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Compile Data Set for Download or QSAR

Found 453 hits of ic50 for UniProtKB: Q16584   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM356235
PNG
(BDBM50441572 | US10485800, Example 1 | US9814704, ...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2[nH]cc(-c3ccc4[nH]ccc4c3)c2c1
Show InChI InChI=1S/C24H21N3O3/c1-28-21-10-16(11-22(29-2)23(21)30-3)17-9-18-19(13-27-24(18)26-12-17)14-4-5-20-15(8-14)6-7-25-20/h4-13,25H,1-3H3,(H,26,27)
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n/an/a 3n/an/an/an/an/an/a



Califia Bio Inc.

Curated by ChEMBL


Assay Description
Inhibition of MLK3 (unknown origin) after 20 mins by scintillation counting analysis in presence of [33P]-ATP

J Med Chem 56: 8032-48 (2013)


Article DOI: 10.1021/jm401094t
BindingDB Entry DOI: 10.7270/Q2P270KS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


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



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human MLK3 using MBP as substrate by [gamma-33P]-ATP assay

Eur J Med Chem 161: 456-467 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.052
BindingDB Entry DOI: 10.7270/Q2W380MT
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 5.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MLK3 using MBP as substrate by [gamma-33P]-ATP assay

Citation and Details

Article DOI: 10.1016/j.bmc.2018.02.022
BindingDB Entry DOI: 10.7270/Q2DJ5KB8
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM24942
PNG
(CEP-1347 | CHEMBL290352 | methyl (15S,16R,18R)-10,...)
Show SMILES CCSCc1ccc2n3[C@H]4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccc(CSCC)cc5c5c6CNC(=O)c6c(c2c1)c3c45 |r|
Show InChI InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24-,32+,33+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Califia Bio Inc.

Curated by ChEMBL


Assay Description
Inhibition of MLK3 (unknown origin) after 20 mins in presence of [33P]-ATP

J Med Chem 56: 8032-48 (2013)


Article DOI: 10.1021/jm401094t
BindingDB Entry DOI: 10.7270/Q2P270KS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM50441571
PNG
(CHEMBL2436982 | US10485800, Example 18 | US9814704...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2[nH]cc(-c3ccc(N)nc3)c2c1
Show InChI InChI=1S/C21H20N4O3/c1-26-17-7-13(8-18(27-2)20(17)28-3)14-6-15-16(11-25-21(15)24-10-14)12-4-5-19(22)23-9-12/h4-11H,1-3H3,(H2,22,23)(H,24,25)
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n/an/a 7n/an/an/an/an/an/a



Califia Bio Inc.

Curated by ChEMBL


Assay Description
Inhibition of MLK3 (unknown origin) after 20 mins by scintillation counting analysis in presence of [33P]-ATP

J Med Chem 56: 8032-48 (2013)


Article DOI: 10.1021/jm401094t
BindingDB Entry DOI: 10.7270/Q2P270KS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM50458548
PNG
(CHEMBL4218417)
Show SMILES CC(C)OCc1ccc2n(CCO)c3c4[nH]c5ccccc5c4c4CNC(=O)c4c3c2c1
Show InChI InChI=1S/C26H25N3O3/c1-14(2)32-13-15-7-8-20-17(11-15)22-23-18(12-27-26(23)31)21-16-5-3-4-6-19(16)28-24(21)25(22)29(20)9-10-30/h3-8,11,14,28,30H,9-10,12-13H2,1-2H3,(H,27,31)
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n/an/a 7n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged full length human MLK3 KD expressed in baculovirus using myelin basic protein as substrate preincubated for 15 m...

J Med Chem 61: 8078-8087 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00370
BindingDB Entry DOI: 10.7270/Q2G163G3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM50441570
PNG
(CHEMBL2436976 | US10485800, Example 17 | US9814704...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2[nH]cc(-c3cnc(N)nc3)c2c1
Show InChI InChI=1S/C20H19N5O3/c1-26-16-5-11(6-17(27-2)18(16)28-3)12-4-14-15(10-23-19(14)22-7-12)13-8-24-20(21)25-9-13/h4-10H,1-3H3,(H,22,23)(H2,21,24,25)
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n/an/a 9n/an/an/an/an/an/a



Califia Bio Inc.

