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Compile Data Set for Download or QSAR

Found 36 hits of kd for UniProtKB: P47811   
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 14


(Mus musculus (mouse))
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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Article
PubMed
n/an/an/a 0.0460n/an/an/a7.025



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14862
PNG
(1-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(2...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCn2ccnc2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C30H32N6O2/c1-21-9-11-22(12-10-21)36-28(19-27(34-36)30(2,3)4)33-29(37)32-25-13-14-26(24-8-6-5-7-23(24)25)38-18-17-35-16-15-31-20-35/h5-16,19-20H,17-18H2,1-4H3,(H2,32,33,37)
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n/an/an/a 0.0740n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14858
PNG
(1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-{4-[2...)
Show SMILES C[C@H]1CN(CCOc2ccc(NC(=O)Nc3cc(nn3-c3ccc(C)cc3)C(C)(C)C)c3ccccc23)C[C@H](C)O1 |r|
Show InChI InChI=1S/C33H41N5O3/c1-22-11-13-25(14-12-22)38-31(19-30(36-38)33(4,5)6)35-32(39)34-28-15-16-29(27-10-8-7-9-26(27)28)40-18-17-37-20-23(2)41-24(3)21-37/h7-16,19,23-24H,17-18,20-21H2,1-6H3,(H2,34,35,39)/t23-,24-/m0/s1
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n/an/an/a 0.0960n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14840
PNG
(1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(2...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCc2ccncc2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C32H33N5O2/c1-22-9-11-24(12-10-22)37-30(21-29(36-37)32(2,3)4)35-31(38)34-27-13-14-28(26-8-6-5-7-25(26)27)39-20-17-23-15-18-33-19-16-23/h5-16,18-19,21H,17,20H2,1-4H3,(H2,34,35,38)
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n/an/an/a 0.100n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14849
PNG
(1-[2-(4-Aminophenyl)-5-tert-butyl-2H-pyrazol-3-yl]...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(n1)-c1ccc(N)cc1
Show InChI InChI=1S/C30H36N6O3/c1-30(2,3)27-20-28(36(34-27)22-10-8-21(31)9-11-22)33-29(37)32-25-12-13-26(24-7-5-4-6-23(24)25)39-19-16-35-14-17-38-18-15-35/h4-13,20H,14-19,31H2,1-3H3,(H2,32,33,37)
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n/an/an/a 0.160n/an/an/a7.025



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14844
PNG
(1-[5-tert-Butyl-2-(6-methyl-pyridin-3-yl)-2H-pyraz...)
Show SMILES Cc1ccc(cn1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C30H36N6O3/c1-21-9-10-22(20-31-21)36-28(19-27(34-36)30(2,3)4)33-29(37)32-25-11-12-26(24-8-6-5-7-23(24)25)39-18-15-35-13-16-38-17-14-35/h5-12,19-20H,13-18H2,1-4H3,(H2,32,33,37)
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n/an/an/a 0.180n/an/an/a7.025



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14839
PNG
(1-(5-tert-Butyl-2-phenyl-2H-pyrazol-3-yl)-3-[4-(2-...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(n1)-c1ccccc1
Show InChI InChI=1S/C30H35N5O3/c1-30(2,3)27-21-28(35(33-27)22-9-5-4-6-10-22)32-29(36)31-25-13-14-26(24-12-8-7-11-23(24)25)38-20-17-34-15-18-37-19-16-34/h4-14,21H,15-20H2,1-3H3,(H2,31,32,36)
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n/an/an/a 0.230n/an/an/a7.025



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14847
PNG
(1-[2-(3-Aminophenyl)-5-tert-butyl-2H-pyrazol-3-yl]...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C30H36N6O3/c1-30(2,3)27-20-28(36(34-27)22-8-6-7-21(31)19-22)33-29(37)32-25-11-12-26(24-10-5-4-9-23(24)25)39-18-15-35-13-16-38-17-14-35/h4-12,19-20H,13-18,31H2,1-3H3,(H2,32,33,37)
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n/an/an/a 0.230n/an/an/a7.025



