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Compile Data Set for Download or QSAR

Found 1010 hits Enz. Inhib. hit(s) with Target = 'Maternal embryonic leucine zipper kinase'   
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


(Homo sapiens (Human))
BDBM50248937
PNG
(CHEMBL4062168)
PDB

KEGG

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0.390n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL




Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248946
PNG
(CHEMBL1908392)
PDB

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0.470n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL




Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248938
PNG
(CHEMBL4089284)
PDB

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0.680n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL




Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248936
PNG
(CHEMBL4083922)
PDB

KEGG

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2.30n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL




Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248945
PNG
(CHEMBL4081410)
PDB

KEGG

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3.10n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL




Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50026612
PNG
(BIBF-1120 | NINTEDANIB | Nintedanib | Vargatef)
Show SMILES COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1
Show InChI InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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5.60n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL




Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248950
PNG
(CHEMBL4070814)
PDB

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8.80n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL




Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248947
PNG
(CHEMBL4075402)
PDB

KEGG

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46n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL




Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248924
PNG
(CHEMBL4099431)
PDB

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149n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL




Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248925
PNG
(CHEMBL4061117)
PDB

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358n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL




Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248935
PNG
(CHEMBL4062202)
PDB

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>650n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL




Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50235402
PNG
(CHEMBL4077934)
Show SMILES COc1ccc2nc(CNC(=O)c3ccc(cc3)-c3cnc(Nc4ccccc4)nc3OCC3CCNCC3)[nH]c2c1
PDB

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n/an/a 0.150n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2155-2161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00033
BindingDB Entry DOI: 10.7270/Q2MC928T
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM166100
PNG
(US9067937, 44)
Show SMILES CN(C)C[C@H]1CC[C@@H](CC1)Nc1c(cnc2ccc(nc12)-c1cc(Cl)c(O)c(Cl)c1)C(=O)CO |r,wU:7.10,wD:4.3,(-4.67,5,;-3.33,4.23,;-2,5,;-3.33,2.69,;-2,1.93,;-2,.38,;-.67,-.38,;.67,.38,;.67,1.93,;-.67,2.69,;2,-.38,;2,-1.93,;3.33,-2.69,;3.33,-4.23,;2,-5,;.67,-4.23,;-.67,-5,;-2,-4.23,;-2,-2.69,;-.67,-1.93,;.67,-2.69,;-3.33,-1.93,;-3.33,-.38,;-4.67,.38,;-4.67,1.93,;-6,-.38,;-7.34,.38,;-6,-1.93,;-7.34,-2.69,;-4.67,-2.69,;4.67,-1.93,;4.67,-.38,;6,-2.69,;7.34,-1.93,)|
Show InChI InChI=1/C25H28Cl2N4O3/c1-31(2)12-14-3-5-16(6-4-14)29-23-17(22(33)13-32)11-28-21-8-7-20(30-24(21)23)15-9-18(26)25(34)19(27)10-15/h7-11,14,16,32,34H,3-6,12-13H2,1-2H3,(H,28,29)/t14-,16-
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n/an/a 0.300n/an/an/an/a7.425



OncoTherapy Science, Inc.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9067937 (2015)


BindingDB Entry DOI: 10.7270/Q2BR8QX4
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50185443
PNG
(CHEMBL3824328)
Show SMILES Fc1cc(ccc1-n1cc(cn1)-c1ccncc1OCC1CCNCC1)N1CCOCC1
Show InChI InChI=1S/C24H28FN5O2/c25-22-13-20(29-9-11-31-12-10-29)1-2-23(22)30-16-19(14-28-30)21-5-8-27-15-24(21)32-17-18-3-6-26-7-4-18/h1-2,5,8,13-16,18,26H,3-4,6-7,9-12,17H2
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n/an/a 0.300n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence...


J Med Chem 59: 4711-23 (2016)


BindingDB Entry DOI: 10.7270/Q2MK6FTG
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM166059
PNG
(US9067937, 2)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)Nc1c(cnc2ccc(nc12)-c1cc(Cl)c(O)c(Cl)c1)C(C)=O |r,wU:6.9,wD:3.2,(-1.29,5.23,;-1.69,3.74,;-3.18,3.35,;-.6,2.66,;-1,1.17,;.09,.08,;1.58,.48,;1.98,1.96,;.89,3.05,;2.67,-.61,;2.67,-2.15,;4,-2.92,;4,-4.46,;2.67,-5.23,;1.33,-4.46,;,-5.23,;-1.33,-4.46,;-1.33,-2.92,;,-2.15,;1.33,-2.92,;-2.67,-2.15,;-2.67,-.61,;-4,.16,;-4,1.7,;-5.33,-.61,;-6.67,.16,;-5.33,-2.15,;-6.67,-2.92,;-4,-2.92,;5.33,-2.15,;6.67,-2.92,;5.33,-.61,)|
Show InChI InChI=1/C24H26Cl2N4O2/c1-13(31)17-12-27-21-9-8-20(14-10-18(25)24(32)19(26)11-14)29-23(21)22(17)28-15-4-6-16(7-5-15)30(2)3/h8-12,15-16,32H,4-7H2,1-3H3,(H,27,28)/t15-,16-
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n/an/a 0.300n/an/an/an/a7.425



OncoTherapy Science, Inc.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9067937 (2015)


BindingDB Entry DOI: 10.7270/Q2BR8QX4
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM166117
PNG
(US9067937, 61)
Show SMILES CC(=O)c1cnc2ccc(nc2c1N[C@H]1CC[C@H](CN2CCCC2)CC1)-c1cc(Cl)c(O)c(Cl)c1 |r,wU:14.15,wD:17.19,(6.67,-3.49,;5.33,-2.72,;5.33,-1.18,;4,-3.49,;4,-5.03,;2.67,-5.8,;1.33,-5.03,;,-5.8,;-1.33,-5.03,;-1.33,-3.49,;,-2.72,;1.33,-3.49,;2.67,-2.72,;2.67,-1.18,;1.33,-.41,;,-1.18,;-1.33,-.41,;-1.33,1.13,;-2.67,1.9,;-2.67,3.44,;-1.42,4.34,;-1.9,5.8,;-3.44,5.8,;-3.91,4.34,;,1.9,;1.33,1.13,;-2.67,-2.72,;-2.67,-1.18,;-4,-.41,;-4,1.13,;-5.33,-1.18,;-6.67,-.41,;-5.33,-2.72,;-6.67,-3.49,;-4,-3.49,)|
Show InChI InChI=1/C27H30Cl2N4O2/c1-16(34)20-14-30-24-9-8-23(18-12-21(28)27(35)22(29)13-18)32-26(24)25(20)31-19-6-4-17(5-7-19)15-33-10-2-3-11-33/h8-9,12-14,17,19,35H,2-7,10-11,15H2,1H3,(H,30,31)/t17-,19-
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n/an/a 0.400n/an/an/an/a7.425