Curated by ChEMBL


Assay Description
Inhibition of MLK3 (unknown origin) after 20 mins by scintillation counting analysis in presence of [33P]-ATP

J Med Chem 56: 8032-48 (2013)


Article DOI: 10.1021/jm401094t
BindingDB Entry DOI: 10.7270/Q2P270KS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM50108295
PNG
(CHEMBL288817 | Indolocarbazole analogue)
Show SMILES COCc1ccc2n3[C@H]4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccc(COC)cc5c5c6CNC(=O)c6c(c2c1)c3c45
Show InChI InChI=1S/C31H29N3O7/c1-30-31(37,29(36)40-4)11-22(41-30)33-20-7-5-15(13-38-2)9-17(20)24-25-19(12-32-28(25)35)23-18-10-16(14-39-3)6-8-21(18)34(30)27(23)26(24)33/h5-10,22,37H,11-14H2,1-4H3,(H,32,35)/t22?,30-,31-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Kyowa-Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mixed lineage kinase 3 (MLK3)

Bioorg Med Chem Lett 12: 147-50 (2001)


BindingDB Entry DOI: 10.7270/Q2571B94
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM50108296
PNG
(CHEMBL289772 | Indolocarbazole analogue)
Show SMILES COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccc(CO)cc3c3c4CNC(=O)c4c4c5cc(CO)ccc5n2c4c13
Show InChI InChI=1S/C29H25N3O7/c1-28-29(37,27(36)38-2)9-20(39-28)31-18-5-3-13(11-33)7-15(18)22-23-17(10-30-26(23)35)21-16-8-14(12-34)4-6-19(16)32(28)25(21)24(22)31/h3-8,20,33-34,37H,9-12H2,1-2H3,(H,30,35)/t20?,28-,29-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Kyowa-Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mixed lineage kinase 3 (MLK3)

Bioorg Med Chem Lett 12: 147-50 (2001)


BindingDB Entry DOI: 10.7270/Q2571B94
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM50108293
PNG
(CHEMBL277817 | Indolocarbazole analogue)
Show SMILES CCOCc1ccc2n3[C@H]4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccc(COCC)cc5c5c6CNC(=O)c6c(c2c1)c3c45
Show InChI InChI=1S/C33H33N3O7/c1-5-41-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-42-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)43-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24?,32-,33-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Kyowa-Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mixed lineage kinase 3 (MLK3)

Bioorg Med Chem Lett 12: 147-50 (2001)


BindingDB Entry DOI: 10.7270/Q2571B94
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM14186
PNG
(12,13-Dihydro-6H,14H-naphthyl[3,4-a]pyrrolo[3,4-c]...)
Show SMILES O=C1NC(=O)c2c1c-1c(CCc3ccccc-13)c1[nH]c3ccccc3c21
Show InChI InChI=1S/C22H14N2O2/c25-21-18-16-12-6-2-1-5-11(12)9-10-14(16)20-17(19(18)22(26)24-21)13-7-3-4-8-15(13)23-20/h1-8,23H,9-10H2,(H,24,25,26)
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n/an/a 12n/an/an/an/an/an/a



Cephalon



Assay Description
The MLK1, MLK2, and MLK3 assays were performed using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. IC50 values were calculate...

J Med Chem 50: 433-41 (2007)


Article DOI: 10.1021/jm051074u
BindingDB Entry DOI: 10.7270/Q2HT2MJX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM6760
PNG
((+)-K-252a | CHEMBL281948 | K-252a | methyl (15S,1...)
Show SMILES COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18?,26-,27-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Cephalon



Assay Description
The MLK1, MLK2, and MLK3 assays were performed using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. IC50 values were calculate...

J Med Chem 50: 433-41 (2007)


Article DOI: 10.1021/jm051074u
BindingDB Entry DOI: 10.7270/Q2HT2MJX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM50441567
PNG
(CHEMBL2436978 | US10485800, Example 181)
Show SMILES CN1CCN(Cc2ccc(cc2)-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)CC1
Show InChI InChI=1S/C27H27N5/c1-31-10-12-32(13-11-31)18-19-2-4-20(5-3-19)23-15-24-25(17-30-27(24)29-16-23)21-6-7-26-22(14-21)8-9-28-26/h2-9,14-17,28H,10-13,18H2,1H3,(H,29,30)
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n/an/a 14n/an/an/an/an/an/a



Califia Bio Inc.

Curated by ChEMBL


Assay Description
Inhibition of MLK3 (unknown origin) after 20 mins by scintillation counting analysis in presence of [33P]-ATP

J Med Chem 56: 8032-48 (2013)


Article DOI: 10.1021/jm401094t
BindingDB Entry DOI: 10.7270/Q2P270KS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM50441569
PNG
(CHEMBL2436981 | US10485800, Example 4 | US9814704,...)
Show SMILES Nc1ccc(cn1)-c1cnc2[nH]cc(-c3ccc4[nH]ccc4c3)c2c1
Show InChI InChI=1S/C20H15N5/c21-19-4-2-14(9-23-19)15-8-16-17(11-25-20(16)24-10-15)12-1-3-18-13(7-12)5-6-22-18/h1-11,22H,(H2,21,23)(H,24,25)
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n/an/a 19n/an/an/an/an/an/a



Califia Bio Inc.