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14853
PNG
(1-[5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl]-3-[4-(2...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCS(=O)CC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3S/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-18-15-35-16-19-40(38)20-17-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/an/a 0.400n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14860
PNG
(1-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(2...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCc2cccnc2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C32H33N5O2/c1-22-11-13-24(14-12-22)37-30(20-29(36-37)32(2,3)4)35-31(38)34-27-15-16-28(26-10-6-5-9-25(26)27)39-19-17-23-8-7-18-33-21-23/h5-16,18,20-21H,17,19H2,1-4H3,(H2,34,35,38)
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n/an/an/a 0.520n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14851
PNG
(1-[5-tert-Butyl-2-(6-methoxypyridin-3-yl)-2H-pyraz...)
Show SMILES COc1ccc(cn1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C30H36N6O4/c1-30(2,3)26-19-27(36(34-26)21-9-12-28(38-4)31-20-21)33-29(37)32-24-10-11-25(23-8-6-5-7-22(23)24)40-18-15-35-13-16-39-17-14-35/h5-12,19-20H,13-18H2,1-4H3,(H2,32,33,37)
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n/an/an/a 0.870n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14857
PNG
(1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-{4-[2...)
Show SMILES C[C@H]1CN(CCOc2ccc(NC(=O)Nc3cc(nn3-c3ccc(C)cc3)C(C)(C)C)c3ccccc23)C[C@@H](C)O1 |r|
Show InChI InChI=1S/C33H41N5O3/c1-22-11-13-25(14-12-22)38-31(19-30(36-38)33(4,5)6)35-32(39)34-28-15-16-29(27-10-8-7-9-26(27)28)40-18-17-37-20-23(2)41-24(3)21-37/h7-16,19,23-24H,17-18,20-21H2,1-6H3,(H2,34,35,39)/t23-,24+
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n/an/an/a 1.5n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14843
PNG
(1-[5-(1-Methylcyclohexyl)-2-phenyl-2H-pyrazol-3-yl...)
Show SMILES CC1(CCCCC1)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(n1)-c1ccccc1
Show InChI InChI=1S/C33H39N5O3/c1-33(16-8-3-9-17-33)30-24-31(38(36-30)25-10-4-2-5-11-25)35-32(39)34-28-14-15-29(27-13-7-6-12-26(27)28)41-23-20-37-18-21-40-22-19-37/h2,4-7,10-15,24H,3,8-9,16-23H2,1H3,(H2,34,35,39)
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n/an/an/a 1.90n/an/an/a7.025



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14838
PNG
(1-(5-iso-Propyl-2-phenyl-2H-pyrazol-3-yl)-3-[4-(2-...)
Show SMILES CC(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(n1)-c1ccccc1
Show InChI InChI=1S/C29H33N5O3/c1-21(2)26-20-28(34(32-26)22-8-4-3-5-9-22)31-29(35)30-25-12-13-27(24-11-7-6-10-23(24)25)37-19-16-33-14-17-36-18-15-33/h3-13,20-21H,14-19H2,1-2H3,(H2,30,31,35)
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n/an/an/a 3.40n/an/an/a7.025



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14861
PNG
(1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-{4-[2...)
Show SMILES COc1ccc(CCOc2ccc(NC(=O)Nc3cc(nn3-c3ccc(C)cc3)C(C)(C)C)c3ccccc23)cc1OC
Show InChI InChI=1S/C35H38N4O4/c1-23-11-14-25(15-12-23)39-33(22-32(38-39)35(2,3)4)37-34(40)36-28-16-18-29(27-10-8-7-9-26(27)28)43-20-19-24-13-17-30(41-5)31(21-24)42-6/h7-18,21-22H,19-20H2,1-6H3,(H2,36,37,40)
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n/an/an/a 3.5n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14859
PNG
(1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(2...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCSCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O2S/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)38-18-15-35-16-19-39-20-17-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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n/an/an/a 5.90n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14838
PNG
(1-(5-iso-Propyl-2-phenyl-2H-pyrazol-3-yl)-3-[4-(2-...)
Show SMILES CC(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(n1)-c1ccccc1
Show InChI InChI=1S/C29H33N5O3/c1-21(2)26-20-28(34(32-26)22-8-4-3-5-9-22)31-29(35)30-25-12-13-27(24-11-7-6-10-23(24)25)37-19-16-33-14-17-36-18-15-33/h3-13,20-21H,14-19H2,1-2H3,(H2,30,31,35)
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PubMed
n/an/an/a 6n/an/an/a7.023



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The exchange curve assays were run as two half-reactions using an SLM Aminco Bowman Series 2 model SQ-340 fluorescence detector. In the first half re...


