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PubMed code 25589926

Compile data set for download or QSAR
Found 20 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
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM50043378
PNG
(CHEMBL3355064)
Show SMILES FC(F)(F)c1cc(OCC#Cc2ccc3ccncc3c2)ccc1CN1CCNCC1
Show InChI InChI=1S/C24H22F3N3O/c25-24(26,27)23-15-22(6-5-20(23)17-30-11-9-28-10-12-30)31-13-1-2-18-3-4-19-7-8-29-16-21(19)14-18/h3-8,14-16,28H,9-13,17H2
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n/an/a 7.60n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MELK (unknown origin) using KKLNRTLSFAEPG substrate by Millipore/scintillation counting analysis


ACS Med Chem Lett 6: 31-6 (2015)


Article DOI: 10.1021/ml5001273
BindingDB Entry DOI: 10.7270/Q26111XQ
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50043380
PNG
(CHEMBL3355065)
Show SMILES CNc1cc2ccc(cc2cn1)C#CCOc1ccc(CN2CCNCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C25H25F3N4O/c1-29-24-14-19-5-4-18(13-21(19)16-31-24)3-2-12-33-22-7-6-20(23(15-22)25(26,27)28)17-32-10-8-30-9-11-32/h4-7,13-16,30H,8-12,17H2,1H3,(H,29,31)
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n/an/a 10n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of RET (unknown origin)


ACS Med Chem Lett 6: 31-6 (2015)


Article DOI: 10.1021/ml5001273
BindingDB Entry DOI: 10.7270/Q26111XQ
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM50043380
PNG
(CHEMBL3355065)
Show SMILES CNc1cc2ccc(cc2cn1)C#CCOc1ccc(CN2CCNCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C25H25F3N4O/c1-29-24-14-19-5-4-18(13-21(19)16-31-24)3-2-12-33-22-7-6-20(23(15-22)25(26,27)28)17-32-10-8-30-9-11-32/h4-7,13-16,30H,8-12,17H2,1H3,(H,29,31)
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n/an/a 19n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MELK (unknown origin) using KKLNRTLSFAEPG substrate by Millipore/scintillation counting analysis


ACS Med Chem Lett 6: 31-6 (2015)


Article DOI: 10.1021/ml5001273
BindingDB Entry DOI: 10.7270/Q26111XQ
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM50043380
PNG
(CHEMBL3355065)
Show SMILES CNc1cc2ccc(cc2cn1)C#CCOc1ccc(CN2CCNCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C25H25F3N4O/c1-29-24-14-19-5-4-18(13-21(19)16-31-24)3-2-12-33-22-7-6-20(23(15-22)25(26,27)28)17-32-10-8-30-9-11-32/h4-7,13-16,30H,8-12,17H2,1H3,(H,29,31)
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n/an/a 20n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MELK (unknown origin)


ACS Med Chem Lett 6: 31-6 (2015)


Article DOI: 10.1021/ml5001273
BindingDB Entry DOI: 10.7270/Q26111XQ
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (human))
BDBM50043380
PNG
(CHEMBL3355065)
Show SMILES CNc1cc2ccc(cc2cn1)C#CCOc1ccc(CN2CCNCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C25H25F3N4O/c1-29-24-14-19-5-4-18(13-21(19)16-31-24)3-2-12-33-22-7-6-20(23(15-22)25(26,27)28)17-32-10-8-30-9-11-32/h4-7,13-16,30H,8-12,17H2,1H3,(H,29,31)
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n/an/a 20n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flt1 (unknown origin)


ACS Med Chem Lett 6: 31-6 (2015)


Article DOI: 10.1021/ml5001273
BindingDB Entry DOI: 10.7270/Q26111XQ
More data for this
Ligand-Target Pair
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (Human))
BDBM50043380
PNG
(CHEMBL3355065)
Show SMILES CNc1cc2ccc(cc2cn1)C#CCOc1ccc(CN2CCNCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C25H25F3N4O/c1-29-24-14-19-5-4-18(13-21(19)16-31-24)3-2-12-33-22-7-6-20(23(15-22)25(26,27)28)17-32-10-8-30-9-11-32/h4-7,13-16,30H,8-12,17H2,1H3,(H,29,31)
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n/an/a 30n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flt4 (unknown origin)


ACS Med Chem Lett 6: 31-6 (2015)


Article DOI: 10.1021/ml5001273
BindingDB Entry DOI: 10.7270/Q26111XQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Yes


(Homo sapiens (Human))
BDBM50043380
PNG
(CHEMBL3355065)
Show SMILES CNc1cc2ccc(cc2cn1)C#CCOc1ccc(CN2CCNCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C25H25F3N4O/c1-29-24-14-19-5-4-18(13-21(19)16-31-24)3-2-12-33-22-7-6-20(23(15-22)25(26,27)28)17-32-10-8-30-9-11-32/h4-7,13-16,30H,8-12,17H2,1H3,(H,29,31)
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n/an/a 30n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Yes1 (unknown origin)