OncoTherapy Science, Inc.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9067937 (2015)


BindingDB Entry DOI: 10.7270/Q2BR8QX4
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM60438
PNG
(US9067937, 28)
Show SMILES CN(C)C[C@H]1CC[C@@H](CC1)Nc1c(cnc2ccc(nc12)-c1cc(Cl)c(O)c(Cl)c1)C(C)=O |r,wU:7.10,wD:4.3,(-2.06,4.84,;-1.29,3.5,;.2,3.9,;-1.69,2.02,;-.6,.93,;-1,-.56,;.09,-1.65,;1.58,-1.25,;1.98,.24,;.89,1.33,;2.67,-2.34,;2.67,-3.88,;4,-4.65,;4,-6.19,;2.67,-6.96,;1.33,-6.19,;,-6.96,;-1.33,-6.19,;-1.33,-4.65,;,-3.88,;1.33,-4.65,;-2.67,-3.88,;-2.67,-2.34,;-4,-1.57,;-4,-.03,;-5.33,-2.34,;-6.67,-1.57,;-5.33,-3.88,;-6.67,-4.65,;-4,-4.65,;5.33,-3.88,;6.67,-4.65,;5.33,-2.34,)|
Show InChI InChI=1/C25H28Cl2N4O2/c1-14(32)18-12-28-22-9-8-21(16-10-19(26)25(33)20(27)11-16)30-24(22)23(18)29-17-6-4-15(5-7-17)13-31(2)3/h8-12,15,17,33H,4-7,13H2,1-3H3,(H,28,29)/t15-,17-
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n/an/a 0.400n/an/an/an/a7.425



OncoTherapy Science, Inc.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9067937 (2015)


BindingDB Entry DOI: 10.7270/Q2BR8QX4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM166154
PNG
(US9067937, 202)
Show SMILES N[C@@H]1CCCN(C1)c1ccc(Nc2c(cnc3ccc(nc23)-c2cc(F)c(O)c(Cl)c2)C(=O)C2CC2)cn1 |r|
Show InChI InChI=1/C28H26ClFN6O2/c29-20-10-16(11-21(30)28(20)38)22-6-7-23-26(35-22)25(19(13-32-23)27(37)15-3-4-15)34-18-5-8-24(33-12-18)36-9-1-2-17(31)14-36/h5-8,10-13,15,17,38H,1-4,9,14,31H2,(H,32,34)/t17-/s2
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n/an/a 0.460n/an/an/an/a7.425



OncoTherapy Science, Inc.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9067937 (2015)


BindingDB Entry DOI: 10.7270/Q2BR8QX4
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM166127
PNG
(US9067937, 71)
Show SMILES CC(=O)c1cnc2ccc(nc2c1Nc1ccc(nc1)N1CCC[C@H](N)C1)-c1cc(Cl)c(O)c(Cl)c1 |r|
Show InChI InChI=1/C26H24Cl2N6O2/c1-14(35)18-12-30-22-6-5-21(15-9-19(27)26(36)20(28)10-15)33-25(22)24(18)32-17-4-7-23(31-11-17)34-8-2-3-16(29)13-34/h4-7,9-12,16,36H,2-3,8,13,29H2,1H3,(H,30,32)/t16-/s2
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OncoTherapy Science, Inc.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9067937 (2015)


BindingDB Entry DOI: 10.7270/Q2BR8QX4
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM166137
PNG
(US9067937, 81)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)Nc1c(cnc2ccc(nc12)-c1cc(F)c(O)c(Cl)c1)C(=O)C1CC1 |r,wU:6.9,wD:3.2,(-2.06,5.23,;-2.46,3.74,;-3.95,3.35,;-1.37,2.66,;-1.77,1.17,;-.68,.08,;.81,.48,;1.21,1.96,;.12,3.05,;1.9,-.61,;1.9,-2.15,;3.23,-2.92,;3.23,-4.46,;1.9,-5.23,;.56,-4.46,;-.77,-5.23,;-2.1,-4.46,;-2.1,-2.92,;-.77,-2.15,;.56,-2.92,;-3.44,-2.15,;-4.77,-2.92,;-6.1,-2.15,;-7.44,-2.92,;-6.1,-.61,;-7.44,.16,;-4.77,.16,;-4.77,1.7,;-3.44,-.61,;4.56,-2.15,;4.56,-.61,;5.9,-2.92,;6.67,-4.26,;7.44,-2.92,)|
Show InChI InChI=1/C26H28ClFN4O2/c1-32(2)17-7-5-16(6-8-17)30-23-18(25(33)14-3-4-14)13-29-22-10-9-21(31-24(22)23)15-11-19(27)26(34)20(28)12-15/h9-14,16-17,34H,3-8H2,1-2H3,(H,29,30)/t16-,17-
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n/an/a 0.5n/an/an/an/a7.425



OncoTherapy Science, Inc.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9067937 (2015)


BindingDB Entry DOI: 10.7270/Q2BR8QX4
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM166072
PNG
(US9067937, 15)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)Nc1c(cnc2ccc(nc12)-c1cc(Cl)c(O)c(Cl)c1)S(C)(=O)=O |r,wU:6.9,wD:3.2,(-1.29,5.23,;-1.69,3.74,;-3.18,3.35,;-.6,2.66,;-1,1.17,;.09,.08,;1.58,.48,;1.98,1.96,;.89,3.05,;2.67,-.61,;2.67,-2.15,;4,-2.92,;4,-4.46,;2.67,-5.23,;1.33,-4.46,;,-5.23,;-1.33,-4.46,;-1.33,-2.92,;,-2.15,;1.33,-2.92,;-2.67,-2.15,;-2.67,-.61,;-4,.16,;-4,1.7,;-5.33,-.61,;-6.67,.16,;-5.33,-2.15,;-6.67,-2.92,;-4,-2.92,;5.33,-2.15,;6.67,-2.92,;6.1,-.82,;4.56,-.82,)|
Show InChI InChI=1/C23H26Cl2N4O3S/c1-29(2)15-6-4-14(5-7-15)27-22-20(33(3,31)32)12-26-19-9-8-18(28-21(19)22)13-10-16(24)23(30)17(25)11-13/h8-12,14-15,30H,4-7H2,1-3H3,(H,26,27)/t14-,15-
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OncoTherapy Science, Inc.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9067937 (2015)


