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Compile Data Set for Download or QSAR

Found 178 hits with Last Name = 'dalby' and Initial = 'kn'   
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 | US10981896, Compound 15)
Show SMILES COC(=O)c1ccc2NC(=O)\C(=C(/Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)c2c1
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)28-25-19-22(31(39)40-3)9-14-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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0.390n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as s...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248937
PNG
(CHEMBL4062168 | US10981896, Compound 15)
Show SMILES COC(=O)c1ccc2NC(=O)\C(=C(/Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)c2c1
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)28-25-19-22(31(39)40-3)9-14-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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0.390n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
MELK and its substrate, Bcl-G were both recombinantly expressed and purified for use in screening assays (See Methods). 752 compounds from an in-hous...


US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248946
PNG
(CHEMBL1908392 | US10981896, Compound 16)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccccc23)c2ccccc2)cc1
Show InChI InChI=1S/C29H31N5O2/c1-32-16-18-34(19-17-32)20-26(35)33(2)23-14-12-22(13-15-23)30-28(21-8-4-3-5-9-21)27-24-10-6-7-11-25(24)31-29(27)36/h3-15,30H,16-20H2,1-2H3,(H,31,36)/b28-27-
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0.470n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as s...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248946
PNG
(CHEMBL1908392 | US10981896, Compound 16)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccccc23)c2ccccc2)cc1
Show InChI InChI=1S/C29H31N5O2/c1-32-16-18-34(19-17-32)20-26(35)33(2)23-14-12-22(13-15-23)30-28(21-8-4-3-5-9-21)27-24-10-6-7-11-25(24)31-29(27)36/h3-15,30H,16-20H2,1-2H3,(H,31,36)/b28-27-
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0.470n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
MELK and its substrate, Bcl-G were both recombinantly expressed and purified for use in screening assays (See Methods). 752 compounds from an in-hous...


US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248938
PNG
(CHEMBL4089284 | US10981896, Compound 21)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccc(cc23)C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C30H31N5O4/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-18-21(30(38)39)8-13-25(24)32-29(27)37/h3-13,18,31H,14-17,19H2,1-2H3,(H,32,37)(H,38,39)/b28-27-
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0.680n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as s...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248938
PNG
(CHEMBL4089284 | US10981896, Compound 21)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccc(cc23)C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C30H31N5O4/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-18-21(30(38)39)8-13-25(24)32-29(27)37/h3-13,18,31H,14-17,19H2,1-2H3,(H,32,37)(H,38,39)/b28-27-
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0.680n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
MELK and its substrate, Bcl-G were both recombinantly expressed and purified for use in screening assays (See Methods). 752 compounds from an in-hous...


US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
NUAK family SNF1-like kinase 1


(Homo sapiens (Human))
BDBM50248946
PNG
(CHEMBL1908392 | US10981896, Compound 16)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccccc23)c2ccccc2)cc1
Show InChI InChI=1S/C29H31N5O2/c1-32-16-18-34(19-17-32)20-26(35)33(2)23-14-12-22(13-15-23)30-28(21-8-4-3-5-9-21)27-24-10-6-7-11-25(24)31-29(27)36/h3-15,30H,16-20H2,1-2H3,(H,31,36)/b28-27-
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1.70n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Candidates for inhibitor selectivity characterization were chosen based on an initial single-timepoint commercial kinome profiling screen performed w...


US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
NUAK family SNF1-like kinase 1


