-17-13-16(38-25(27)28)5-6-20(17)35(33-21)8-4-7-34-9-11-37-12-10-34/h5-6,13-15,25H,4,7-12H2,1-3H3,(H,29,30)(H,32,36)
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n/an/a 3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313000
PNG
((R)-3-(3-(2,3-dihydroxypropyl)phenyl)-4-(1-methyl-...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cccc(C[C@@H](O)CO)c2)c2ccccc12 |r,t:4|
Show InChI InChI=1S/C22H20N2O4/c1-24-11-17(16-7-2-3-8-18(16)24)20-19(21(27)23-22(20)28)14-6-4-5-13(9-14)10-15(26)12-25/h2-9,11,15,25-26H,10,12H2,1H3,(H,23,27,28)/t15-/m1/s1
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n/an/a 3.20n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...


Bioorg Med Chem Lett 20: 1693-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.038
BindingDB Entry DOI: 10.7270/Q2ZK5HNS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM2651
PNG
((Phenylindolyl)maleimide deriv. 73 | 3-(2-chloroph...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2ccccc2Cl)c2ccccc12 |t:4|
Show InChI InChI=1S/C19H13ClN2O2/c1-22-10-13(11-6-3-5-9-15(11)22)17-16(18(23)21-19(17)24)12-7-2-4-8-14(12)20/h2-10H,1H3,(H,21,23,24)
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n/an/a 3.60n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...