BindingDB Entry DOI: 10.7270/Q2BR8QX4
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM166061
PNG
(US9067937, 4)
Show SMILES CN(C)C[C@H]1CC[C@@H](CC1)Nc1c(cnc2ccc(nc12)-c1cc(Cl)c(O)c(Cl)c1)C(=O)C1CC1 |r,wU:7.10,wD:4.3,(-4.77,5,;-3.44,4.23,;-2.1,5,;-3.44,2.69,;-2.1,1.93,;-2.1,.38,;-.77,-.38,;.56,.38,;.56,1.93,;-.77,2.69,;1.9,-.38,;1.9,-1.93,;3.23,-2.69,;3.23,-4.23,;1.9,-5,;.56,-4.23,;-.77,-5,;-2.1,-4.23,;-2.1,-2.69,;-.77,-1.93,;.56,-2.69,;-3.44,-1.93,;-3.44,-.38,;-4.77,.38,;-4.77,1.93,;-6.1,-.38,;-7.44,.38,;-6.1,-1.93,;-7.44,-2.69,;-4.77,-2.69,;4.56,-1.93,;4.56,-.38,;5.9,-2.69,;6.67,-4.03,;7.44,-2.69,)|
Show InChI InChI=1/C27H30Cl2N4O2/c1-33(2)14-15-3-7-18(8-4-15)31-24-19(26(34)16-5-6-16)13-30-23-10-9-22(32-25(23)24)17-11-20(28)27(35)21(29)12-17/h9-13,15-16,18,35H,3-8,14H2,1-2H3,(H,30,31)/t15-,18-
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OncoTherapy Science, Inc.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9067937 (2015)


BindingDB Entry DOI: 10.7270/Q2BR8QX4
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM166150
PNG
(US9067937, 94)
Show SMILES CN(C)C[C@H]1CC[C@H](CC1)Nc1c(cnc2ccc(nc12)-c1cc(Cl)c(O)c(Cl)c1)C(C)=O |r,wU:7.10,4.3,(-4,5,;-2.67,4.23,;-1.33,5.01,;-2.67,2.69,;-1.33,1.92,;,2.69,;1.33,1.92,;1.33,.38,;,-.38,;-1.33,.38,;2.67,-.39,;2.67,-1.93,;4,-2.7,;4,-4.24,;2.67,-5.01,;1.33,-4.24,;,-5.01,;-1.33,-4.24,;-1.33,-2.7,;,-1.93,;1.33,-2.7,;-2.67,-1.93,;-4,-2.7,;-5.33,-1.93,;-6.67,-2.7,;-5.33,-.39,;-6.67,.38,;-4,.38,;-4,1.92,;-2.67,-.39,;5.33,-1.93,;6.67,-2.7,;5.33,-.39,)|
Show InChI InChI=1/C25H28Cl2N4O2/c1-14(32)18-12-28-22-9-8-21(16-10-19(26)25(33)20(27)11-16)30-24(22)23(18)29-17-6-4-15(5-7-17)13-31(2)3/h8-12,15,17,33H,4-7,13H2,1-3H3,(H,28,29)/t15-,17+
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OncoTherapy Science, Inc.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9067937 (2015)


BindingDB Entry DOI: 10.7270/Q2BR8QX4
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM166126
PNG
(US9067937, 70)
Show SMILES CC(=O)c1cnc2ccc(nc2c1N[C@H]1CC[C@H](CN2CCNCC2)CC1)-c1cc(Cl)c(O)c(Cl)c1 |r,wU:17.19,wD:14.15,(6.67,-3.85,;5.33,-3.08,;5.33,-1.54,;4,-3.85,;4,-5.39,;2.67,-6.16,;1.33,-5.39,;,-6.16,;-1.33,-5.39,;-1.33,-3.85,;,-3.08,;1.33,-3.85,;2.67,-3.08,;2.67,-1.54,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-2.67,3.08,;-1.33,3.85,;-1.33,5.39,;-2.67,6.16,;-4,5.39,;-4,3.85,;-1.33,-.77,;,-1.54,;-2.67,-3.08,;-2.67,-1.54,;-4,-.77,;-4,.77,;-5.33,-1.54,;-6.67,-.77,;-5.33,-3.08,;-6.67,-3.85,;-4,-3.85,)|
Show InChI InChI=1/C27H31Cl2N5O2/c1-16(35)20-14-31-24-7-6-23(18-12-21(28)27(36)22(29)13-18)33-26(24)25(20)32-19-4-2-17(3-5-19)15-34-10-8-30-9-11-34/h6-7,12-14,17,19,30,36H,2-5,8-11,15H2,1H3,(H,31,32)/t17-,19-
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OncoTherapy Science, Inc.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9067937 (2015)


BindingDB Entry DOI: 10.7270/Q2BR8QX4
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM166104
PNG
(US9067937, 48)
Show SMILES CN(CCO)C[C@H]1CC[C@@H](CC1)Nc1c(cnc2ccc(nc12)-c1cc(Cl)c(O)c(Cl)c1)C(C)=O |r,wU:6.5,wD:9.12,(-4,5,;-2.67,4.23,;-1.33,5,;,4.23,;1.33,5,;-2.67,2.69,;-1.33,1.93,;,2.69,;1.33,1.93,;1.33,.38,;,-.38,;-1.33,.38,;2.67,-.38,;2.67,-1.93,;4,-2.69,;4,-4.23,;2.67,-5,;1.33,-4.23,;,-5,;-1.33,-4.23,;-1.33,-2.69,;,-1.93,;1.33,-2.69,;-2.67,-1.93,;-2.67,-.38,;-4,.38,;-4,1.93,;-5.33,-.38,;-6.67,.38,;-5.33,-1.93,;-6.67,-2.69,;-4,-2.69,;5.33,-1.93,;6.67,-2.69,;5.33,-.38,)|
Show InChI InChI=1/C26H30Cl2N4O3/c1-15(34)19-13-29-23-8-7-22(17-11-20(27)26(35)21(28)12-17)31-25(23)24(19)30-18-5-3-16(4-6-18)14-32(2)9-10-33/h7-8,11-13,16,18,33,35H,3-6,9-10,14H2,1-2H3,(H,29,30)/t16-,18-
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OncoTherapy Science, Inc.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9067937 (2015)