J Med Chem 46: 4669-75 (2003)


Article DOI: 10.1021/jm030120s
BindingDB Entry DOI: 10.7270/Q2833Q8J
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14848
PNG
(BIRB-796 Analog 39 | N-(3-{3-tert-butyl-5-[({4-[2-...)
Show SMILES CC(=O)Nc1cccc(c1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C32H38N6O4/c1-22(39)33-23-8-7-9-24(20-23)38-30(21-29(36-38)32(2,3)4)35-31(40)34-27-12-13-28(26-11-6-5-10-25(26)27)42-19-16-37-14-17-41-18-15-37/h5-13,20-21H,14-19H2,1-4H3,(H,33,39)(H2,34,35,40)
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n/an/an/a 9.90n/an/an/a7.025



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14837
PNG
(3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1cccc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C25H26N4O/c1-17-12-14-19(15-13-17)29-23(16-22(28-29)25(2,3)4)27-24(30)26-21-11-7-9-18-8-5-6-10-20(18)21/h5-16H,1-4H3,(H2,26,27,30)
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n/an/an/a 11n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14856
PNG
(1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(2...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCNCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H38N6O2/c1-22-9-11-23(12-10-22)37-29(21-28(35-37)31(2,3)4)34-30(38)33-26-13-14-27(25-8-6-5-7-24(25)26)39-20-19-36-17-15-32-16-18-36/h5-14,21,32H,15-20H2,1-4H3,(H2,33,34,38)
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n/an/an/a 12n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14855
PNG
(1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(2...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCCCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C32H39N5O2/c1-23-12-14-24(15-13-23)37-30(22-29(35-37)32(2,3)4)34-31(38)33-27-16-17-28(26-11-7-6-10-25(26)27)39-21-20-36-18-8-5-9-19-36/h6-7,10-17,22H,5,8-9,18-21H2,1-4H3,(H2,33,34,38)
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n/an/an/a 14n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM13336
PNG
(4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/an/a 20n/an/an/a7.025



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14846
PNG
(1-(3-tert-butyl-1-cyclohexyl-1H-pyrazol-5-yl)-3-[4...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(n1)C1CCCCC1
Show InChI InChI=1S/C30H41N5O3/c1-30(2,3)27-21-28(35(33-27)22-9-5-4-6-10-22)32-29(36)31-25-13-14-26(24-12-8-7-11-23(24)25)38-20-17-34-15-18-37-19-16-34/h7-8,11-14,21-22H,4-6,9-10,15-20H2,1-3H3,(H2,31,32,36)
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n/an/an/a 23n/an/an/a7.025



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14835
PNG
(1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-[4-(2-...)
Show SMILES Cn1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C25H33N5O3/c1-25(2,3)22-17-23(29(4)28-22)27-24(31)26-20-9-10-21(19-8-6-5-7-18(19)20)33-16-13-30-11-14-32-15-12-30/h5-10,17H,11-16H2,1-4H3,(H2,26,27,31)
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n/an/an/a 26n/an/an/a7.025



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14834
PNG
(1-[5-(2-Hydroxy-1,1-dimethylethyl)-2-p-tolyl-2H-py...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)CO
Show InChI InChI=1S/C31H37N5O4/c1-22-8-10-23(11-9-22)36-29(20-28(34-36)31(2,3)21-37)33-30(38)32-26-12-13-27(25-7-5-4-6-24(25)26)40-19-16-35-14-17-39-18-15-35/h4-13,20,37H,14-19,21H2,1-3H3,(H2,32,33,38)
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n/an/an/a 56n/an/an/a7.025



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14845
PNG
(1-(2-Benzyl-5-tert-butyl-2H-pyrazol-3-yl)-3-[4-(2-...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(Cc2ccccc2)n1
Show InChI InChI=1S/C31H37N5O3/c1-31(2,3)28-21-29(36(34-28)22-23-9-5-4-6-10-23)33-30(37)32-26-13-14-27(25-12-8-7-11-24(25)26)39-20-17-35-15-18-38-19-16-35/h4-14,21H,15-20,22H2,1-3H3,(H2,32,33,37)
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n/an/an/a 64n/an/an/a7.025



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14850
PNG
(BIRB-796 Analog 41 | N-(4-{3-tert-butyl-5-[({4-[2-...)
Show SMILES CC(=O)Nc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C32H38N6O4/c1-22(39)33-23-9-11-24(12-10-23)38-30(21-29(36-38)32(2,3)4)35-31(40)34-27-13-14-28(26-8-6-5-7-25(26)27)42-20-17-37-15-18-41-19-16-37/h5-14,21H,15-20H2,1-4H3,(H,33,39)(H2,34,35,40)
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n/an/an/a 64n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM14842
PNG
(1-[4-(2-Morpholin-4-yl-ethoxy)-naphthalen-1-yl]-3-...)
Show SMILES O=C(Nc1ccnn1-c1ccccc1)Nc1ccc(OCCN2CCOCC2)c2ccccc12
Show InChI InChI=1S/C26H27N5O3/c32-26(29-25-12-13-27-31(25)20-6-2-1-3-7-20)28-23-10-11-24(22-9-5-4-8-21(22)23)34-19-16-30-14-17-33-18-15-30/h1-13H,14-19H2,(H2,28,29,32)
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n/an/an/a 2.40E+3n/an/an/a7.025



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
UV thermal melt experiments were carried out in a quartz cuvette loaded with sample containing enzyme and each test compound using a spectrophotomete...