Bioorg Med Chem Lett 20: 1693-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.038
BindingDB Entry DOI: 10.7270/Q2ZK5HNS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431389
PNG
(CHEMBL2348854)
Show SMILES Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2ccc(F)cc12
Show InChI InChI=1S/C19H19FN6O/c1-19(2,3)24-18(27)12-8-21-17-16(12)23-13(9-22-17)15-11-6-5-10(20)7-14(11)26(4)25-15/h5-9H,1-4H3,(H,21,22)(H,24,27)
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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431379
PNG
(CHEMBL2347413)
Show SMILES Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@]4(C)C[C@H](N)C4)c3n2)c2ccc(F)cc12 |r,wU:14.13,17.17,wD:14.14,(33.77,-18.94,;32.23,-18.78,;31.21,-19.93,;29.8,-19.32,;28.47,-20.09,;28.47,-21.64,;27.14,-22.41,;25.8,-21.64,;24.33,-22.13,;23.42,-20.88,;24.32,-19.62,;23.84,-18.16,;24.87,-17.01,;22.33,-17.85,;21.85,-16.38,;20.75,-17.47,;22.55,-15.01,;21.17,-14.32,;20.69,-12.86,;20.48,-15.69,;25.8,-20.1,;27.13,-19.33,;29.95,-17.78,;28.93,-16.65,;29.39,-15.19,;30.89,-14.86,;31.36,-13.39,;31.93,-16,;31.46,-17.46,)|
Show InChI InChI=1S/C20H20FN7O/c1-20(6-11(22)7-20)26-19(29)13-8-23-18-17(13)25-14(9-24-18)16-12-4-3-10(21)5-15(12)28(2)27-16/h3-5,8-9,11H,6-7,22H2,1-2H3,(H,23,24)(H,26,29)/t11-,20+
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431376
PNG
(CHEMBL2347417)
Show SMILES CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)-c1nn(CCCN2CC(C2)C#N)c2ccc(OC(F)F)cc12
Show InChI InChI=1S/C26H28F2N8O2/c1-26(2,3)33-24(37)18-11-30-23-22(18)32-19(12-31-23)21-17-9-16(38-25(27)28)5-6-20(17)36(34-21)8-4-7-35-13-15(10-29)14-35/h5-6,9,11-12,15,25H,4,7-8,13-14H2,1-3H3,(H,30,31)(H,33,37)
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431367
PNG
(CHEMBL2347994)
Show SMILES CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)-c1nn(C2CCNCC2)c2cc(F)ccc12
Show InChI InChI=1S/C23H26FN7O/c1-23(2,3)29-22(32)16-11-26-21-20(16)28-17(12-27-21)19-15-5-4-13(24)10-18(15)31(30-19)14-6-8-25-9-7-14/h4-5,10-12,14,25H,6-9H2,1-3H3,(H,26,27)(H,29,32)
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431384
PNG
(CHEMBL2348858)
Show SMILES Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2cc(CO)ccc12
Show InChI InChI=1S/C20H22N6O2/c1-20(2,3)24-19(28)13-8-21-18-17(13)23-14(9-22-18)16-12-7-11(10-27)5-6-15(12)26(4)25-16/h5-9,27H,10H2,1-4H3,(H,21,22)(H,24,28)
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431395
PNG
(CHEMBL2347415)
Show SMILES CN(C)CCCn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2cc(OC(F)F)ccc12
Show InChI InChI=1S/C24H29F2N7O2/c1-24(2,3)30-22(34)16-12-27-21-20(16)29-17(13-28-21)19-15-11-14(35-23(25)26)7-8-18(15)33(31-19)10-6-9-32(4)5/h7-8,11-13,23H,6,9-10H2,1-5H3,(H,27,28)(H,30,34)
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431371
PNG
(CHEMBL2347989)
Show SMILES CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)-c1nn(CCCS(C)(=O)=O)c2cc(F)ccc12
Show InChI InChI=1S/C22H25FN6O3S/c1-22(2,3)27-21(30)15-11-24-20-19(15)26-16(12-25-20)18-14-7-6-13(23)10-17(14)29(28-18)8-5-9-33(4,31)32/h6-7,10-12H,5,8-9H2,1-4H3,(H,24,25)(H,27,30)
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431370
PNG
(CHEMBL2347991)
Show SMILES CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)-c1nn(CCC(O)CO)c2cc(F)ccc12
Show InChI InChI=1S/C22H25FN6O3/c1-22(2,3)27-21(32)15-9-24-20-19(15)26-16(10-25-20)18-14-5-4-12(23)8-17(14)29(28-18)7-6-13(31)11-30/h4-5,8-10,13,30-31H,6-7,11H2,1-3H3,(H,24,25)(H,27,32)
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431387
PNG
(CHEMBL2348856)
Show SMILES Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c2ccc(Cl)cc12
Show InChI InChI=1S/C19H19ClN6O2/c1-19(2,9-27)24-18(28)12-7-21-17-16(12)23-13(8-22-17)15-11-5-4-10(20)6-14(11)26(3)25-15/h4-8,27H,9H2,1-3H3,(H,21,22)(H,24,28)
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n/an/a 6n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313003
PNG
(3-(5-chloro-1-methyl-1H-indol-3-yl)-4-(3-methoxyph...)
Show SMILES COc1cccc(c1)C1=C(C(=O)NC1=O)c1cn(C)c2ccc(Cl)cc12 |t:9|
Show InChI InChI=1S/C20H15ClN2O3/c1-23-10-15(14-9-12(21)6-7-16(14)23)18-17(19(24)22-20(18)25)11-4-3-5-13(8-11)26-2/h3-10H,1-2H3,(H,22,24,25)
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n/an/a 6.40n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...


Bioorg Med Chem Lett 20: 1693-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.038
BindingDB Entry DOI: 10.7270/Q2ZK5HNS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313009
PNG
(3-(3,4-dimethoxyphenyl)-4-(1-methyl-1H-indol-3-yl)...)
Show SMILES COc1ccc(cc1OC)C1=C(C(=O)NC1=O)c1cn(C)c2ccccc12 |t:11|
Show InChI InChI=1S/C21H18N2O4/c1-23-11-14(13-6-4-5-7-15(13)23)19-18(20(24)22-21(19)25)12-8-9-16(26-2)17(10-12)27-3/h4-11H,1-3H3,(H,22,24,25)
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Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...