(Homo sapiens (Human))
BDBM50248946
PNG
(CHEMBL1908392 | US10981896, Compound 16)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccccc23)c2ccccc2)cc1
Show InChI InChI=1S/C29H31N5O2/c1-32-16-18-34(19-17-32)20-26(35)33(2)23-14-12-22(13-15-23)30-28(21-8-4-3-5-9-21)27-24-10-6-7-11-25(24)31-29(27)36/h3-15,30H,16-20H2,1-2H3,(H,31,36)/b28-27-
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1.70n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged NUAK1 expressed in baculovirus infected Sf9 insect cells using CHK peptide as subst...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248936
PNG
(CHEMBL4083922 | US10981896, Compound 25)
Show SMILES CNC(=O)c1ccc2NC(=O)\C(=C(/Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)c2c1
Show InChI InChI=1S/C31H34N6O3/c1-32-30(39)22-9-14-26-25(19-22)28(31(40)34-26)29(21-7-5-4-6-8-21)33-23-10-12-24(13-11-23)36(3)27(38)20-37-17-15-35(2)16-18-37/h4-14,19,33H,15-18,20H2,1-3H3,(H,32,39)(H,34,40)/b29-28-
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2.30n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as s...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248945
PNG
(CHEMBL4081410 | US10981896, Compound 19)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccc(F)cc23)c2ccccc2)cc1
Show InChI InChI=1S/C29H30FN5O2/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-18-21(30)8-13-25(24)32-29(27)37/h3-13,18,31H,14-17,19H2,1-2H3,(H,32,37)/b28-27-
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3.10n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as s...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-2


(Homo sapiens (Human))
BDBM50248946
PNG
(CHEMBL1908392 | US10981896, Compound 16)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccccc23)c2ccccc2)cc1
Show InChI InChI=1S/C29H31N5O2/c1-32-16-18-34(19-17-32)20-26(35)33(2)23-14-12-22(13-15-23)30-28(21-8-4-3-5-9-21)27-24-10-6-7-11-25(24)31-29(27)36/h3-15,30H,16-20H2,1-2H3,(H,31,36)/b28-27-
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4.20n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Candidates for inhibitor selectivity characterization were chosen based on an initial single-timepoint commercial kinome profiling screen performed w...


US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-2


(Homo sapiens (Human))
BDBM50248938
PNG
(CHEMBL4089284 | US10981896, Compound 21)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccc(cc23)C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C30H31N5O4/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-18-21(30(38)39)8-13-25(24)32-29(27)37/h3-13,18,31H,14-17,19H2,1-2H3,(H,32,37)(H,38,39)/b28-27-
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4.90n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Candidates for inhibitor selectivity characterization were chosen based on an initial single-timepoint commercial kinome profiling screen performed w...


US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50026612
PNG
(BIBF-1120 | Nintedanib | US10981896, Compound Nint...)
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


Assay Description
Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as s...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50248937
PNG
(CHEMBL4062168 | US10981896, Compound 15)
Show SMILES COC(=O)c1ccc2NC(=O)\C(=C(/Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)c2c1
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)28-25-19-22(31(39)40-3)9-14-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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7n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal His-tagged CHK1 expressed in baculovirus infected Sf9 insect cells using CHK peptide as substr...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50248937
PNG
(CHEMBL4062168 | US10981896, Compound 15)
Show SMILES COC(=O)c1ccc2NC(=O)\C(=C(/Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)c2c1
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)28-25-19-22(31(39)40-3)9-14-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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7n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Candidates for inhibitor selectivity characterization were chosen based on an initial single-timepoint commercial kinome profiling screen performed w...


US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
NUAK family SNF1-like kinase 1


(Homo sapiens (Human))
BDBM50248938
PNG
(CHEMBL4089284 | US10981896, Compound 21)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccc(cc23)C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C30H31N5O4/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-18-21(30(38)39)8-13-25(24)32-29(27)37/h3-13,18,31H,14-17,19H2,1-2H3,(H,32,37)(H,38,39)/b28-27-
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8.60n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged NUAK1 expressed in baculovirus infected Sf9 insect cells using CHK peptide as subst...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
NUAK family SNF1-like kinase 1


(Homo sapiens (Human))
BDBM50248938
PNG
(CHEMBL4089284 | US10981896, Compound 21)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccc(cc23)C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C30H31N5O4/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-18-21(30(38)39)8-13-25(24)32-29(27)37/h3-13,18,31H,14-17,19H2,1-2H3,(H,32,37)(H,38,39)/b28-27-
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8.60n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Candidates for inhibitor selectivity characterization were chosen based on an initial single-timepoint commercial kinome profiling screen performed w...


