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Compile Data Set for Download or QSAR

Found 31 hits Enz. Inhib. hit(s) with all data for entry = 50000930   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM25045
PNG
(3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin...)
Show SMILES Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1
Show InChI InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
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n/an/a 1.10n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human mTOR/FRAP1 using 4EBP1 as substrate in presence of [gamma-32P]ATP


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(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
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



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human SYK using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-32P]ATP


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ZAP-70


(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
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



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human ZAP70 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-32P]ATP


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50264841
PNG
(CHEMBL4076767)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2cc[nH]c2n1)N1CCOCC1
Show InChI InChI=1S/C23H30N6O2/c1-30-20-15-17(29-11-13-31-14-12-29)7-8-19(20)26-23-27-21-18(9-10-24-21)22(28-23)25-16-5-3-2-4-6-16/h7-10,15-16H,2-6,11-14H2,1H3,(H3,24,25,26,27,28)
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n/an/a 1.30n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human TYK2 using KKSRGDYMTMQIG as substrate in presence of [gamma-32P]ATP


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(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
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 1.40n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human LYN using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-32P]ATP


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50264841
PNG
(CHEMBL4076767)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2cc[nH]c2n1)N1CCOCC1
Show InChI InChI=1S/C23H30N6O2/c1-30-20-15-17(29-11-13-31-14-12-29)7-8-19(20)26-23-27-21-18(9-10-24-21)22(28-23)25-16-5-3-2-4-6-16/h7-10,15-16H,2-6,11-14H2,1H3,(H3,24,25,26,27,28)
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n/an/a 1.5n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human SYK using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-32P]ATP


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase catalytic subunit alpha


(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
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 1.60n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human PKACA using LCGRTGRRNSI as substrate in presence of [gamma-32P]ATP


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 8


(Homo sapiens (Human))
BDBM50264841
PNG
(CHEMBL4076767)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2cc[nH]c2n1)N1CCOCC1
Show InChI InChI=1S/C23H30N6O2/c1-30-20-15-17(29-11-13-31-14-12-29)7-8-19(20)26-23-27-21-18(9-10-24-21)22(28-23)25-16-5-3-2-4-6-16/h7-10,15-16H,2-6,11-14H2,1H3,(H3,24,25,26,27,28)
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n/an/a 1.70n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 using ATF2 as substrate in presence of [gamma-32P]ATP


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM25045
PNG
(3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin...)
Show SMILES Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1
Show InChI InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
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n/an/a 1.80n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin)


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(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
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 1.80n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human JAK3 using GEEEEYFELVKKKK as substrate in presence of [gamma-32P]ATP


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(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
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 1.80n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human BTK using KVEKIGEGTYGVVYK as substrate in presence of [gamma-32P]ATP


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
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
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 2n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human FAK/PTK2 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-32P]ATP


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(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
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 2n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human CDK4/cyclinD1 using RB-CTF as substrate in presence of [gamma-32P]ATP


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Yes


(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
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



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human YES/YES1 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-32P]ATP


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase Lck


(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
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 2.70n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human LCK using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-32P]ATP


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein kinase C gamma type


(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
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 2.80n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human PKCg using histone H1 as substrate in presence of [gamma-32P]ATP


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(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
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 3.5n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human TYK2 using KKSRGDYMTMQIG as substrate in presence of [gamma-32P]ATP


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM25045
PNG
(3-(4-morpholin-4-ylpyrido[2,3]furo[2,4-b]pyrimidin...)
Show SMILES Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1
Show InChI InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
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n/an/a 3.80n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta (unknown origin)


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50264841
PNG
(CHEMBL4076767)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2cc[nH]c2n1)N1CCOCC1
Show InChI InChI=1S/C23H30N6O2/c1-30-20-15-17(29-11-13-31-14-12-29)7-8-19(20)26-23-27-21-18(9-10-24-21)22(28-23)25-16-5-3-2-4-6-16/h7-10,15-16H,2-6,11-14H2,1H3,(H3,24,25,26,27,28)
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n/an/a 4.10n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta (unknown origin)


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
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
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 4.60n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human MEK1 using ERK2 as substrate in presence of [gamma-32P]ATP


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(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
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 5.40n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human PKCa using histone H1 as substrate in presence of [gamma-32P]ATP


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(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
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 5.80n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 using ATF2 as substrate in presence of [gamma-32P]ATP


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
RAC-alpha 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
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 5.90n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human AKT1 using KGSGSGRPRTSSFAEG as substrate in presence of [gamma-32P]ATP


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(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
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 7.60n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human ABL1 using EAIYAAPFAKKK as substrate in presence of [gamma-32P]ATP