BindingDB Entry DOI: 10.7270/Q2BR8QX4
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM166145
PNG
(US9067937, 89)
Show SMILES CN(C)[C@H]1CC[C@H](CNc2c(cnc3ccc(nc23)-c2cc(Cl)c(O)c(Cl)c2)C(C)=O)CC1 |r,wU:6.6,wD:3.2,(,6.16,;1.33,5.39,;2.67,6.16,;1.33,3.85,;,3.08,;,1.54,;1.33,.77,;1.33,-.77,;2.67,-1.54,;2.67,-3.08,;4,-3.85,;4,-5.39,;2.67,-6.16,;1.33,-5.39,;,-6.16,;-1.33,-5.39,;-1.33,-3.85,;,-3.08,;1.33,-3.85,;-2.67,-3.08,;-2.67,-1.54,;-4,-.77,;-4,.77,;-5.33,-1.54,;-6.67,-.77,;-5.33,-3.08,;-6.67,-3.85,;-4,-3.85,;5.33,-3.08,;6.67,-3.85,;5.33,-1.54,;2.67,1.54,;2.67,3.08,)|
Show InChI InChI=1/C25H28Cl2N4O2/c1-14(32)18-13-28-22-9-8-21(16-10-19(26)25(33)20(27)11-16)30-24(22)23(18)29-12-15-4-6-17(7-5-15)31(2)3/h8-11,13,15,17,33H,4-7,12H2,1-3H3,(H,28,29)/t15-,17-
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OncoTherapy Science, Inc.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9067937 (2015)


BindingDB Entry DOI: 10.7270/Q2BR8QX4
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM166136
PNG
(US9067937, 80)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)Nc1c(cnc2ccc(nc12)-c1cc(Cl)c(O)c(Cl)c1)C(=O)C1CC1 |r,wU:6.9,wD:3.2,(-2.06,5.23,;-2.46,3.74,;-3.95,3.35,;-1.37,2.66,;-1.77,1.17,;-.68,.08,;.81,.48,;1.21,1.96,;.12,3.05,;1.9,-.61,;1.9,-2.15,;3.23,-2.92,;3.23,-4.46,;1.9,-5.23,;.56,-4.46,;-.77,-5.23,;-2.1,-4.46,;-2.1,-2.92,;-.77,-2.15,;.56,-2.92,;-3.44,-2.15,;-3.44,-.61,;-4.77,.16,;-4.77,1.7,;-6.1,-.61,;-7.44,.16,;-6.1,-2.15,;-7.44,-2.92,;-4.77,-2.92,;4.56,-2.15,;4.56,-.61,;5.9,-2.92,;6.67,-4.26,;7.44,-2.92,)|
Show InChI InChI=1/C26H28Cl2N4O2/c1-32(2)17-7-5-16(6-8-17)30-23-18(25(33)14-3-4-14)13-29-22-10-9-21(31-24(22)23)15-11-19(27)26(34)20(28)12-15/h9-14,16-17,34H,3-8H2,1-2H3,(H,29,30)/t16-,17-
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OncoTherapy Science, Inc.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9067937 (2015)


BindingDB Entry DOI: 10.7270/Q2BR8QX4
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM177519
PNG
(US9120749, 886)
Show SMILES C[C@H](N)C(=O)N[C@H]1CC[C@@H](CC1)Nc1c(cnc2ccc(cc12)-c1cc(Cl)c(O)c(Cl)c1)C(C)=O |r,wU:9.12,1.1,wD:6.5,(-.25,3.49,;-1.58,4.26,;-1.18,5.75,;-2.92,3.49,;-4.25,4.26,;-2.92,1.95,;-1.58,1.18,;-1.58,-.36,;-.25,-1.13,;1.08,-.36,;1.08,1.18,;-.25,1.95,;2.42,-1.13,;2.42,-2.67,;3.75,-3.44,;3.75,-4.98,;2.42,-5.75,;1.08,-4.98,;-.25,-5.75,;-1.58,-4.98,;-1.58,-3.44,;-.25,-2.67,;1.08,-3.44,;-2.92,-2.67,;-2.92,-1.13,;-4.25,-.36,;-4.25,.99,;-5.58,-1.13,;-6.92,-.36,;-5.58,-2.67,;-6.92,-3.44,;-4.25,-3.44,;5.09,-2.67,;6.42,-3.44,;5.09,-1.13,)|
Show InChI InChI=1/C26H28Cl2N4O3/c1-13(29)26(35)32-18-6-4-17(5-7-18)31-24-19-9-15(16-10-21(27)25(34)22(28)11-16)3-8-23(19)30-12-20(24)14(2)33/h3,8-13,17-18,34H,4-7,29H2,1-2H3,(H,30,31)(H,32,35)/t13-,17-,18-/s2
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ONCOTHERAPY SCIENCE, INC.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9120749 (2015)


BindingDB Entry DOI: 10.7270/Q2FX7872
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM166084
PNG
(US9067937, 27)
Show SMILES CN1CCC(CNc2c(cnc3ccc(nc23)-c2cc(Cl)c(O)c(Cl)c2)C(C)=O)CC1
Show InChI InChI=1S/C23H24Cl2N4O2/c1-13(30)16-12-26-20-4-3-19(15-9-17(24)23(31)18(25)10-15)28-22(20)21(16)27-11-14-5-7-29(2)8-6-14/h3-4,9-10,12,14,31H,5-8,11H2,1-2H3,(H,26,27)
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OncoTherapy Science, Inc.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9067937 (2015)


BindingDB Entry DOI: 10.7270/Q2BR8QX4
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM166066
PNG
(US9067937, 9)
Show SMILES CN(C)CC[C@H]1CC[C@@H](CC1)Nc1c(cnc2ccc(nc12)-c1cc(Cl)c(O)c(Cl)c1)C(C)=O |r,wU:8.11,wD:5.4,(-4,5.78,;-4,4.23,;-5.33,3.47,;-2.67,3.47,;-2.67,1.93,;-1.33,1.15,;-1.33,-.38,;,-1.15,;1.33,-.38,;1.33,1.15,;,1.93,;2.67,-1.15,;2.67,-2.69,;4,-3.47,;4,-5,;2.67,-5.78,;1.33,-5,;,-5.78,;-1.33,-5,;-1.33,-3.47,;,-2.69,;1.33,-3.47,;-2.67,-2.69,;-2.67,-1.15,;-4,-.38,;-4,1.15,;-5.33,-1.15,;-6.67,-.38,;-5.33,-2.69,;-6.67,-3.47,;-4,-3.47,;5.33,-2.69,;6.67,-3.47,;5.33,-1.15,)|
Show InChI InChI=1/C26H30Cl2N4O2/c1-15(33)19-14-29-23-9-8-22(17-12-20(27)26(34)21(28)13-17)31-25(23)24(19)30-18-6-4-16(5-7-18)10-11-32(2)3/h8-9,12-14,16,18,34H,4-7,10-11H2,1-3H3,(H,29,30)/t16-,18-
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OncoTherapy Science, Inc.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9067937 (2015)