US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248950
PNG
(CHEMBL4070814)
Show SMILES CN(C)C(=O)c1ccc2NC(=O)\C(=C(/Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)c2c1
Show InChI InChI=1S/C32H36N6O3/c1-35(2)32(41)23-10-15-27-26(20-23)29(31(40)34-27)30(22-8-6-5-7-9-22)33-24-11-13-25(14-12-24)37(4)28(39)21-38-18-16-36(3)17-19-38/h5-15,20,33H,16-19,21H2,1-4H3,(H,34,40)/b30-29-
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8.80n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as s...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase catalytic subunit alpha-2


(Homo sapiens (Human))
BDBM50248937
PNG
(CHEMBL4062168 | US10981896, Compound 15)
Show SMILES COC(=O)c1ccc2NC(=O)\C(=C(/Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)c2c1
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)28-25-19-22(31(39)40-3)9-14-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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9.20n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Candidates for inhibitor selectivity characterization were chosen based on an initial single-timepoint commercial kinome profiling screen performed w...


US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50248946
PNG
(CHEMBL1908392 | US10981896, Compound 16)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccccc23)c2ccccc2)cc1
Show InChI InChI=1S/C29H31N5O2/c1-32-16-18-34(19-17-32)20-26(35)33(2)23-14-12-22(13-15-23)30-28(21-8-4-3-5-9-21)27-24-10-6-7-11-25(24)31-29(27)36/h3-15,30H,16-20H2,1-2H3,(H,31,36)/b28-27-
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10n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal His-tagged CHK1 expressed in baculovirus infected Sf9 insect cells using CHK peptide as substr...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50248946
PNG
(CHEMBL1908392 | US10981896, Compound 16)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccccc23)c2ccccc2)cc1
Show InChI InChI=1S/C29H31N5O2/c1-32-16-18-34(19-17-32)20-26(35)33(2)23-14-12-22(13-15-23)30-28(21-8-4-3-5-9-21)27-24-10-6-7-11-25(24)31-29(27)36/h3-15,30H,16-20H2,1-2H3,(H,31,36)/b28-27-
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10n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Candidates for inhibitor selectivity characterization were chosen based on an initial single-timepoint commercial kinome profiling screen performed w...


US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
NUAK family SNF1-like kinase 1


(Homo sapiens (Human))
BDBM50248937
PNG
(CHEMBL4062168 | US10981896, Compound 15)
Show SMILES COC(=O)c1ccc2NC(=O)\C(=C(/Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)c2c1
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)28-25-19-22(31(39)40-3)9-14-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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11n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged NUAK1 expressed in baculovirus infected Sf9 insect cells using CHK peptide as subst...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
NUAK family SNF1-like kinase 1


(Homo sapiens (Human))
BDBM50248937
PNG
(CHEMBL4062168 | US10981896, Compound 15)
Show SMILES COC(=O)c1ccc2NC(=O)\C(=C(/Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)c2c1
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)28-25-19-22(31(39)40-3)9-14-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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11n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Candidates for inhibitor selectivity characterization were chosen based on an initial single-timepoint commercial kinome profiling screen performed w...


US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase kinase 2


(Homo sapiens (Human))
BDBM50248946
PNG
(CHEMBL1908392 | US10981896, Compound 16)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccccc23)c2ccccc2)cc1
Show InChI InChI=1S/C29H31N5O2/c1-32-16-18-34(19-17-32)20-26(35)33(2)23-14-12-22(13-15-23)30-28(21-8-4-3-5-9-21)27-24-10-6-7-11-25(24)31-29(27)36/h3-15,30H,16-20H2,1-2H3,(H,31,36)/b28-27-
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15n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Candidates for inhibitor selectivity characterization were chosen based on an initial single-timepoint commercial kinome profiling screen performed w...