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM50264841
PNG
(CHEMBL4076767)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2cc[nH]c2n1)N1CCOCC1
Show InChI InChI=1S/C23H30N6O2/c1-30-20-15-17(29-11-13-31-14-12-29)7-8-19(20)26-23-27-21-18(9-10-24-21)22(28-23)25-16-5-3-2-4-6-16/h7-10,15-16H,2-6,11-14H2,1H3,(H3,24,25,26,27,28)
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n/an/a 8.90n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human FAK/PTK2 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-32P]ATP


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50264841
PNG
(CHEMBL4076767)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2cc[nH]c2n1)N1CCOCC1
Show InChI InChI=1S/C23H30N6O2/c1-30-20-15-17(29-11-13-31-14-12-29)7-8-19(20)26-23-27-21-18(9-10-24-21)22(28-23)25-16-5-3-2-4-6-16/h7-10,15-16H,2-6,11-14H2,1H3,(H3,24,25,26,27,28)
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n/an/a 356n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged Mps1/TTK (507 to 1400 residues) using recombinant cetn2 as substrate in presence of [gamma-32P]ATP measure...


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50053315
PNG
(CHEMBL3330411)
Show SMILES COc1cc(ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1)N1CCC(O)CC1
Show InChI InChI=1S/C27H32N6O4S/c1-17(2)38(35,36)24-7-5-4-6-22(24)29-26-20-10-13-28-25(20)31-27(32-26)30-21-9-8-18(16-23(21)37-3)33-14-11-19(34)12-15-33/h4-10,13,16-17,19,34H,11-12,14-15H2,1-3H3,(H3,28,29,30,31,32)
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n/an/a 809n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged Mps1/TTK (507 to 1400 residues) using recombinant cetn2 as substrate in presence of [gamma-32P]ATP measure...


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM36485
PNG
(1-(4-(4-(2-(Isopropylsulfonyl)phenylamino)-1H-pyrr...)
Show SMILES COc1cc(ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1)N1CCC(O)CC1
Show InChI InChI=1S/C28H33N5O4S/c1-18(2)38(35,36)26-7-5-4-6-23(26)30-24-17-27(32-28-21(24)10-13-29-28)31-22-9-8-19(16-25(22)37-3)33-14-11-20(34)12-15-33/h4-10,13,16-18,20,34H,11-12,14-15H2,1-3H3,(H3,29,30,31,32)
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n/an/a 1.75E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged Mps1/TTK (507 to 1400 residues) using recombinant cetn2 as substrate in presence of [gamma-32P]ATP measure...


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50264842
PNG
(CHEMBL4061742)
Show SMILES COc1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1
Show InChI InChI=1S/C22H23N5O3S/c1-14(2)31(28,29)19-11-7-5-9-17(19)24-21-15-12-13-23-20(15)26-22(27-21)25-16-8-4-6-10-18(16)30-3/h4-14H,1-3H3,(H3,23,24,25,26,27)
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n/an/a 3.42E+3n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged Mps1/TTK (507 to 1400 residues) using recombinant cetn2 as substrate in presence of [gamma-32P]ATP measure...


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50264843
PNG
(CHEMBL4091309)
Show SMILES COc1cc(ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1)N1CCOCC1
Show InChI InChI=1S/C26H30N6O4S/c1-17(2)37(33,34)23-7-5-4-6-21(23)28-25-19-10-11-27-24(19)30-26(31-25)29-20-9-8-18(16-22(20)35-3)32-12-14-36-15-13-32/h4-11,16-17H,12-15H2,1-3H3,(H3,27,28,29,30,31)
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n/an/a 1.32E+4n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged Mps1/TTK (507 to 1400 residues) using recombinant cetn2 as substrate in presence of [gamma-32P]ATP measure...


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50264841
PNG
(CHEMBL4076767)
Show SMILES COc1cc(ccc1Nc1nc(NC2CCCCC2)c2cc[nH]c2n1)N1CCOCC1
Show InChI InChI=1S/C23H30N6O2/c1-30-20-15-17(29-11-13-31-14-12-29)7-8-19(20)26-23-27-21-18(9-10-24-21)22(28-23)25-16-5-3-2-4-6-16/h7-10,15-16H,2-6,11-14H2,1H3,(H3,24,25,26,27,28)
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n/an/a 3.56E+11n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged Mps1/TTK (507 to 1400 residues) using recombinant cetn2 as substrate in presence of [gamma-32P]ATP measure...


Bioorg Med Chem 25: 2156-2166 (2017)


Article DOI: 10.1016/j.bmc.2017.02.030
BindingDB Entry DOI: 10.7270/Q2571FGM
More data for this
Ligand-Target Pair