ACS Med Chem Lett 6: 31-6 (2015)


Article DOI: 10.1021/ml5001273
BindingDB Entry DOI: 10.7270/Q26111XQ
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM50043341
PNG
(CHEMBL3355059)
Show SMILES COc1cc(ccc1C(=O)Nc1ccc2CCNCCc2c1)-c1cn[nH]c1
Show InChI InChI=1S/C21H22N4O2/c1-27-20-11-15(17-12-23-24-13-17)3-5-19(20)21(26)25-18-4-2-14-6-8-22-9-7-16(14)10-18/h2-5,10-13,22H,6-9H2,1H3,(H,23,24)(H,25,26)
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n/an/a 37n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MELK (unknown origin)


ACS Med Chem Lett 6: 31-6 (2015)


Article DOI: 10.1021/ml5001273
BindingDB Entry DOI: 10.7270/Q26111XQ
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (human))
BDBM50043380
PNG
(CHEMBL3355065)
Show SMILES CNc1cc2ccc(cc2cn1)C#CCOc1ccc(CN2CCNCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C25H25F3N4O/c1-29-24-14-19-5-4-18(13-21(19)16-31-24)3-2-12-33-22-7-6-20(23(15-22)25(26,27)28)17-32-10-8-30-9-11-32/h4-7,13-16,30H,8-12,17H2,1H3,(H,29,31)
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n/an/a 46n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CSF1R (unknown origin)


ACS Med Chem Lett 6: 31-6 (2015)


Article DOI: 10.1021/ml5001273
BindingDB Entry DOI: 10.7270/Q26111XQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50043380
PNG
(CHEMBL3355065)
Show SMILES CNc1cc2ccc(cc2cn1)C#CCOc1ccc(CN2CCNCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C25H25F3N4O/c1-29-24-14-19-5-4-18(13-21(19)16-31-24)3-2-12-33-22-7-6-20(23(15-22)25(26,27)28)17-32-10-8-30-9-11-32/h4-7,13-16,30H,8-12,17H2,1H3,(H,29,31)
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n/an/a 50n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Flt3 (unknown origin)


ACS Med Chem Lett 6: 31-6 (2015)


Article DOI: 10.1021/ml5001273
BindingDB Entry DOI: 10.7270/Q26111XQ
More data for this
Ligand-Target Pair
BDNF/NT-3 growth factors receptor


(Homo sapiens (Human))
BDBM50043380
PNG
(CHEMBL3355065)
Show SMILES CNc1cc2ccc(cc2cn1)C#CCOc1ccc(CN2CCNCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C25H25F3N4O/c1-29-24-14-19-5-4-18(13-21(19)16-31-24)3-2-12-33-22-7-6-20(23(15-22)25(26,27)28)17-32-10-8-30-9-11-32/h4-7,13-16,30H,8-12,17H2,1H3,(H,29,31)
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n/an/a 190n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of NTRK2 (unknown origin)


ACS Med Chem Lett 6: 31-6 (2015)


Article DOI: 10.1021/ml5001273
BindingDB Entry DOI: 10.7270/Q26111XQ
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (human))
BDBM50043380
PNG
(CHEMBL3355065)
Show SMILES CNc1cc2ccc(cc2cn1)C#CCOc1ccc(CN2CCNCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C25H25F3N4O/c1-29-24-14-19-5-4-18(13-21(19)16-31-24)3-2-12-33-22-7-6-20(23(15-22)25(26,27)28)17-32-10-8-30-9-11-32/h4-7,13-16,30H,8-12,17H2,1H3,(H,29,31)
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n/an/a 250n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of FGFR1 (unknown origin)


ACS Med Chem Lett 6: 31-6 (2015)


Article DOI: 10.1021/ml5001273
BindingDB Entry DOI: 10.7270/Q26111XQ
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens)
BDBM50043380
PNG
(CHEMBL3355065)
Show SMILES CNc1cc2ccc(cc2cn1)C#CCOc1ccc(CN2CCNCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C25H25F3N4O/c1-29-24-14-19-5-4-18(13-21(19)16-31-24)3-2-12-33-22-7-6-20(23(15-22)25(26,27)28)17-32-10-8-30-9-11-32/h4-7,13-16,30H,8-12,17H2,1H3,(H,29,31)
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n/an/a 290n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of DDR2 (unknown origin)


ACS Med Chem Lett 6: 31-6 (2015)