US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase kinase 2


(Homo sapiens (Human))
BDBM50248946
PNG
(CHEMBL1908392 | US10981896, Compound 16)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccccc23)c2ccccc2)cc1
Show InChI InChI=1S/C29H31N5O2/c1-32-16-18-34(19-17-32)20-26(35)33(2)23-14-12-22(13-15-23)30-28(21-8-4-3-5-9-21)27-24-10-6-7-11-25(24)31-29(27)36/h3-15,30H,16-20H2,1-2H3,(H,31,36)/b28-27-
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15n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of CAMKK2 (unknown origin) using NUAK2 peptide as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation co...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase kinase 2


(Homo sapiens (Human))
BDBM50248937
PNG
(CHEMBL4062168 | US10981896, Compound 15)
Show SMILES COC(=O)c1ccc2NC(=O)\C(=C(/Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)c2c1
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)28-25-19-22(31(39)40-3)9-14-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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31n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of CAMKK2 (unknown origin) using NUAK2 peptide as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation co...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase kinase 2


(Homo sapiens (Human))
BDBM50248937
PNG
(CHEMBL4062168 | US10981896, Compound 15)
Show SMILES COC(=O)c1ccc2NC(=O)\C(=C(/Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)c2c1
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)28-25-19-22(31(39)40-3)9-14-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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31n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Candidates for inhibitor selectivity characterization were chosen based on an initial single-timepoint commercial kinome profiling screen performed w...


US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248947
PNG
(CHEMBL4075402 | US10981896, Compound 18)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccc(cc23)C(C)=O)c2ccccc2)cc1
Show InChI InChI=1S/C31H33N5O3/c1-21(37)23-9-14-27-26(19-23)29(31(39)33-27)30(22-7-5-4-6-8-22)32-24-10-12-25(13-11-24)35(3)28(38)20-36-17-15-34(2)16-18-36/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,39)/b30-29-
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46n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as s...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50248938
PNG
(CHEMBL4089284 | US10981896, Compound 21)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccc(cc23)C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C30H31N5O4/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-18-21(30(38)39)8-13-25(24)32-29(27)37/h3-13,18,31H,14-17,19H2,1-2H3,(H,32,37)(H,38,39)/b28-27-
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81n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal His-tagged CHK1 expressed in baculovirus infected Sf9 insect cells using CHK peptide as substr...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50248938
PNG
(CHEMBL4089284 | US10981896, Compound 21)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccc(cc23)C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C30H31N5O4/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-18-21(30(38)39)8-13-25(24)32-29(27)37/h3-13,18,31H,14-17,19H2,1-2H3,(H,32,37)(H,38,39)/b28-27-
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81n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Candidates for inhibitor selectivity characterization were chosen based on an initial single-timepoint commercial kinome profiling screen performed w...


US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248937
PNG
(CHEMBL4062168 | US10981896, Compound 15)
Show SMILES COC(=O)c1ccc2NC(=O)\C(=C(/Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)c2c1
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)28-25-19-22(31(39)40-3)9-14-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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84n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent




US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase kinase 2


(Homo sapiens (Human))
BDBM50248938
PNG
(CHEMBL4089284 | US10981896, Compound 21)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccc(cc23)C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C30H31N5O4/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-18-21(30(38)39)8-13-25(24)32-29(27)37/h3-13,18,31H,14-17,19H2,1-2H3,(H,32,37)(H,38,39)/b28-27-
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85n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of CAMKK2 (unknown origin) using NUAK2 peptide as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation co...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase kinase 2


(Homo sapiens (Human))
BDBM50248938
PNG
(CHEMBL4089284 | US10981896, Compound 21)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccc(cc23)C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C30H31N5O4/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-18-21(30(38)39)8-13-25(24)32-29(27)37/h3-13,18,31H,14-17,19H2,1-2H3,(H,32,37)(H,38,39)/b28-27-
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85n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Candidates for inhibitor selectivity characterization were chosen based on an initial single-timepoint commercial kinome profiling screen performed w...