Curated by ChEMBL


Assay Description
Inhibition of MLK3 (unknown origin) after 20 mins by scintillation counting analysis in presence of [33P]-ATP

J Med Chem 56: 8032-48 (2013)


Article DOI: 10.1021/jm401094t
BindingDB Entry DOI: 10.7270/Q2P270KS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM50058332
PNG
(CHEMBL299496 | methyl 10,23-di(ethylsulfanylmethyl...)
Show SMILES CCSCc1ccc2n3C4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccc(CSCC)cc5c5c6CNC(=O)c6c(c2c1)c3c45
Show InChI InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24?,32-,33-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



PAK Research Center

Curated by ChEMBL


Assay Description
Inhibition of flag-tagged MLK3 (unknown origin) expressed in human HeLa cells assessed as reduction in enzyme autophosphorylation incubated for 20 mi...

Eur J Med Chem 142: 229-243 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.043
BindingDB Entry DOI: 10.7270/Q21J9DG3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM50441566
PNG
(CHEMBL2436977 | US10485800, Example 179)
Show SMILES CN1CCN(Cc2ccc(cc2)-c2cnc3[nH]cc(-c4cnc5[nH]ccc5c4)c3c2)CC1
Show InChI InChI=1S/C26H26N6/c1-31-8-10-32(11-9-31)17-18-2-4-19(5-3-18)21-13-23-24(16-30-26(23)29-14-21)22-12-20-6-7-27-25(20)28-15-22/h2-7,12-16H,8-11,17H2,1H3,(H,27,28)(H,29,30)
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n/an/a 21n/an/an/an/an/an/a



Califia Bio Inc.

Curated by ChEMBL


Assay Description
Inhibition of MLK3 (unknown origin) after 20 mins by scintillation counting analysis in presence of [33P]-ATP

J Med Chem 56: 8032-48 (2013)


Article DOI: 10.1021/jm401094t
BindingDB Entry DOI: 10.7270/Q2P270KS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM50108299
PNG
(CHEMBL288229 | Indolocarbazole analogue)
Show SMILES CCSCc1ccc2n3c4c(c5CNC(=O)c5c5c6ccccc6n([C@H]6C[C@](O)(C(=O)OC)[C@]3(C)O6)c45)c2c1
Show InChI InChI=1S/C30H27N3O5S/c1-4-39-14-15-9-10-20-17(11-15)22-18-13-31-27(34)24(18)23-16-7-5-6-8-19(16)32-21-12-30(36,28(35)37-3)29(2,38-21)33(20)26(22)25(23)32/h5-11,21,36H,4,12-14H2,1-3H3,(H,31,34)/t21?,29-,30-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Kyowa-Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mixed lineage kinase 3 (MLK3)

Bioorg Med Chem Lett 12: 147-50 (2001)


BindingDB Entry DOI: 10.7270/Q2571B94
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM14174
PNG
(12,13-Dihydro-5H,6H,14H-naphthy[3,4-a]pyrrolo[3,4-...)
Show SMILES O=C1NCc2c1c1c([nH]c3ccccc13)c1CCc3ccccc3-c21
Show InChI InChI=1S/C22H16N2O/c25-22-20-16(11-23-22)18-13-6-2-1-5-12(13)9-10-15(18)21-19(20)14-7-3-4-8-17(14)24-21/h1-8,24H,9-11H2,(H,23,25)
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n/an/a 22n/an/an/an/an/an/a



Cephalon



Assay Description
The MLK1, MLK2, and MLK3 assays were performed using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. IC50 values were calculate...

J Med Chem 50: 433-41 (2007)


Article DOI: 10.1021/jm051074u
BindingDB Entry DOI: 10.7270/Q2HT2MJX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM24942
PNG
(CEP-1347 | CHEMBL290352 | methyl (15S,16R,18R)-10,...)
Show SMILES CCSCc1ccc2n3[C@H]4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccc(CSCC)cc5c5c6CNC(=O)c6c(c2c1)c3c45 |r|
Show InChI InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24-,32+,33+/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged full length human MLK3 KD expressed in baculovirus using myelin basic protein as substrate preincubated for 15 m...

J Med Chem 61: 8078-8087 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00370
BindingDB Entry DOI: 10.7270/Q2G163G3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM24942
PNG
(CEP-1347 | CHEMBL290352 | methyl (15S,16R,18R)-10,...)
Show SMILES CCSCc1ccc2n3[C@H]4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccc(CSCC)cc5c5c6CNC(=O)c6c(c2c1)c3c45 |r|
Show InChI InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24-,32+,33+/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Kyowa-Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mixed lineage kinase 3 (MLK3)

Bioorg Med Chem Lett 12: 147-50 (2001)


BindingDB Entry DOI: 10.7270/Q2571B94
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM14179
PNG
(3-thia-13,23-diazahexacyclo[14.7.0.0^{2,10}.0^{4,9...)
Show SMILES O=C1NCc2c1c1c3ccccc3sc1c1[nH]c3ccccc3c21
Show InChI InChI=1S/C20H12N2OS/c23-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)24-19/h1-8,22H,9H2,(H,21,23)
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n/an/a 26n/an/an/an/an/an/a



Cephalon



Assay Description
The MLK1, MLK2, and MLK3 assays were performed using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. IC50 values were calculate...

