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PubMed code 22014755

Compile data set for download or QSAR
Found 36 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
BDNF/NT-3 growth factors receptor


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



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of TRKB


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


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



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of ROS


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


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



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of FLT3


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
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 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a<1n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of JAK3


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
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 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a<1n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of SYK


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of LYN


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
CDK2/CycE


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



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 2.30n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


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



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of Alk


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 3.10n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of FMS


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 2


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 3.40n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of FGFR2


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 3.80n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition cSRC


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
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 4.40n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
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 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 4.5n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of LCK


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50358043
PNG
(CHEMBL1794051 | GW-5074)
Show SMILES OC1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C15H10Br2INO2/c16-11-4-7(5-12(17)14(11)20)3-10-9-6-8(18)1-2-13(9)19-15(10)21/h1-6,15,19-21H
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n/an/a 4.90n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of human CRAF using [gamma-33P]ATP after 40 mins by scintillation counting


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


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



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of AKT1


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 8.10n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of MEK1


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 9.20n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
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))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of KDR


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM13531
PNG
(4-(4-Fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridy...)
Show SMILES Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)
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n/an/a 14n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 3


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



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of FGFR3


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


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



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of FAK


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 65n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of cKIT


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 85n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of IGF1R


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
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 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 106n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of Abl1


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 153n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of cMet


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 188n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition EGFR


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 318n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of PLK1


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
Macrophage-stimulating protein receptor


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 443n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of RON


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50358042
PNG
(CHEMBL1917921)
Show SMILES FC(F)(F)c1cc(NC(=O)Nc2cccc(c2)C2=Nc3cnn(Cc4ccccc4)c3NC(=O)C2)ccc1Cl |t:18|
Show InChI InChI=1S/C27H20ClF3N6O2/c28-21-10-9-19(12-20(21)27(29,30)31)34-26(39)33-18-8-4-7-17(11-18)22-13-24(38)36-25-23(35-22)14-32-37(25)15-16-5-2-1-3-6-16/h1-12,14H,13,15H2,(H,36,38)(H2,33,34,39)
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n/an/a 668n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of human CRAF using [gamma-33P]ATP after 40 mins by scintillation counting


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50358041
PNG
(CHEMBL1917776)
Show SMILES FC(F)(F)c1cc(ccc1Cl)C(=O)Nc1cccc(c1)C1=Nc2cnn(Cc3ccccc3)c2NC(=O)C1 |t:22|
Show InChI InChI=1S/C27H19ClF3N5O2/c28-21-10-9-18(12-20(21)27(29,30)31)26(38)33-19-8-4-7-17(11-19)22-13-24(37)35-25-23(34-22)14-32-36(25)15-16-5-2-1-3-6-16/h1-12,14H,13,15H2,(H,33,38)(H,35,37)
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n/an/a 961n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of human CRAF using [gamma-33P]ATP after 40 mins by scintillation counting


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 1.75E+3n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of JNK1


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50358041
PNG
(CHEMBL1917776)
Show SMILES FC(F)(F)c1cc(ccc1Cl)C(=O)Nc1cccc(c1)C1=Nc2cnn(Cc3ccccc3)c2NC(=O)C1 |t:22|
Show InChI InChI=1S/C27H19ClF3N5O2/c28-21-10-9-18(12-20(21)27(29,30)31)26(38)33-19-8-4-7-17(11-19)22-13-24(37)35-25-23(34-22)14-32-36(25)15-16-5-2-1-3-6-16/h1-12,14H,13,15H2,(H,33,38)(H,35,37)
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n/an/a 2.15E+3n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 3.95E+3n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of ERK2


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM12915
PNG
(2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one |...)
Show SMILES O=c1cc(oc2c(cccc12)-c1ccccc1)N1CCOCC1
Show InChI InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
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n/an/a 6.80E+3n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of MTOR


Bioorg Med Chem 19: 6760-7 (2011)


Article DOI: 10.1016/j.bmc.2011.09.042
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%