US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248924
PNG
(CHEMBL4099431 | US10981896, Compound 20)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3cc(ccc23)C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C30H31N5O4/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-13-8-21(30(38)39)18-25(24)32-29(27)37/h3-13,18,31H,14-17,19H2,1-2H3,(H,32,37)(H,38,39)/b28-27-
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149n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as s...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248925
PNG
(CHEMBL4061117 | US10981896, Compound 22)
Show SMILES CN(C)CCCNC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1
Show InChI InChI=1S/C35H43N7O3/c1-39(2)18-8-17-36-34(44)26-11-16-29-30(23-26)38-35(45)32(29)33(25-9-6-5-7-10-25)37-27-12-14-28(15-13-27)41(4)31(43)24-42-21-19-40(3)20-22-42/h5-7,9-16,23,37H,8,17-22,24H2,1-4H3,(H,36,44)(H,38,45)/b33-32-
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358n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as s...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM492923
PNG
(US10981896, Compound 6)
Show SMILES CCO\C(=C1/C(=O)N(C(C)=O)c2cc(ccc12)C(O)=O)c1ccccc1
Show InChI InChI=1S/C20H17NO5/c1-3-26-18(13-7-5-4-6-8-13)17-15-10-9-14(20(24)25)11-16(15)21(12(2)22)19(17)23/h4-11H,3H2,1-2H3,(H,24,25)/b18-17-
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>650n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent




US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM492925
PNG
(US10981896, Compound 14)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N)cc1
Show InChI InChI=1S/C14H22N4O/c1-16-7-9-18(10-8-16)11-14(19)17(2)13-5-3-12(15)4-6-13/h3-6H,7-11,15H2,1-2H3
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>650n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent




US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248935
PNG
(CHEMBL4062202 | US10981896, Compound 23)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3cc(ccc23)C(=O)NCCCN)c2ccccc2)cc1
Show InChI InChI=1S/C33H39N7O3/c1-38-17-19-40(20-18-38)22-29(41)39(2)26-12-10-25(11-13-26)36-31(23-7-4-3-5-8-23)30-27-14-9-24(21-28(27)37-33(30)43)32(42)35-16-6-15-34/h3-5,7-14,21,36H,6,15-20,22,34H2,1-2H3,(H,35,42)(H,37,43)/b31-30-
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>650n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as s...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM492924
PNG
(US10981896, Compound 8)
Show SMILES CCO\C(=C1/C(=O)N(C(C)=O)c2ccc(cc12)C(O)=O)c1ccccc1
Show InChI InChI=1S/C20H17NO5/c1-3-26-18(13-7-5-4-6-8-13)17-15-11-14(20(24)25)9-10-16(15)21(12(2)22)19(17)23/h4-11H,3H2,1-2H3,(H,24,25)/b18-17-
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>650n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent




US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50248946
PNG
(CHEMBL1908392 | US10981896, Compound 16)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccccc23)c2ccccc2)cc1
Show InChI InChI=1S/C29H31N5O2/c1-32-16-18-34(19-17-32)20-26(35)33(2)23-14-12-22(13-15-23)30-28(21-8-4-3-5-9-21)27-24-10-6-7-11-25(24)31-29(27)36/h3-15,30H,16-20H2,1-2H3,(H,31,36)/b28-27-
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1.16E+3n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Candidates for inhibitor selectivity characterization were chosen based on an initial single-timepoint commercial kinome profiling screen performed w...


US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50248946
PNG
(CHEMBL1908392 | US10981896, Compound 16)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccccc23)c2ccccc2)cc1
Show InChI InChI=1S/C29H31N5O2/c1-32-16-18-34(19-17-32)20-26(35)33(2)23-14-12-22(13-15-23)30-28(21-8-4-3-5-9-21)27-24-10-6-7-11-25(24)31-29(27)36/h3-15,30H,16-20H2,1-2H3,(H,31,36)/b28-27-
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1.16E+3n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of ERK2 (unknown origin) using Ets-1 as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting met...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50248937
PNG
(CHEMBL4062168 | US10981896, Compound 15)
Show SMILES COC(=O)c1ccc2NC(=O)\C(=C(/Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)c2c1
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)28-25-19-22(31(39)40-3)9-14-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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3.00E+3n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of ERK2 (unknown origin) using Ets-1 as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting met...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50248937
PNG
(CHEMBL4062168 | US10981896, Compound 15)
Show SMILES COC(=O)c1ccc2NC(=O)\C(=C(/Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)c2c1
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)28-25-19-22(31(39)40-3)9-14-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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3.00E+3n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Candidates for inhibitor selectivity characterization were chosen based on an initial single-timepoint commercial kinome profiling screen performed w...