J Med Chem 50: 433-41 (2007)


Article DOI: 10.1021/jm051074u
BindingDB Entry DOI: 10.7270/Q2HT2MJX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM50108297
PNG
(CHEMBL288816 | Indolocarbazole analogue)
Show SMILES COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccc(CSC(C)C)cc3c3c4CNC(=O)c4c4c5cc(CSC(C)C)ccc5n2c4c13
Show InChI InChI=1S/C35H37N3O5S2/c1-17(2)44-15-19-7-9-24-21(11-19)28-29-23(14-36-32(29)39)27-22-12-20(16-45-18(3)4)8-10-25(22)38-31(27)30(28)37(24)26-13-35(41,33(40)42-6)34(38,5)43-26/h7-12,17-18,26,41H,13-16H2,1-6H3,(H,36,39)/t26?,34-,35-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Kyowa-Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mixed lineage kinase 3 (MLK3)

Bioorg Med Chem Lett 12: 147-50 (2001)


BindingDB Entry DOI: 10.7270/Q2571B94
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 39n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of MLK3 (unknown origin) by NanoBRET cellular target engagement assay

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113299
BindingDB Entry DOI: 10.7270/Q2KD22MP
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM14177
PNG
(3,13-diazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,...)
Show SMILES O=C1NCc2c1c-1c(Cc3ccccc-13)c1[nH]c3ccccc3c21
Show InChI InChI=1S/C21H14N2O/c24-21-19-15(10-22-21)18-13-7-3-4-8-16(13)23-20(18)14-9-11-5-1-2-6-12(11)17(14)19/h1-8,23H,9-10H2,(H,22,24)
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n/an/a 40n/an/an/an/an/an/a



Cephalon



Assay Description
The MLK1, MLK2, and MLK3 assays were performed using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. IC50 values were calculate...

J Med Chem 50: 433-41 (2007)


Article DOI: 10.1021/jm051074u
BindingDB Entry DOI: 10.7270/Q2HT2MJX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM50441573
PNG
(CHEMBL2436979 | US10485800, Example 40 | US9814704...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2[nH]c(=O)n(-c3ccc4[nH]ccc4c3)c2n1
Show InChI InChI=1S/C22H19N5O4/c1-29-17-9-13(10-18(30-2)19(17)31-3)16-11-24-20-21(25-16)27(22(28)26-20)14-4-5-15-12(8-14)6-7-23-15/h4-11,23H,1-3H3,(H,24,26,28)
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n/an/a 40n/an/an/an/an/an/a



Califia Bio Inc.

Curated by ChEMBL


Assay Description
Inhibition of MLK3 (unknown origin) after 20 mins by scintillation counting analysis in presence of [33P]-ATP

J Med Chem 56: 8032-48 (2013)


Article DOI: 10.1021/jm401094t
BindingDB Entry DOI: 10.7270/Q2P270KS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM50108291
PNG
(CHEMBL36891 | Indolocarbazole analogue)
Show SMILES CCSCc1ccc2n3[C@H]4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccccc5c5c6CNC(=O)c6c(c2c1)c3c45
Show InChI InChI=1S/C30H27N3O5S/c1-4-39-14-15-9-10-19-17(11-15)23-24-18(13-31-27(24)34)22-16-7-5-6-8-20(16)33-26(22)25(23)32(19)21-12-30(36,28(35)37-3)29(33,2)38-21/h5-11,21,36H,4,12-14H2,1-3H3,(H,31,34)/t21?,29-,30-/m0/s1
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n/an/a 44n/an/an/an/an/an/a



Kyowa-Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mixed lineage kinase 3 (MLK3)

Bioorg Med Chem Lett 12: 147-50 (2001)


BindingDB Entry DOI: 10.7270/Q2571B94
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM2581
PNG
(3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^...)
Show SMILES O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
Show InChI InChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)
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n/an/a 49n/an/an/an/an/an/a



Cephalon



Assay Description
The MLK1, MLK2, and MLK3 assays were performed using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. IC50 values were calculate...

J Med Chem 50: 433-41 (2007)


Article DOI: 10.1021/jm051074u
BindingDB Entry DOI: 10.7270/Q2HT2MJX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM50419254
PNG
(CHEMBL1835063)
Show SMILES N[C@H]1CCCN(C1)c1ncc(C(N)=O)c(Nc2cccc(c2)C(F)(F)F)n1 |r|
Show InChI InChI=1S/C17H19F3N6O/c18-17(19,20)10-3-1-5-12(7-10)24-15-13(14(22)27)8-23-16(25-15)26-6-2-4-11(21)9-26/h1,3,5,7-8,11H,2,4,6,9,21H2,(H2,22,27)(H,23,24,25)/t11-/m0/s1
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n/an/a 52n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human MLK3 using myelin basic protein as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay

J Med Chem 63: 6784-6801 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01803
BindingDB Entry DOI: 10.7270/Q2QF8XG3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM24947
PNG
(3-(2-hydroxyethyl)-20-methoxy-3,13-diazahexacyclo[...)
Show SMILES COc1ccc-2c(CCc3c-2c2C(=O)NCc2c2c4ccccc4n(CCO)c32)c1
Show InChI InChI=1S/C25H22N2O3/c1-30-15-7-9-16-14(12-15)6-8-18-21(16)23-19(13-26-25(23)29)22-17-4-2-3-5-20(17)27(10-11-28)24(18)22/h2-5,7,9,12,28H,6,8,10-11,13H2,1H3,(H,26,29)
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n/an/a 55n/an/an/an/a7.237



Cephalon



Assay Description
The MLK kinase assays were performed by using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. The inhibition curves were genera...