BindingDB Entry DOI: 10.7270/Q2BR8QX4
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM177234
PNG
(US9120749, 600)
Show SMILES OC1CCN(C[C@H]2CC[C@@H](CC2)Nc2c(cnc3ccc(cc23)-c2cc(Cl)c(O)c(Cl)c2)C(=O)C2CC2)C1 |r,wU:9.12,wD:6.5,(-1.9,6.47,;-2.67,5.14,;-4.21,5.14,;-4.68,3.67,;-3.44,2.77,;-3.44,1.23,;-2.1,.46,;-2.1,-1.08,;-.77,-1.85,;.56,-1.08,;.56,.46,;-.77,1.23,;1.9,-1.85,;1.9,-3.39,;3.23,-4.16,;3.23,-5.7,;1.9,-6.47,;.56,-5.7,;-.77,-6.47,;-2.1,-5.7,;-2.1,-4.16,;-.77,-3.39,;.56,-4.16,;-3.44,-3.39,;-4.77,-4.16,;-6.1,-3.39,;-7.44,-4.16,;-6.1,-1.85,;-7.44,-1.08,;-4.77,-1.08,;-4.77,.46,;-3.44,-1.85,;4.56,-3.39,;4.56,-1.85,;5.9,-4.16,;6.67,-5.5,;7.44,-4.16,;-2.19,3.67,)|
Show InChI InChI=1/C30H33Cl2N3O3/c31-25-12-20(13-26(32)30(25)38)19-5-8-27-23(11-19)28(24(14-33-27)29(37)18-3-4-18)34-21-6-1-17(2-7-21)15-35-10-9-22(36)16-35/h5,8,11-14,17-18,21-22,36,38H,1-4,6-7,9-10,15-16H2,(H,33,34)/t17-,21-,22?
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ONCOTHERAPY SCIENCE, INC.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9120749 (2015)


BindingDB Entry DOI: 10.7270/Q2FX7872
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM177269
PNG
(US9120749, 635)
Show SMILES CN(CCO)C[C@H]1CC[C@@H](CC1)Nc1c(cnc2ccc(cc12)-c1cc(Cl)c(O)c(Cl)c1)C(=O)C1CC1 |r,wU:9.12,wD:6.5,(-4.93,5.01,;-3.6,4.24,;-2.26,5.01,;-.93,4.24,;.41,5.01,;-3.6,2.7,;-2.26,1.92,;-2.26,.38,;-.93,-.39,;.41,.38,;.41,1.92,;-.93,2.69,;1.74,-.39,;1.74,-1.93,;3.07,-2.7,;3.07,-4.24,;1.74,-5.01,;.41,-4.24,;-.93,-5.01,;-2.26,-4.24,;-2.26,-2.7,;-.93,-1.92,;.41,-2.7,;-3.6,-1.93,;-4.93,-2.7,;-6.26,-1.93,;-7.6,-2.7,;-6.26,-.39,;-7.6,.38,;-4.93,.38,;-4.93,1.92,;-3.6,-.39,;4.41,-1.92,;4.41,-.38,;5.74,-2.69,;6.51,-4.03,;7.28,-2.69,)|
Show InChI InChI=1/C29H33Cl2N3O3/c1-34(10-11-35)16-17-2-7-21(8-3-17)33-27-22-12-19(20-13-24(30)29(37)25(31)14-20)6-9-26(22)32-15-23(27)28(36)18-4-5-18/h6,9,12-15,17-18,21,35,37H,2-5,7-8,10-11,16H2,1H3,(H,32,33)/t17-,21-
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n/an/a 0.740n/an/an/an/a7.425



ONCOTHERAPY SCIENCE, INC.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9120749 (2015)


BindingDB Entry DOI: 10.7270/Q2FX7872
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM177285
PNG
(US9120749, 651)
Show SMILES N[C@@H]1CCCN(C1)c1ccc(Nc2c(cnc3ccc(cc23)-c2cc(F)c(O)c(Cl)c2)C(=O)C2CC2)cn1 |r|
Show InChI InChI=1/C29H27ClFN5O2/c30-23-11-18(12-24(31)29(23)38)17-5-7-25-21(10-17)27(22(14-33-25)28(37)16-3-4-16)35-20-6-8-26(34-13-20)36-9-1-2-19(32)15-36/h5-8,10-14,16,19,38H,1-4,9,15,32H2,(H,33,35)/t19-/s2
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ONCOTHERAPY SCIENCE, INC.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9120749 (2015)


BindingDB Entry DOI: 10.7270/Q2FX7872
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM177268
PNG
(US9120749, 634)
Show SMILES CN(CCO)C[C@H]1CC[C@@H](CC1)Nc1c(cnc2ccc(cc12)-c1cc(Cl)c(O)c(Cl)c1)C(=O)C1CC1 |r,wU:9.12,wD:6.5,(-4.77,5.01,;-3.44,4.24,;-2.1,5.01,;-.77,4.24,;.56,5.01,;-3.44,2.7,;-2.1,1.92,;-2.1,.38,;-.77,-.39,;.56,.38,;.56,1.92,;-.77,2.69,;1.9,-.39,;1.9,-1.93,;3.23,-2.7,;3.23,-4.24,;1.9,-5.01,;.56,-4.24,;-.77,-5.01,;-2.1,-4.24,;-2.1,-2.7,;-.77,-1.92,;.56,-2.7,;-3.44,-1.93,;-4.77,-2.7,;-6.1,-1.93,;-7.44,-2.7,;-6.1,-.39,;-7.44,.38,;-4.77,.38,;-4.77,1.92,;-3.44,-.39,;4.56,-1.92,;4.56,-.38,;5.9,-2.69,;6.67,-4.03,;7.44,-2.69,)|
Show InChI InChI=1/C29H33Cl2N3O3/c1-34(10-11-35)16-17-2-7-21(8-3-17)33-27-22-12-19(20-13-24(30)29(37)25(31)14-20)6-9-26(22)32-15-23(27)28(36)18-4-5-18/h6,9,12-15,17-18,21,35,37H,2-5,7-8,10-11,16H2,1H3,(H,32,33)/t17-,21-
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ONCOTHERAPY SCIENCE, INC.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9120749 (2015)