Article DOI: 10.1021/ml5001273
BindingDB Entry DOI: 10.7270/Q26111XQ
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM50043378
PNG
(CHEMBL3355064)
Show SMILES FC(F)(F)c1cc(OCC#Cc2ccc3ccncc3c2)ccc1CN1CCNCC1
Show InChI InChI=1S/C24H22F3N3O/c25-24(26,27)23-15-22(6-5-20(23)17-30-11-9-28-10-12-30)31-13-1-2-18-3-4-19-7-8-29-16-21(19)14-18/h3-8,14-16,28H,9-13,17H2
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n/an/a 300n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MELK (unknown origin) using Biotin-KKLNRTLSFAEPG substrate by Astex/scintillation counting analysis


ACS Med Chem Lett 6: 31-6 (2015)


Article DOI: 10.1021/ml5001273
BindingDB Entry DOI: 10.7270/Q26111XQ
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM50043374
PNG
(CHEMBL3355063)
Show SMILES COc1cc(OCC#Cc2ccc3ccncc3c2)ccc1CN1CCNCC1
Show InChI InChI=1S/C24H25N3O2/c1-28-24-16-23(7-6-21(24)18-27-12-10-25-11-13-27)29-14-2-3-19-4-5-20-8-9-26-17-22(20)15-19/h4-9,15-17,25H,10-14,18H2,1H3
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n/an/a 520n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MELK (unknown origin) using KKLNRTLSFAEPG substrate by Millipore/scintillation counting analysis


ACS Med Chem Lett 6: 31-6 (2015)


Article DOI: 10.1021/ml5001273
BindingDB Entry DOI: 10.7270/Q26111XQ
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM50043375
PNG
(CHEMBL3355062)
Show SMILES CCOc1cc(OCC#Cc2ccc3ccncc3c2)ccc1CN
Show InChI InChI=1S/C21H20N2O2/c1-2-24-21-13-20(8-7-18(21)14-22)25-11-3-4-16-5-6-17-9-10-23-15-19(17)12-16/h5-10,12-13,15H,2,11,14,22H2,1H3
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n/an/a 650n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MELK (unknown origin) using Biotin-KKLNRTLSFAEPG substrate by Astex/scintillation counting analysis


ACS Med Chem Lett 6: 31-6 (2015)


Article DOI: 10.1021/ml5001273
BindingDB Entry DOI: 10.7270/Q26111XQ
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM50043374
PNG
(CHEMBL3355063)
Show SMILES COc1cc(OCC#Cc2ccc3ccncc3c2)ccc1CN1CCNCC1
Show InChI InChI=1S/C24H25N3O2/c1-28-24-16-23(7-6-21(24)18-27-12-10-25-11-13-27)29-14-2-3-19-4-5-20-8-9-26-17-22(20)15-19/h4-9,15-17,25H,10-14,18H2,1H3
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n/an/a 720n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MELK (unknown origin) using Biotin-KKLNRTLSFAEPG substrate by Astex/scintillation counting analysis


ACS Med Chem Lett 6: 31-6 (2015)


Article DOI: 10.1021/ml5001273
BindingDB Entry DOI: 10.7270/Q26111XQ
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM50043379
PNG
(CHEMBL3355067)
Show SMILES OCC#Cc1ccc2ccncc2c1
Show InChI InChI=1S/C12H9NO/c14-7-1-2-10-3-4-11-5-6-13-9-12(11)8-10/h3-6,8-9,14H,7H2
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n/an/a 3.10E+3n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MELK (unknown origin) using Biotin-KKLNRTLSFAEPG substrate by Astex/scintillation counting analysis


ACS Med Chem Lett 6: 31-6 (2015)


Article DOI: 10.1021/ml5001273
BindingDB Entry DOI: 10.7270/Q26111XQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM50043376
PNG
(CHEMBL3355061)
Show SMILES COc1cc(OCC#Cc2ccc3ccncc3c2)ccc1CN
Show InChI InChI=1S/C20H18N2O2/c1-23-20-12-19(7-6-17(20)13-21)24-10-2-3-15-4-5-16-8-9-22-14-18(16)11-15/h4-9,11-12,14H,10,13,21H2,1H3
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n/an/a 5.10E+3n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MELK (unknown origin) using Biotin-KKLNRTLSFAEPG substrate by Astex/scintillation counting analysis


ACS Med Chem Lett 6: 31-6 (2015)


Article DOI: 10.1021/ml5001273
BindingDB Entry DOI: 10.7270/Q26111XQ
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM50043377
PNG
(CHEMBL3355060)
Show SMILES NCc1ccc(OCC#Cc2ccc3ccncc3c2)cc1
Show InChI InChI=1S/C19H16N2O/c20-13-16-4-7-19(8-5-16)22-11-1-2-15-3-6-17-9-10-21-14-18(17)12-15/h3-10,12,14H,11,13,20H2
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n/an/a 2.40E+4n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of MELK (unknown origin) using Biotin-KKLNRTLSFAEPG substrate by Astex/scintillation counting analysis


ACS Med Chem Lett 6: 31-6 (2015)


Article DOI: 10.1021/ml5001273
BindingDB Entry DOI: 10.7270/Q26111XQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%