Bioorg Med Chem Lett 20: 1693-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.038
BindingDB Entry DOI: 10.7270/Q2ZK5HNS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431390
PNG
(CHEMBL2348853)
Show SMILES Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2ccc(Cl)cc12
Show InChI InChI=1S/C19H19ClN6O/c1-19(2,3)24-18(27)12-8-21-17-16(12)23-13(9-22-17)15-11-6-5-10(20)7-14(11)26(4)25-15/h5-9H,1-4H3,(H,21,22)(H,24,27)
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50400046
PNG
(CHEMBL2177737)
Show SMILES COc1ccc(Nc2nc(nc3scnc23)-c2cccc(c2)C(=O)Nc2ccc(cc2)C(O)=O)cc1OC
Show InChI InChI=1S/C27H21N5O5S/c1-36-20-11-10-19(13-21(20)37-2)29-24-22-26(38-14-28-22)32-23(31-24)16-4-3-5-17(12-16)25(33)30-18-8-6-15(7-9-18)27(34)35/h3-14H,1-2H3,(H,30,33)(H,34,35)(H,29,31,32)
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313011
PNG
(31-(dimethylamino)-5,11,15,25,30-pentaazaheptacycl...)
Show SMILES CN(C)c1nc2CCCn3cc(C4=C(C(=O)NC4=O)C4=CN(CCCc1cc2)C1C=CC=CN41)c1ccccc31 |c:32,34,t:12,20|
Show InChI InChI=1S/C32H32N6O2/c1-35(2)30-21-9-7-17-37-20-26(38-18-6-5-13-27(37)38)29-28(31(39)34-32(29)40)24-19-36(25-12-4-3-11-23(24)25)16-8-10-22(33-30)15-14-21/h3-6,11-15,18-20,27H,7-10,16-17H2,1-2H3,(H,34,39,40)
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Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...


Bioorg Med Chem Lett 20: 1693-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.038
BindingDB Entry DOI: 10.7270/Q2ZK5HNS
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50440019
PNG
(CHEMBL2425654)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1nnc2ccccc12 |r,wU:4.7,wD:1.0,(2.77,-16.29,;4.12,-17.05,;4.13,-18.6,;5.48,-19.36,;6.8,-18.58,;6.79,-17.04,;5.47,-16.28,;8.15,-19.35,;9.49,-18.57,;9.49,-17.03,;10.83,-16.26,;12.15,-17.02,;12.16,-18.57,;10.83,-19.34,;13.49,-19.34,;14.91,-18.78,;15.89,-19.97,;15.06,-21.27,;15.46,-22.75,;14.39,-23.83,;12.88,-23.42,;12.49,-21.97,;13.58,-20.87,)|
Show InChI InChI=1S/C16H18N6O/c23-12-7-5-11(6-8-12)18-16-17-10-9-15(19-16)22-14-4-2-1-3-13(14)20-21-22/h1-4,9-12,23H,5-8H2,(H,17,18,19)/t11-,12-
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Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50312999
PNG
((S)-3-(3-(2,3-dihydroxypropyl)phenyl)-4-(1-methyl-...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cccc(C[C@H](O)CO)c2)c2ccccc12 |r,t:4|
Show InChI InChI=1S/C22H20N2O4/c1-24-11-17(16-7-2-3-8-18(16)24)20-19(21(27)23-22(20)28)14-6-4-5-13(9-14)10-15(26)12-25/h2-9,11,15,25-26H,10,12H2,1H3,(H,23,27,28)/t15-/m0/s1
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Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...


Bioorg Med Chem Lett 20: 1693-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.038
BindingDB Entry DOI: 10.7270/Q2ZK5HNS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313012
PNG
(10-(4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihyd...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2c3CN(CCn3c3ccccc23)C(N)=S)c2ccccc12 |t:4|
Show InChI InChI=1S/C25H21N5O2S/c1-28-12-16(14-6-2-4-8-17(14)28)21-22(24(32)27-23(21)31)20-15-7-3-5-9-18(15)30-11-10-29(25(26)33)13-19(20)30/h2-9,12H,10-11,13H2,1H3,(H2,26,33)(H,27,31,32)
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Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...