BindingDB Entry DOI: 10.7270/Q2FX7872
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM176910
PNG
(US9120749, 276)
Show SMILES COc1cc(cc(Cl)c1O)-c1ccc2ncc(C(=O)C3CC3)c(N3CCC(CN(C)C)CC3)c2c1
Show InChI InChI=1S/C28H32ClN3O3/c1-31(2)16-17-8-10-32(11-9-17)26-21-12-19(20-13-23(29)28(34)25(14-20)35-3)6-7-24(21)30-15-22(26)27(33)18-4-5-18/h6-7,12-15,17-18,34H,4-5,8-11,16H2,1-3H3
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ONCOTHERAPY SCIENCE, INC.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9120749 (2015)


BindingDB Entry DOI: 10.7270/Q2FX7872
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM166119
PNG
(US9067937, 63)
Show SMILES CN1CCN(C[C@H]2CC[C@@H](CC2)Nc2c(cnc3ccc(nc23)-c2cc(Cl)c(O)c(Cl)c2)C(C)=O)CC1 |r,wU:6.5,wD:9.12,(-2.67,6.93,;-2.67,5.39,;-1.33,4.62,;-1.33,3.08,;-2.67,2.31,;-2.67,.77,;-1.33,,;,.77,;1.33,,;1.33,-1.54,;,-2.31,;-1.33,-1.54,;2.67,-2.31,;2.67,-3.85,;4,-4.62,;4,-6.16,;2.67,-6.93,;1.33,-6.16,;,-6.93,;-1.33,-6.16,;-1.33,-4.62,;,-3.85,;1.33,-4.62,;-2.67,-3.85,;-2.67,-2.31,;-4,-1.54,;-4,,;-5.33,-2.31,;-6.67,-1.54,;-5.33,-3.85,;-6.67,-4.62,;-4,-4.62,;5.33,-3.85,;6.67,-4.62,;5.33,-2.31,;-4,3.08,;-4,4.62,)|
Show InChI InChI=1/C28H33Cl2N5O2/c1-17(36)21-15-31-25-8-7-24(19-13-22(29)28(37)23(30)14-19)33-27(25)26(21)32-20-5-3-18(4-6-20)16-35-11-9-34(2)10-12-35/h7-8,13-15,18,20,37H,3-6,9-12,16H2,1-2H3,(H,31,32)/t18-,20-
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OncoTherapy Science, Inc.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9067937 (2015)


BindingDB Entry DOI: 10.7270/Q2BR8QX4
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM166062
PNG
(US9067937, 5)
Show SMILES CN(C)C[C@H]1CC[C@@H](CC1)Nc1c(cnc2ccc(nc12)-c1cc(F)c(O)c(Cl)c1)C(=O)C1CC1 |r,wU:7.10,wD:4.3,(-4.77,5,;-3.44,4.23,;-2.1,5,;-3.44,2.69,;-2.1,1.93,;-2.1,.38,;-.77,-.38,;.56,.38,;.56,1.93,;-.77,2.69,;1.9,-.38,;1.9,-1.93,;3.23,-2.69,;3.23,-4.23,;1.9,-5,;.56,-4.23,;-.77,-5,;-2.1,-4.23,;-2.1,-2.69,;-.77,-1.93,;.56,-2.69,;-3.44,-1.93,;-4.77,-2.69,;-6.1,-1.93,;-7.44,-2.69,;-6.1,-.38,;-7.44,.38,;-4.77,.38,;-4.77,1.93,;-3.44,-.38,;4.56,-1.93,;4.56,-.38,;5.9,-2.69,;6.67,-4.03,;7.44,-2.69,)|
Show InChI InChI=1/C27H30ClFN4O2/c1-33(2)14-15-3-7-18(8-4-15)31-24-19(26(34)16-5-6-16)13-30-23-10-9-22(32-25(23)24)17-11-20(28)27(35)21(29)12-17/h9-13,15-16,18,35H,3-8,14H2,1-2H3,(H,30,31)/t15-,18-
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OncoTherapy Science, Inc.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9067937 (2015)


BindingDB Entry DOI: 10.7270/Q2BR8QX4
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM176958
PNG
(US9120749, 324)
Show SMILES CN(C)C[C@H]1CC[C@@H](CC1)Nc1c(cnc2ccc(cc12)-c1cc(Cl)c(O)c(Cl)c1)C(=O)C1CC1 |r,wU:4.3,wD:7.10,(-4.77,5.01,;-3.44,4.24,;-2.1,5.01,;-3.44,2.7,;-2.1,1.92,;-.77,2.69,;.56,1.92,;.56,.38,;-.77,-.38,;-2.1,.38,;1.9,-.39,;1.9,-1.93,;3.23,-2.7,;3.23,-4.24,;1.9,-5.01,;.56,-4.24,;-.77,-5.01,;-2.1,-4.24,;-2.1,-2.7,;-.77,-1.92,;.56,-2.7,;-3.44,-1.93,;-4.77,-2.7,;-6.1,-1.93,;-7.44,-2.7,;-6.1,-.39,;-7.44,.38,;-4.77,.39,;-4.77,1.93,;-3.44,-.39,;4.56,-1.92,;4.56,-.38,;5.9,-2.69,;6.67,-4.03,;7.44,-2.69,)|
Show InChI InChI=1/C28H31Cl2N3O2/c1-33(2)15-16-3-8-20(9-4-16)32-26-21-11-18(19-12-23(29)28(35)24(30)13-19)7-10-25(21)31-14-22(26)27(34)17-5-6-17/h7,10-14,16-17,20,35H,3-6,8-9,15H2,1-2H3,(H,31,32)/t16-,20-
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ONCOTHERAPY SCIENCE, INC.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9120749 (2015)


BindingDB Entry DOI: 10.7270/Q2FX7872
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM177315
PNG
(US9120749, 681)
Show SMILES CC(=O)c1cnc2ccc(cc2c1Nc1ccc(nc1)N1CCCC(N)C1)-c1cc(Cl)c(O)c(Cl)c1
Show InChI InChI=1/C27H25Cl2N5O2/c1-15(35)21-13-31-24-6-4-16(17-10-22(28)27(36)23(29)11-17)9-20(24)26(21)33-19-5-7-25(32-12-19)34-8-2-3-18(30)14-34/h4-7,9-13,18,36H,2-3,8,14,30H2,1H3,(H,31,33)
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ONCOTHERAPY SCIENCE, INC.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9120749 (2015)