US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50248938
PNG
(CHEMBL4089284 | US10981896, Compound 21)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccc(cc23)C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C30H31N5O4/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-18-21(30(38)39)8-13-25(24)32-29(27)37/h3-13,18,31H,14-17,19H2,1-2H3,(H,32,37)(H,38,39)/b28-27-
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1.90E+4n/an/an/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of ERK2 (unknown origin) using Ets-1 as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting met...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50248938
PNG
(CHEMBL4089284 | US10981896, Compound 21)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccc(cc23)C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C30H31N5O4/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-18-21(30(38)39)8-13-25(24)32-29(27)37/h3-13,18,31H,14-17,19H2,1-2H3,(H,32,37)(H,38,39)/b28-27-
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1.90E+4n/an/an/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
Candidates for inhibitor selectivity characterization were chosen based on an initial single-timepoint commercial kinome profiling screen performed w...


US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248937
PNG
(CHEMBL4062168 | US10981896, Compound 15)
Show SMILES COC(=O)c1ccc2NC(=O)\C(=C(/Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)c2c1
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)28-25-19-22(31(39)40-3)9-14-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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n/an/a 3n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
The top 10 hits from the 1 μM screening and derivatives of MELK-In-1 were subjected to the same assay conditions with varied inhibitor concentra...


US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248937
PNG
(CHEMBL4062168 | US10981896, Compound 15)
Show SMILES COC(=O)c1ccc2NC(=O)\C(=C(/Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)c2c1
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)28-25-19-22(31(39)40-3)9-14-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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n/an/a 3n/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as s...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248946
PNG
(CHEMBL1908392 | US10981896, Compound 16)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccccc23)c2ccccc2)cc1
Show InChI InChI=1S/C29H31N5O2/c1-32-16-18-34(19-17-32)20-26(35)33(2)23-14-12-22(13-15-23)30-28(21-8-4-3-5-9-21)27-24-10-6-7-11-25(24)31-29(27)36/h3-15,30H,16-20H2,1-2H3,(H,31,36)/b28-27-
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n/an/a 3.60n/an/an/an/an/an/a



BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM

US Patent


Assay Description
The top 10 hits from the 1 μM screening and derivatives of MELK-In-1 were subjected to the same assay conditions with varied inhibitor concentra...


US Patent US10981896 (2021)


BindingDB Entry DOI: 10.7270/Q24X5BWV
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248946
PNG
(CHEMBL1908392 | US10981896, Compound 16)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccccc23)c2ccccc2)cc1
Show InChI InChI=1S/C29H31N5O2/c1-32-16-18-34(19-17-32)20-26(35)33(2)23-14-12-22(13-15-23)30-28(21-8-4-3-5-9-21)27-24-10-6-7-11-25(24)31-29(27)36/h3-15,30H,16-20H2,1-2H3,(H,31,36)/b28-27-
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n/an/a 3.60n/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as s...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM50248938
PNG
(CHEMBL4089284 | US10981896, Compound 21)
Show SMILES CN(C(=O)CN1CCN(C)CC1)c1ccc(N\C(=C2/C(=O)Nc3ccc(cc23)C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C30H31N5O4/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-18-21(30(38)39)8-13-25(24)32-29(27)37/h3-13,18,31H,14-17,19H2,1-2H3,(H,32,37)(H,38,39)/b28-27-
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n/an/a 5.20n/an/an/an/an/an/a



The University of Texas at Austin

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as s...


Bioorg Med Chem 25: 2609-2616 (2017)


Article DOI: 10.1016/j.bmc.2017.03.018
BindingDB Entry DOI: 10.7270/Q2833VFF
More data for this
Ligand-Target Pair
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