Bioorg Med Chem Lett 20: 1693-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.038
BindingDB Entry DOI: 10.7270/Q2ZK5HNS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431380
PNG
(CHEMBL2347407)
Show SMILES CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)-c1n[nH]c2c(cccc12)C(C)(C)O
Show InChI InChI=1S/C21H24N6O2/c1-20(2,3)25-19(28)12-9-22-18-17(12)24-14(10-23-18)16-11-7-6-8-13(21(4,5)29)15(11)26-27-16/h6-10,29H,1-5H3,(H,22,23)(H,25,28)(H,26,27)
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431378
PNG
(CHEMBL2347414)
Show SMILES Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@@]4(C)C[C@H](N)C4)c3n2)c2ccc(F)cc12 |r,wU:17.17,14.14,wD:14.13,(53.18,-18.88,;51.65,-18.73,;50.62,-19.88,;49.21,-19.26,;47.88,-20.04,;47.89,-21.59,;46.55,-22.36,;45.21,-21.59,;43.75,-22.07,;42.83,-20.82,;43.74,-19.57,;43.25,-18.11,;44.28,-16.96,;41.75,-17.79,;41.26,-16.33,;40.16,-17.41,;41.96,-14.96,;40.58,-14.26,;40.1,-12.8,;39.89,-15.64,;45.21,-20.04,;46.55,-19.27,;49.37,-17.72,;48.34,-16.59,;48.8,-15.14,;50.3,-14.8,;50.77,-13.34,;51.34,-15.94,;50.87,-17.4,)|
Show InChI InChI=1S/C20H20FN7O/c1-20(6-11(22)7-20)26-19(29)13-8-23-18-17(13)25-14(9-24-18)16-12-4-3-10(21)5-15(12)28(2)27-16/h3-5,8-9,11H,6-7,22H2,1-2H3,(H,23,24)(H,26,29)/t11-,20-
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431388
PNG
(CHEMBL2348855)
Show SMILES C[C@@H](CO)NC(=O)c1c[nH]c2ncc(nc12)-c1nn(C)c2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C18H17ClN6O2/c1-9(8-26)22-18(27)12-6-20-17-16(12)23-13(7-21-17)15-11-4-3-10(19)5-14(11)25(2)24-15/h3-7,9,26H,8H2,1-2H3,(H,20,21)(H,22,27)/t9-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431393
PNG
(CHEMBL2348850)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2[nH]cc(C(=O)NC(C)C)c2n1
Show InChI InChI=1S/C19H22N4O4/c1-10(2)22-19(24)12-8-20-18-16(12)23-13(9-21-18)11-6-14(25-3)17(27-5)15(7-11)26-4/h6-10H,1-5H3,(H,20,21)(H,22,24)
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n/an/a 14n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50402842
PNG
(CHEMBL2208438)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)S(C)(=O)=O)c(=O)c2ccc(C)nc2n1-c1cccc(N)c1
Show InChI InChI=1S/C25H23N3O5S/c1-15-7-12-20-23(29)21(13-16-8-10-19(11-9-16)34(3,31)32)22(25(30)33-2)28(24(20)27-15)18-6-4-5-17(26)14-18/h4-12,14H,13,26H2,1-3H3
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n/an/a 14n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after...