BindingDB Entry DOI: 10.7270/Q2FX7872
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM166071
PNG
(US9067937, 14)
Show SMILES COc1cc(cc(Cl)c1O)-c1ccc2ncc(c(N[C@H]3CC[C@H](CN(C)C)CC3)c2n1)S(C)(=O)=O |r,wU:19.19,wD:22.23,(-7.34,-1.93,;-6,-2.69,;-4.67,-1.93,;-3.33,-2.69,;-2,-1.93,;-2,-.38,;-3.33,.38,;-3.33,1.93,;-4.67,-.38,;-6,.38,;-.67,-2.69,;-.67,-4.23,;.67,-5,;2,-4.23,;3.33,-5,;4.67,-4.23,;4.67,-2.69,;3.33,-1.93,;3.33,-.38,;2,.38,;.67,-.38,;-.67,.38,;-.67,1.93,;-2,2.69,;-2,4.23,;-3.33,5,;-.67,5,;.67,2.69,;2,1.93,;2,-2.69,;.67,-1.93,;6,-1.93,;7.34,-2.69,;6.77,-.59,;5.23,-.59,)|
Show InChI InChI=1/C25H31ClN4O4S/c1-30(2)14-15-5-7-17(8-6-15)28-24-22(35(4,32)33)13-27-20-10-9-19(29-23(20)24)16-11-18(26)25(31)21(12-16)34-3/h9-13,15,17,31H,5-8,14H2,1-4H3,(H,27,28)/t15-,17-
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OncoTherapy Science, Inc.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9067937 (2015)


BindingDB Entry DOI: 10.7270/Q2BR8QX4
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM166118
PNG
(US9067937, 62)
Show SMILES CC(=O)c1cnc2ccc(nc2c1N[C@H]1CC[C@H](CN2CCCC2)CC1)-c1cc(F)c(O)c(Cl)c1 |r,wU:17.19,wD:14.15,(6.67,-3.49,;5.33,-2.72,;5.33,-1.18,;4,-3.49,;4,-5.03,;2.67,-5.8,;1.33,-5.03,;,-5.8,;-1.33,-5.03,;-1.33,-3.49,;,-2.72,;1.33,-3.49,;2.67,-2.72,;2.67,-1.18,;1.33,-.41,;1.33,1.13,;,1.9,;-1.33,1.13,;-2.67,1.9,;-2.67,3.44,;-1.42,4.34,;-1.9,5.8,;-3.44,5.8,;-3.91,4.34,;-1.33,-.41,;,-1.18,;-2.67,-2.72,;-4,-3.49,;-5.33,-2.72,;-6.67,-3.49,;-5.33,-1.18,;-6.67,-.41,;-4,-.41,;-4,1.13,;-2.67,-1.18,)|
Show InChI InChI=1/C27H30ClFN4O2/c1-16(34)20-14-30-24-9-8-23(18-12-21(28)27(35)22(29)13-18)32-26(24)25(20)31-19-6-4-17(5-7-19)15-33-10-2-3-11-33/h8-9,12-14,17,19,35H,2-7,10-11,15H2,1H3,(H,30,31)/t17-,19-
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OncoTherapy Science, Inc.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9067937 (2015)


BindingDB Entry DOI: 10.7270/Q2BR8QX4
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM177448
PNG
(US9120749, 814)
Show SMILES CN1CCC(C1)n1cc(Nc2c(cnc3ccc(cc23)-c2cc(Cl)c(O)c(Cl)c2)C(C)=O)cn1
Show InChI InChI=1/C25H23Cl2N5O2/c1-14(33)20-11-28-23-4-3-15(16-8-21(26)25(34)22(27)9-16)7-19(23)24(20)30-17-10-29-32(12-17)18-5-6-31(2)13-18/h3-4,7-12,18,34H,5-6,13H2,1-2H3,(H,28,30)
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ONCOTHERAPY SCIENCE, INC.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9120749 (2015)


BindingDB Entry DOI: 10.7270/Q2FX7872
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM166153
PNG
(US9067937, 201)
Show SMILES N[C@@H]1CCCN(C1)c1ccc(Nc2c(cnc3ccc(nc23)-c2cc(Cl)c(O)c(Cl)c2)C(=O)C2CC2)cn1 |r|
Show InChI InChI=1/C28H26Cl2N6O2/c29-20-10-16(11-21(30)28(20)38)22-6-7-23-26(35-22)25(19(13-32-23)27(37)15-3-4-15)34-18-5-8-24(33-12-18)36-9-1-2-17(31)14-36/h5-8,10-13,15,17,38H,1-4,9,14,31H2,(H,32,34)/t17-/s2
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OncoTherapy Science, Inc.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9067937 (2015)


BindingDB Entry DOI: 10.7270/Q2BR8QX4
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM177546
PNG
(US9120749, 913)
Show SMILES CS(=O)(=O)c1cnc2ccc(cc2c1Nc1ccc(nc1)N1CCCC(N)C1)-c1cc(Cl)c(O)c(Cl)c1
Show InChI InChI=1/C26H25Cl2N5O3S/c1-37(35,36)23-13-30-22-6-4-15(16-10-20(27)26(34)21(28)11-16)9-19(22)25(23)32-18-5-7-24(31-12-18)33-8-2-3-17(29)14-33/h4-7,9-13,17,34H,2-3,8,14,29H2,1H3,(H,30,32)
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ONCOTHERAPY SCIENCE, INC.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9120749 (2015)


BindingDB Entry DOI: 10.7270/Q2FX7872
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM177577
PNG
(US9120749, 944)
Show SMILES CN(C)C[C@H]1CC[C@@H](CC1)Nc1c(cnc2ccc(cc12)-c1cc(Cl)c(O)c(Cl)c1)C(C)=O |r,wU:7.10,wD:4.3,(-4.17,5,;-2.84,4.23,;-1.51,5,;-2.84,2.69,;-1.51,1.93,;-1.51,.38,;-.17,-.38,;1.16,.38,;1.16,1.93,;-.17,2.69,;2.49,-.38,;2.49,-1.93,;3.83,-2.69,;3.83,-4.23,;2.49,-5,;1.16,-4.23,;-.17,-5,;-1.51,-4.23,;-1.51,-2.69,;-.17,-1.92,;1.16,-2.69,;-2.84,-1.93,;-4.17,-2.69,;-5.51,-1.93,;-6.84,-2.69,;-5.51,-.38,;-6.84,.39,;-4.17,.38,;-4.17,1.93,;-2.84,-.38,;5.16,-1.92,;6.49,-2.69,;5.16,-.38,)|
Show InChI InChI=1/C26H29Cl2N3O2/c1-15(32)21-13-29-24-9-6-17(18-11-22(27)26(33)23(28)12-18)10-20(24)25(21)30-19-7-4-16(5-8-19)14-31(2)3/h6,9-13,16,19,33H,4-5,7-8,14H2,1-3H3,(H,29,30)/t16-,19-
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n/an/a 0.940n/an/an/an/a7.425



ONCOTHERAPY SCIENCE, INC.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9120749 (2015)