J Med Chem 51: 5680-9 (2008)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q2TH8K09
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM50108292
PNG
(CHEMBL37529 | Indolocarbazole analogue)
Show SMILES CCCSCc1ccc2n3[C@H]4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccc(CSCCC)cc5c5c6CNC(=O)c6c(c2c1)c3c45
Show InChI InChI=1S/C35H37N3O5S2/c1-5-11-44-17-19-7-9-24-21(13-19)28-29-23(16-36-32(29)39)27-22-14-20(18-45-12-6-2)8-10-25(22)38-31(27)30(28)37(24)26-15-35(41,33(40)42-4)34(38,3)43-26/h7-10,13-14,26,41H,5-6,11-12,15-18H2,1-4H3,(H,36,39)/t26?,34-,35-/m0/s1
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n/an/a 56n/an/an/an/an/an/a



Kyowa-Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mixed lineage kinase 3 (MLK3)

Bioorg Med Chem Lett 12: 147-50 (2001)


BindingDB Entry DOI: 10.7270/Q2571B94
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM14188
PNG
(3-thia-13,23-diazahexacyclo[14.7.0.0^{2,10}.0^{4,9...)
Show SMILES O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1sc3ccccc3c21
Show InChI InChI=1S/C20H10N2O2S/c23-19-15-13-9-5-1-3-7-11(9)21-17(13)18-14(16(15)20(24)22-19)10-6-2-4-8-12(10)25-18/h1-8,21H,(H,22,23,24)
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n/an/a 58n/an/an/an/an/an/a



Cephalon



Assay Description
The MLK1, MLK2, and MLK3 assays were performed using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. IC50 values were calculate...

J Med Chem 50: 433-41 (2007)


Article DOI: 10.1021/jm051074u
BindingDB Entry DOI: 10.7270/Q2HT2MJX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM24942
PNG
(CEP-1347 | CHEMBL290352 | methyl (15S,16R,18R)-10,...)
Show SMILES CCSCc1ccc2n3[C@H]4C[C@](O)(C(=O)OC)[C@](C)(O4)n4c5ccc(CSCC)cc5c5c6CNC(=O)c6c(c2c1)c3c45 |r|
Show InChI InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24-,32+,33+/m1/s1
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n/an/a 64n/an/an/an/a7.237



Cephalon



Assay Description
The MLK kinase assays were performed by using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. The inhibition curves were genera...

J Med Chem 51: 5680-9 (2008)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q2TH8K09
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM24949
PNG
(3-(2-hydroxyethyl)-20-(propan-2-yloxy)-3,13-diazah...)
Show SMILES CC(C)Oc1ccc-2c(CCc3c-2c2C(=O)NCc2c2c4ccccc4n(CCO)c32)c1
Show InChI InChI=1S/C27H26N2O3/c1-15(2)32-17-8-10-18-16(13-17)7-9-20-23(18)25-21(14-28-27(25)31)24-19-5-3-4-6-22(19)29(11-12-30)26(20)24/h3-6,8,10,13,15,30H,7,9,11-12,14H2,1-2H3,(H,28,31)
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n/an/a 65n/an/an/an/a7.237



Cephalon



Assay Description
The MLK kinase assays were performed by using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. The inhibition curves were genera...

J Med Chem 51: 5680-9 (2008)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q2TH8K09
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM50441568
PNG
(CHEMBL2436983 | US10485800, Example 9 | US9814704,...)
Show SMILES Nc1ncc(cn1)-c1cnc2[nH]cc(-c3ccc4[nH]ccc4c3)c2c1
Show InChI InChI=1S/C19H14N6/c20-19-24-8-14(9-25-19)13-6-15-16(10-23-18(15)22-7-13)11-1-2-17-12(5-11)3-4-21-17/h1-10,21H,(H,22,23)(H2,20,24,25)
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n/an/a 78n/an/an/an/an/an/a



Califia Bio Inc.