J Med Chem 46: 4676-86 (2003)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q24F1P00
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM176677
PNG
(US9115122, SF-2-062)
Show SMILES CCOc1ccc(\C=C2/SC(=S)N(CCNCc3ccc(cc3)C(O)=O)C2=O)cc1
Show InChI InChI=1S/C22H22N2O4S2/c1-2-28-18-9-5-15(6-10-18)13-19-20(25)24(22(29)30-19)12-11-23-14-16-3-7-17(8-4-16)21(26)27/h3-10,13,23H,2,11-12,14H2,1H3,(H,26,27)/b19-13-
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US Patent
n/an/an/a 4.20E+3n/an/an/an/an/a



UNIVERSITY OF MARYLAND, BALTIMORE

US Patent


Assay Description
CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS ...


US Patent US9115122 (2015)


BindingDB Entry DOI: 10.7270/Q2ZW1JP7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM176674
PNG
(US9115122, 76.3)
Show SMILES NCCN1C(=S)S\C(=C/c2ccc3OCOc3c2)C1=O
Show InChI InChI=1S/C13H12N2O3S2/c14-3-4-15-12(16)11(20-13(15)19)6-8-1-2-9-10(5-8)18-7-17-9/h1-2,5-6H,3-4,7,14H2/b11-6-
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n/an/an/a 4.50E+3n/an/an/an/an/a



UNIVERSITY OF MARYLAND, BALTIMORE

US Patent


Assay Description
CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS ...


US Patent US9115122 (2015)


BindingDB Entry DOI: 10.7270/Q2ZW1JP7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM176672
PNG
(US9115122, 76)
Show SMILES CCOc1ccc(\C=C2/SC(=S)N(CCN)C2=O)cc1
Show InChI InChI=1S/C14H16N2O2S2/c1-2-18-11-5-3-10(4-6-11)9-12-13(17)16(8-7-15)14(19)20-12/h3-6,9H,2,7-8,15H2,1H3/b12-9-
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n/an/an/a 7.00E+3n/an/an/an/an/a



UNIVERSITY OF MARYLAND, BALTIMORE

US Patent


Assay Description
CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS ...


US Patent US9115122 (2015)


BindingDB Entry DOI: 10.7270/Q2ZW1JP7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM176679
PNG
(US9115122, SS-1-019)
Show SMILES CCOc1ccc(\C=C2/SC(=S)N(CCNc3nc(C)nc(Cl)n3)C2=O)cc1
Show InChI InChI=1S/C18H18ClN5O2S2/c1-3-26-13-6-4-12(5-7-13)10-14-15(25)24(18(27)28-14)9-8-20-17-22-11(2)21-16(19)23-17/h4-7,10H,3,8-9H2,1-2H3,(H,20,21,22,23)/b14-10-
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n/an/an/a 8.30E+3n/an/an/an/an/a



UNIVERSITY OF MARYLAND, BALTIMORE

US Patent


Assay Description
CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS ...


US Patent US9115122 (2015)


BindingDB Entry DOI: 10.7270/Q2ZW1JP7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM176678
PNG
(US9115122, SF-2-054)
Show SMILES CCOc1ccc(\C=C2/SC(=S)N(CCNc3nc(Cl)nc(Cl)n3)C2=O)cc1
Show InChI InChI=1S/C17H15Cl2N5O2S2/c1-2-26-11-5-3-10(4-6-11)9-12-13(25)24(17(27)28-12)8-7-20-16-22-14(18)21-15(19)23-16/h3-6,9H,2,7-8H2,1H3,(H,20,21,22,23)/b12-9-
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n/an/an/a 1.20E+4n/an/an/an/an/a



UNIVERSITY OF MARYLAND, BALTIMORE

US Patent


Assay Description
CADD and biological testing to identify compounds that interact with novel ERK substrate docking sites. The known ERK2 docking sites include the DRS ...