BindingDB Entry DOI: 10.7270/Q2FX7872
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM177366
PNG
(US9120749, 732 | US9120749, 733)
Show SMILES CC(=O)c1cnc2ccc(cc2c1Nc1ccc(nc1)N1CCCC(N)C1)-c1cc(F)c(O)c(Cl)c1
Show InChI InChI=1/C27H25ClFN5O2/c1-15(35)21-13-31-24-6-4-16(17-10-22(28)27(36)23(29)11-17)9-20(24)26(21)33-19-5-7-25(32-12-19)34-8-2-3-18(30)14-34/h4-7,9-13,18,36H,2-3,8,14,30H2,1H3,(H,31,33)
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n/an/a 0.990n/an/an/an/a7.425



ONCOTHERAPY SCIENCE, INC.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9120749 (2015)


BindingDB Entry DOI: 10.7270/Q2FX7872
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50185439
PNG
(CHEMBL3823975)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-n1cc(cn1)-c1ccncc1OC[C@H]1CC[C@H](N)CC1 |r,wU:29.33,wD:26.29,(15.54,-1.65,;14.31,-1.69,;13.51,-.37,;11.97,-.41,;11.23,-1.77,;12.04,-3.08,;13.58,-3.04,;9.69,-1.81,;8.89,-.5,;7.35,-.54,;6.62,-1.89,;7.42,-3.21,;8.96,-3.17,;5.09,-2.05,;4.06,-.91,;2.67,-1.54,;2.81,-3.06,;4.31,-3.38,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;,-1.54,;-0,-3.08,;-1.34,-3.85,;-1.34,-5.39,;-2.68,-6.16,;-2.68,-7.7,;-1.34,-8.47,;-1.34,-9.7,;-.01,-7.7,;-.01,-6.16,)|
Show InChI InChI=1/C26H34N6O/c1-30-12-14-31(15-13-30)23-6-8-24(9-7-23)32-18-21(16-29-32)25-10-11-28-17-26(25)33-19-20-2-4-22(27)5-3-20/h6-11,16-18,20,22H,2-5,12-15,19,27H2,1H3/t20-,22-
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of MELK catalytic domain (unknown origin) preincubated for 20 mins followed by addition of KinEASE STK S1 peptide as substrate in presence...


J Med Chem 59: 4711-23 (2016)


BindingDB Entry DOI: 10.7270/Q2MK6FTG
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM177284
PNG
(US9120749, 650)
Show SMILES N[C@@H]1CCCN(C1)c1ccc(Nc2c(cnc3ccc(cc23)-c2cc(Cl)c(O)c(Cl)c2)C(=O)C2CC2)cn1 |r|
Show InChI InChI=1/C29H27Cl2N5O2/c30-23-11-18(12-24(31)29(23)38)17-5-7-25-21(10-17)27(22(14-33-25)28(37)16-3-4-16)35-20-6-8-26(34-13-20)36-9-1-2-19(32)15-36/h5-8,10-14,16,19,38H,1-4,9,15,32H2,(H,33,35)/t19-/s2
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n/an/a 1n/an/an/an/a7.425



ONCOTHERAPY SCIENCE, INC.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9120749 (2015)


BindingDB Entry DOI: 10.7270/Q2FX7872
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM166131
PNG
(US9067937, 75)
Show SMILES CC(=O)c1cnc2ccc(nc2c1N[C@H]1CC[C@@H](CC1)NC(=O)[C@@H]1CCCN1)-c1cc(Cl)c(O)c(Cl)c1 |r,wU:17.22,23.25,wD:14.15,(6.67,-3.79,;5.33,-3.02,;5.33,-1.48,;4,-3.79,;4,-5.33,;2.67,-6.1,;1.33,-5.33,;,-6.1,;-1.33,-5.33,;-1.33,-3.79,;,-3.02,;1.33,-3.79,;2.67,-3.02,;2.67,-1.31,;1.33,-.54,;1.33,1,;,1.77,;-1.33,1,;-1.33,-.54,;,-1.31,;-2.67,1.77,;-2.67,3.31,;-4,4.08,;-1.33,4.08,;.13,3.61,;1.04,4.85,;.13,6.1,;-1.33,5.62,;-2.67,-3.02,;-2.67,-1.48,;-4,-.71,;-4,.83,;-5.33,-1.48,;-6.67,-.71,;-5.33,-3.02,;-6.67,-3.79,;-4,-3.79,)|
Show InChI InChI=1/C27H29Cl2N5O3/c1-14(35)18-13-31-22-9-8-21(15-11-19(28)26(36)20(29)12-15)34-25(22)24(18)32-16-4-6-17(7-5-16)33-27(37)23-3-2-10-30-23/h8-9,11-13,16-17,23,30,36H,2-7,10H2,1H3,(H,31,32)(H,33,37)/t16-,17-,23-/s2
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OncoTherapy Science, Inc.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9067937 (2015)


BindingDB Entry DOI: 10.7270/Q2BR8QX4
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM166069
PNG
(US9067937, 12)
Show SMILES CN(C)C[C@H]1CC[C@@H](CC1)Nc1c(cnc2ccc(nc12)-c1cc(Cl)c(O)c(Cl)c1)S(C)(=O)=O |r,wU:7.10,wD:4.3,(-4,5,;-2.67,4.23,;-1.33,5,;-2.67,2.69,;-1.33,1.93,;-1.33,.38,;,-.38,;1.33,.38,;1.33,1.93,;,2.69,;2.67,-.38,;2.67,-1.93,;4,-2.69,;4,-4.23,;2.67,-5,;1.33,-4.23,;,-5,;-1.33,-4.23,;-1.33,-2.69,;,-1.93,;1.33,-2.69,;-2.67,-1.93,;-2.67,-.38,;-4,.38,;-4,1.93,;-5.33,-.38,;-6.67,.38,;-5.33,-1.93,;-6.67,-2.69,;-4,-2.69,;5.33,-1.93,;6.67,-2.69,;6.1,-.59,;4.56,-.59,)|
Show InChI InChI=1/C24H28Cl2N4O3S/c1-30(2)13-14-4-6-16(7-5-14)28-23-21(34(3,32)33)12-27-20-9-8-19(29-22(20)23)15-10-17(25)24(31)18(26)11-15/h8-12,14,16,31H,4-7,13H2,1-3H3,(H,27,28)/t14-,16-
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OncoTherapy Science, Inc.

US Patent


Assay Description
MELK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a ...


US Patent US9067937 (2015)


BindingDB Entry DOI: 10.7270/Q2BR8QX4
More data for this
Ligand-Target Pair
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