Curated by ChEMBL


Assay Description
Inhibition of MLK3 (unknown origin) after 20 mins by scintillation counting analysis in presence of [33P]-ATP

J Med Chem 56: 8032-48 (2013)


Article DOI: 10.1021/jm401094t
BindingDB Entry DOI: 10.7270/Q2P270KS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM24948
PNG
(3-(3-hydroxypropyl)-20-methoxy-3,13-diazahexacyclo...)
Show SMILES COc1ccc-2c(CCc3c-2c2C(=O)NCc2c2c4ccccc4n(CCCO)c32)c1
Show InChI InChI=1S/C26H24N2O3/c1-31-16-8-10-17-15(13-16)7-9-19-22(17)24-20(14-27-26(24)30)23-18-5-2-3-6-21(18)28(25(19)23)11-4-12-29/h2-3,5-6,8,10,13,29H,4,7,9,11-12,14H2,1H3,(H,27,30)
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n/an/a 87n/an/an/an/a7.237



Cephalon



Assay Description
The MLK kinase assays were performed by using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. The inhibition curves were genera...

J Med Chem 51: 5680-9 (2008)


Article DOI: 10.1021/jm8005838
BindingDB Entry DOI: 10.7270/Q2TH8K09
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM14173
PNG
(3,13-diazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,...)
Show SMILES O=C1NCc2c-3c(Cc4ccccc-34)c3[nH]c4ccccc4c3c12
Show InChI InChI=1S/C21H14N2O/c24-21-19-15(10-22-21)17-12-6-2-1-5-11(12)9-14(17)20-18(19)13-7-3-4-8-16(13)23-20/h1-8,23H,9-10H2,(H,22,24)
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n/an/a 87n/an/an/an/an/an/a



Cephalon



Assay Description
The MLK1, MLK2, and MLK3 assays were performed using the Millipore multiscreen trichloroacetic acid (TCA) in-plate format. IC50 values were calculate...

J Med Chem 50: 433-41 (2007)


Article DOI: 10.1021/jm051074u
BindingDB Entry DOI: 10.7270/Q2HT2MJX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM50108294
PNG
(CHEMBL288818 | Indolocarbazole analogue)
Show SMILES COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccc(CSCC=C)cc3c3c4CNC(=O)c4c4c5cc(CSCC=C)ccc5n2c4c13
Show InChI InChI=1S/C35H33N3O5S2/c1-5-11-44-17-19-7-9-24-21(13-19)28-29-23(16-36-32(29)39)27-22-14-20(18-45-12-6-2)8-10-25(22)38-31(27)30(28)37(24)26-15-35(41,33(40)42-4)34(38,3)43-26/h5-10,13-14,26,41H,1-2,11-12,15-18H2,3-4H3,(H,36,39)/t26?,34-,35-/m0/s1
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n/an/a 94n/an/an/an/an/an/a



Kyowa-Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of Mixed lineage kinase 3 (MLK3)

Bioorg Med Chem Lett 12: 147-50 (2001)


BindingDB Entry DOI: 10.7270/Q2571B94
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM420242
PNG
(US10485800, Cmpd ID Preparation of 5-(4-((1H-imida...)
Show SMILES C(c1ccc(cc1)-c1cnc2[nH]cc(-c3ccc4[nH]ccc4c3)c2c1)n1ccnc1
Show InChI InChI=1S/C25H19N5/c1-3-18(4-2-17(1)15-30-10-9-26-16-30)21-12-22-23(14-29-25(22)28-13-21)19-5-6-24-20(11-19)7-8-27-24/h1-14,16,27H,15H2,(H,28,29)
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n/an/a<100n/an/an/an/an/an/a



The University of Rochester; Board of Regents of the University of Nebraska

US Patent


Assay Description
200 ng (130 nM) MLK3 (Dundee, DU8313) was incubated with 1 μM inactive MKK7b (Dundee, DU703) in the presence of 2 μM cold ATP (Km) and 0.5 ...

US Patent US10485800 (2019)


BindingDB Entry DOI: 10.7270/Q22B91DW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM420243
PNG
(US10485800, Cmpd ID FW | US10485800, Example 177)
Show SMILES CN1CCN(Cc2ccc(cc2)-c2cnc3[nH]cc(-c4ccc5nccc(O)c5c4)c3c2)CC1
Show InChI InChI=1S/C28H27N5O/c1-32-10-12-33(13-11-32)18-19-2-4-20(5-3-19)22-15-23-25(17-31-28(23)30-16-22)21-6-7-26-24(14-21)27(34)8-9-29-26/h2-9,14-17H,10-13,18H2,1H3,(H,29,34)(H,30,31)
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n/an/a<100n/an/an/an/an/an/a



The University of Rochester; Board of Regents of the University of Nebraska

US Patent


Assay Description
200 ng (130 nM) MLK3 (Dundee, DU8313) was incubated with 1 μM inactive MKK7b (Dundee, DU703) in the presence of 2 μM cold ATP (Km) and 0.5 ...