Bioorg Med Chem Lett 22: 7381-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.066
BindingDB Entry DOI: 10.7270/Q27S7PZ6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431402
PNG
(CHEMBL2347990)
Show SMILES CC(C)(CO)NC(=O)c1c[nH]c2ncc(nc12)-c1nn(CCC(O)CO)c2cc(F)ccc12
Show InChI InChI=1S/C22H25FN6O4/c1-22(2,11-31)27-21(33)15-8-24-20-19(15)26-16(9-25-20)18-14-4-3-12(23)7-17(14)29(28-18)6-5-13(32)10-30/h3-4,7-9,13,30-32H,5-6,10-11H2,1-2H3,(H,24,25)(H,27,33)
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n/an/a 16n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431369
PNG
(CHEMBL2347992)
Show SMILES CC(C)(CO)NC(=O)c1c[nH]c2ncc(nc12)-c1nn(CCCS(C)(=O)=O)c2cc(F)ccc12
Show InChI InChI=1S/C22H25FN6O4S/c1-22(2,12-30)27-21(31)15-10-24-20-19(15)26-16(11-25-20)18-14-6-5-13(23)9-17(14)29(28-18)7-4-8-34(3,32)33/h5-6,9-11,30H,4,7-8,12H2,1-3H3,(H,24,25)(H,27,31)
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n/an/a 16n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431381
PNG
(FOSTAMATINIB | R-788 Free acid | R-935788 Free aci...)
Show SMILES COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)N(COP(O)(O)=O)c4n3)n2)cc(OC)c1OC
Show InChI InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29)
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n/an/a 17n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50402843
PNG
(CHEMBL2204113)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)S(=O)(=O)N2CCNCC2)c(=O)c2ccc(C)nc2n1-c1ccccc1
Show InChI InChI=1S/C28H28N4O5S/c1-19-8-13-23-26(33)24(25(28(34)37-2)32(27(23)30-19)21-6-4-3-5-7-21)18-20-9-11-22(12-10-20)38(35,36)31-16-14-29-15-17-31/h3-13,29H,14-18H2,1-2H3
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n/an/a 18n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after...


Bioorg Med Chem Lett 22: 7381-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.066
BindingDB Entry DOI: 10.7270/Q27S7PZ6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431377
PNG
(CHEMBL2347416)
Show SMILES CN1CC(Cn2nc(-c3cnc4[nH]cc(C(=O)NC(C)(C)C)c4n3)c3cc(OC(F)F)ccc23)C1
Show InChI InChI=1S/C24H27F2N7O2/c1-24(2,3)30-22(34)16-8-27-21-20(16)29-17(9-28-21)19-15-7-14(35-23(25)26)5-6-18(15)33(31-19)12-13-10-32(4)11-13/h5-9,13,23H,10-12H2,1-4H3,(H,27,28)(H,30,34)
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n/an/a 19n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431365
PNG
(CHEMBL2347999)
Show SMILES CN1CCC(CC1)c1nn(-c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c2ccccc12
Show InChI InChI=1S/C24H29N7O2/c1-24(2,14-32)28-23(33)17-12-25-22-21(17)27-19(13-26-22)31-18-7-5-4-6-16(18)20(29-31)15-8-10-30(3)11-9-15/h4-7,12-13,15,32H,8-11,14H2,1-3H3,(H,25,26)(H,28,33)
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n/an/a 19n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50282633
PNG
((S)-3-(8-((dimethylamino)methyl)-6,7,8,9-tetrahydr...)
Show SMILES CN(C)C[C@H]1CCn2c(C1)c(C1=C(C(=O)NC1=O)c1cn(C)c3ccccc13)c1ccccc21 |t:12|
Show InChI InChI=1S/C28H28N4O2/c1-30(2)15-17-12-13-32-22-11-7-5-9-19(22)24(23(32)14-17)26-25(27(33)29-28(26)34)20-16-31(3)21-10-6-4-8-18(20)21/h4-11,16-17H,12-15H2,1-3H3,(H,29,33,34)/t17-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...