US Patent US10485800 (2019)


BindingDB Entry DOI: 10.7270/Q22B91DW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM50441566
PNG
(CHEMBL2436977 | US10485800, Example 179)
Show SMILES CN1CCN(Cc2ccc(cc2)-c2cnc3[nH]cc(-c4cnc5[nH]ccc5c4)c3c2)CC1
Show InChI InChI=1S/C26H26N6/c1-31-8-10-32(11-9-31)17-18-2-4-19(5-3-18)21-13-23-24(16-30-26(23)29-14-21)22-12-20-6-7-27-25(20)28-15-22/h2-7,12-16H,8-11,17H2,1H3,(H,27,28)(H,29,30)
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n/an/a<100n/an/an/an/an/an/a



The University of Rochester; Board of Regents of the University of Nebraska

US Patent


Assay Description
200 ng (130 nM) MLK3 (Dundee, DU8313) was incubated with 1 μM inactive MKK7b (Dundee, DU703) in the presence of 2 μM cold ATP (Km) and 0.5 ...

US Patent US10485800 (2019)


BindingDB Entry DOI: 10.7270/Q22B91DW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM420245
PNG
(US10485800, Cmpd ID FZ | US10485800, Example 180)
Show SMILES CN1CCN(Cc2ccc(cc2)-c2cnc3[nH]cc(-c4ccc5ncccc5c4)c3c2)CC1
Show InChI InChI=1S/C28H27N5/c1-32-11-13-33(14-12-32)19-20-4-6-21(7-5-20)24-16-25-26(18-31-28(25)30-17-24)22-8-9-27-23(15-22)3-2-10-29-27/h2-10,15-18H,11-14,19H2,1H3,(H,30,31)
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n/an/a<100n/an/an/an/an/an/a



The University of Rochester; Board of Regents of the University of Nebraska

US Patent


Assay Description
200 ng (130 nM) MLK3 (Dundee, DU8313) was incubated with 1 μM inactive MKK7b (Dundee, DU703) in the presence of 2 μM cold ATP (Km) and 0.5 ...

US Patent US10485800 (2019)


BindingDB Entry DOI: 10.7270/Q22B91DW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM50441567
PNG
(CHEMBL2436978 | US10485800, Example 181)
Show SMILES CN1CCN(Cc2ccc(cc2)-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)CC1
Show InChI InChI=1S/C27H27N5/c1-31-10-12-32(13-11-31)18-19-2-4-20(5-3-19)23-15-24-25(17-30-27(24)29-16-23)21-6-7-26-22(14-21)8-9-28-26/h2-9,14-17,28H,10-13,18H2,1H3,(H,29,30)
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n/an/a<100n/an/an/an/an/an/a



The University of Rochester; Board of Regents of the University of Nebraska

US Patent


Assay Description
200 ng (130 nM) MLK3 (Dundee, DU8313) was incubated with 1 μM inactive MKK7b (Dundee, DU703) in the presence of 2 μM cold ATP (Km) and 0.5 ...

US Patent US10485800 (2019)


BindingDB Entry DOI: 10.7270/Q22B91DW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM464084
PNG
(US10787436, Compound I-20)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(cc1)C(=O)Nc1cc(Nc2ncc(C)c(n2)-c2c[nH]c3ccccc23)c(Cl)cc1C
Show InChI InChI=1S/C33H32ClN7O2/c1-20-16-26(34)29(39-33-36-18-21(2)31(40-33)25-19-35-27-9-6-5-8-24(25)27)17-28(20)38-32(43)22-11-13-23(14-12-22)37-30(42)10-7-15-41(3)4/h5-14,16-19,35H,15H2,1-4H3,(H,37,42)(H,38,43)(H,36,39,40)/b10-7+
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n/an/a<100n/an/an/an/an/an/a



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
In vitro kinase assays with immunoprecipitated proteins (or recombinant CAK complexes) were performed as follows. Kinase reactions were performed in ...

US Patent US10787436 (2020)


BindingDB Entry DOI: 10.7270/Q20G3P6J
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM50110178
PNG
(CHEMBL3603847 | US10787436, Compound I-23)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(cc1)C(=O)Nc1cccc(Nc2ncc(Cl)c(n2)-c2c[nH]c3ccccc23)c1
Show InChI InChI=1S/C31H28ClN7O2/c1-39(2)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27/h3-15,17-19,33H,16H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b11-6+
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n/an/a<100n/an/an/an/an/an/a



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
In vitro kinase assays with immunoprecipitated proteins (or recombinant CAK complexes) were performed as follows. Kinase reactions were performed in ...

US Patent US10787436 (2020)


BindingDB Entry DOI: 10.7270/Q20G3P6J
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM464110
PNG
(US10787436, Compound I-53)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(cc1)C(=O)Nc1cccc(Nc2ncc(C#N)c(n2)-c2c[nH]c3ccccc23)c1
Show InChI InChI=1S/C32H28N8O2/c1-40(2)16-6-11-29(41)36-23-14-12-21(13-15-23)31(42)37-24-7-5-8-25(17-24)38-32-35-19-22(18-33)30(39-32)27-20-34-28-10-4-3-9-26(27)28/h3-15,17,19-20,34H,16H2,1-2H3,(H,36,41)(H,37,42)(H,35,38,39)/b11-6+
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n/an/a<100n/an/an/an/an/an/a



Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
In vitro kinase assays with immunoprecipitated proteins (or recombinant CAK complexes) were performed as follows. Kinase reactions were performed in ...

US Patent US10787436 (2020)


BindingDB Entry DOI: 10.7270/Q20G3P6J
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM354730
PNG
(Preparation of 3-(1H-indol-5-yl)-5-(2-(4-methylpip...)
Show SMILES CN1CCN(CC1)c1cc(ccn1)-c1cnc2[nH]cc(-c3ccc4[nH]ccc4c3)c2c1
Show InChI InChI=1S/C25H24N6/c1-30-8-10-31(11-9-30)24-14-17(4-7-27-24)20-13-21-22(16-29-25(21)28-15-20)18-2-3-23-19(12-18)5-6-26-23/h2-7,12-16,26H,8-11H2,1H3,(H,28,29)
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n/an/a<100n/an/an/an/an/an/a



The University of Rochester; Board of Regents of the University of Nebraska

US Patent


Assay Description
200 ng (130 nM) MLK3 (Dundee, DU8313) was incubated with 1 μM inactive MKK7b (Dundee, DU703) in the presence of 2 μM cold ATP (Km) and 0.5 ...

US Patent US10485800 (2019)


BindingDB Entry DOI: 10.7270/Q22B91DW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM354731
PNG
(Preparation of 4-(3-(1H-indol-5-yl)-1H-pyrrolo[2,3...)
Show SMILES Nc1ccc(cc1)-c1cnc2[nH]cc(-c3ccc4[nH]ccc4c3)c2c1
Show InChI InChI=1S/C21H16N4/c22-17-4-1-13(2-5-17)16-10-18-19(12-25-21(18)24-11-16)14-3-6-20-15(9-14)7-8-23-20/h1-12,23H,22H2,(H,24,25)
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n/an/a<100n/an/an/an/an/an/a



The University of Rochester; Board of Regents of the University of Nebraska

US Patent


Assay Description
200 ng (130 nM) MLK3 (Dundee, DU8313) was incubated with 1 μM inactive MKK7b (Dundee, DU703) in the presence of 2 μM cold ATP (Km) and 0.5 ...

US Patent US10485800 (2019)


BindingDB Entry DOI: 10.7270/Q22B91DW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM50441568
PNG
(CHEMBL2436983 | US10485800, Example 9 | US9814704,...)
Show SMILES Nc1ncc(cn1)-c1cnc2[nH]cc(-c3ccc4[nH]ccc4c3)c2c1
Show InChI InChI=1S/C19H14N6/c20-19-24-8-14(9-25-19)13-6-15-16(10-23-18(15)22-7-13)11-1-2-17-12(5-11)3-4-21-17/h1-10,21H,(H,22,23)(H2,20,24,25)
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n/an/a<100n/an/an/an/an/an/a



The University of Rochester; Board of Regents of the University of Nebraska

US Patent


Assay Description
200 ng (130 nM) MLK3 (Dundee, DU8313) was incubated with 1 μM inactive MKK7b (Dundee, DU703) in the presence of 2 μM cold ATP (Km) and 0.5 ...

US Patent US10485800 (2019)


BindingDB Entry DOI: 10.7270/Q22B91DW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM354734
PNG
(Preparation of N-(4-(3-(1H-indol-5-yl)-1H-pyrrolo[...)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1cnc2[nH]cc(-c3ccc4[nH]ccc4c3)c2c1
Show InChI InChI=1S/C22H18N4O2S/c1-29(27,28)26-18-5-2-14(3-6-18)17-11-19-20(13-25-22(19)24-12-17)15-4-7-21-16(10-15)8-9-23-21/h2-13,23,26H,1H3,(H,24,25)
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The University of Rochester; Board of Regents of the University of Nebraska

US Patent


Assay Description
200 ng (130 nM) MLK3 (Dundee, DU8313) was incubated with 1 μM inactive MKK7b (Dundee, DU703) in the presence of 2 μM cold ATP (Km) and 0.5 ...

US Patent US10485800 (2019)


BindingDB Entry DOI: 10.7270/Q22B91DW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 11


(Homo sapiens (Human))		BDBM354738
PNG
(Preparation of 4-(5-(3,4,5-trimethoxyphenyl)-1H-py...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2[nH]cc(-c3ccc(N)cc3)c2c1
Show InChI InChI=1S/C22H21N3O3/c1-26-19-9-14(10-20(27-2)21(19)28-3)15-8-17-18(12-25-22(17)24-11-15)13-4-6-16(23)7-5-13/h4-12H,23H2,1-3H3,(H,24,25)
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The University of Rochester; Board of Regents of the University of Nebraska

US Patent


Assay Description
200 ng (130 nM) MLK3 (Dundee, DU8313) was incubated with 1 μM inactive MKK7b (Dundee, DU703) in the presence of 2 μM cold ATP (Km) and 0.5 ...

US Patent US10485800 (2019)


BindingDB Entry DOI: 10.7270/Q22B91DW
More data for this
Ligand-Target Pair
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