Bioorg Med Chem Lett 20: 1693-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.038
BindingDB Entry DOI: 10.7270/Q2ZK5HNS
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50282633
PNG
((S)-3-(8-((dimethylamino)methyl)-6,7,8,9-tetrahydr...)
Show SMILES CN(C)C[C@H]1CCn2c(C1)c(C1=C(C(=O)NC1=O)c1cn(C)c3ccccc13)c1ccccc21 |t:12|
Show InChI InChI=1S/C28H28N4O2/c1-30(2)15-17-12-13-32-22-11-7-5-9-19(22)24(23(32)14-17)26-25(27(33)29-28(26)34)20-16-31(3)21-10-6-4-8-18(20)21/h4-11,16-17H,12-15H2,1-3H3,(H,29,33,34)/t17-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of PKCalpha


Bioorg Med Chem Lett 20: 1693-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.038
BindingDB Entry DOI: 10.7270/Q2ZK5HNS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50313008
PNG
(3-(2,5-dimethoxyphenyl)-4-(1-methyl-1H-indol-3-yl)...)
Show SMILES COc1ccc(OC)c(c1)C1=C(C(=O)NC1=O)c1cn(C)c2ccccc12 |t:11|
Show InChI InChI=1S/C21H18N2O4/c1-23-11-15(13-6-4-5-7-16(13)23)19-18(20(24)22-21(19)25)14-10-12(26-2)8-9-17(14)27-3/h4-11H,1-3H3,(H,22,24,25)
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n/an/a 22n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...


Bioorg Med Chem Lett 20: 1693-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.038
BindingDB Entry DOI: 10.7270/Q2ZK5HNS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM2604
PNG
((Arylindolyl)maleimide deriv. 26 | 3-(1-methyl-1H-...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cccs2)c2ccccc12 |t:4|
Show InChI InChI=1S/C17H12N2O2S/c1-19-9-11(10-5-2-3-6-12(10)19)14-15(13-7-4-8-22-13)17(21)18-16(14)20/h2-9H,1H3,(H,18,20,21)
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n/an/a 22n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counti...


Bioorg Med Chem Lett 20: 1693-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.038
BindingDB Entry DOI: 10.7270/Q2ZK5HNS
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50402836
PNG
(CHEMBL2204096)
Show SMILES COC(=O)c1c(CN2CCC(CC2)S(C)(=O)=O)c(=O)c2ccc(F)cc2n1-c1ccccc1
Show InChI InChI=1S/C24H25FN2O5S/c1-32-24(29)22-20(15-26-12-10-18(11-13-26)33(2,30)31)23(28)19-9-8-16(25)14-21(19)27(22)17-6-4-3-5-7-17/h3-9,14,18H,10-13,15H2,1-2H3
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n/an/a 23n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P]ATP incubated for 10 mins prior to substrate addition measured after...


Bioorg Med Chem Lett 22: 7381-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.066
BindingDB Entry DOI: 10.7270/Q27S7PZ6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431394
PNG
(CHEMBL2347998)
Show SMILES CC(C)(CO)NC(=O)c1c[nH]c2ncc(nc12)-n1ncc2ccc(Cl)cc12
Show InChI InChI=1S/C18H17ClN6O2/c1-18(2,9-26)24-17(27)12-7-20-16-15(12)23-14(8-21-16)25-13-5-11(19)4-3-10(13)6-22-25/h3-8,26H,9H2,1-2H3,(H,20,21)(H,24,27)
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n/an/a 24n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50431366
PNG
(CHEMBL2347996)
Show SMILES CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)-c1ncn2CCCCc12
Show InChI InChI=1S/C18H22N6O/c1-18(2,3)23-17(25)11-8-19-16-14(11)22-12(9-20-16)15-13-6-4-5-7-24(13)10-21-15/h8-10H,4-7H2,1-3H3,(H,19,20)(H,23,25)
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n/an/a 26n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate asses...


J Med Chem 56: 1677-92 (2013)


Article DOI: 10.1021/jm301720p
BindingDB Entry DOI: 10.7270/Q22N53M0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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