US Patent US9115122 (2015)


BindingDB Entry DOI: 10.7270/Q2ZW1JP7
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM50541795
PNG
(CHEMBL4634665)
Show SMILES NC1(CNC(=O)C[C@@H](NS(=O)(=O)c2ccc(nc2)N2C(=O)CCC2=O)c2ccccc2)C2CC3CC(C2)CC1C3 |r,wU:7.6,TLB:39:38:36:32.33.34,0:1:32.33.39:37.35.36,THB:2:1:36:32.33.34,39:33:1.38.37:36,34:33:1:37.35.36,34:35:1:32.33.39,0:1:36:32.33.34,(13.25,-32.2,;11.91,-31.43,;13.25,-30.66,;13.25,-29.12,;14.58,-28.35,;15.92,-29.12,;14.58,-26.81,;13.25,-26.04,;11.91,-26.81,;10.59,-26.04,;11.36,-24.71,;9.82,-24.71,;9.25,-26.81,;7.92,-26.04,;6.6,-26.81,;6.6,-28.36,;7.93,-29.12,;9.25,-28.36,;5.26,-29.13,;3.85,-28.5,;3.46,-27.02,;2.83,-29.65,;3.6,-30.98,;5.1,-30.66,;6.19,-31.74,;13.25,-24.5,;11.91,-23.73,;11.92,-22.2,;13.25,-21.44,;14.58,-22.2,;14.59,-23.73,;11.85,-32.98,;10.42,-33.28,;9.09,-32.73,;7.83,-33.98,;9.37,-33.61,;10.77,-34.24,;9.42,-32,;10.53,-30.79,;9.14,-31.23,)|
Show InChI InChI=1S/C29H35N5O5S/c30-29(21-11-18-10-19(13-21)14-22(29)12-18)17-32-26(35)15-24(20-4-2-1-3-5-20)33-40(38,39)23-6-7-25(31-16-23)34-27(36)8-9-28(34)37/h1-7,16,18-19,21-22,24,33H,8-15,17,30H2,(H,32,35)/t18?,19?,21?,22?,24-,29?/m1/s1
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n/an/an/a 2.51E+4n/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Binding affinity to 6x-His tagged mouse recombinant p38alpha expressed in Escherichia coli Rosetta 2 (Novagen) cells by ITC analysis


J Med Chem 63: 7559-7568 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00403
BindingDB Entry DOI: 10.7270/Q2CJ8J23
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM50541796
PNG
(CHEMBL4634169)
Show SMILES C[C@@]1(CN(CCO1)S(=O)(=O)c1ccc(nc1)N1C(=O)CCC1=O)C(=O)NCC1(N)C2CC3CC(C2)CC1C3 |r,wU:1.0,TLB:37:36:30.31.32:34,28:27:33.34.35:30.31.37,THB:37:31:34:27.35.36,28:27:30.31.32:34,26:27:30.31.32:34,32:31:27:33.34.35,32:33:27:30.31.37,(18.75,-13.96,;17.21,-13.96,;15.87,-13.18,;14.54,-13.96,;14.54,-15.5,;15.87,-16.27,;17.21,-15.5,;13.21,-13.18,;13.98,-11.85,;12.44,-11.85,;11.88,-13.96,;10.55,-13.19,;9.21,-13.95,;9.21,-15.5,;10.55,-16.27,;11.88,-15.5,;7.88,-16.27,;6.48,-15.65,;6.08,-14.16,;5.44,-16.79,;6.22,-18.12,;7.72,-17.8,;8.81,-18.89,;17.98,-12.63,;17.21,-11.29,;19.52,-12.63,;20.28,-11.29,;21.82,-11.29,;20.74,-10.21,;22.71,-10.02,;24.08,-10.53,;24.91,-11.71,;26.65,-11.33,;25.14,-10.82,;24.3,-9.53,;24.23,-12.15,;22.65,-12.58,;24.06,-12.95,)|
Show InChI InChI=1S/C26H35N5O6S/c1-25(24(34)29-14-26(27)18-9-16-8-17(11-18)12-19(26)10-16)15-30(6-7-37-25)38(35,36)20-2-3-21(28-13-20)31-22(32)4-5-23(31)33/h2-3,13,16-19H,4-12,14-15,27H2,1H3,(H,29,34)/t16?,17?,18?,19?,25-,26?/m1/s1
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n/an/an/a 5.78E+4n/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Binding affinity to 6x-His tagged mouse recombinant p38alpha expressed in Escherichia coli Rosetta 2 (Novagen) cells by ITC analysis


J Med Chem 63: 7559-7568 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00403
BindingDB Entry DOI: 10.7270/Q2CJ8J23
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Mus musculus (mouse))
BDBM50541797
PNG
(CHEMBL4646170)
Show SMILES NC(=N)NCC12CC3CC(CC(C3)C1)C2 |THB:13:5:8:11.12.10,13:11:8:6.14.5,10:9:6:13.11.12,10:11:6:8.9.14|
Show InChI InChI=1S/C12H21N3/c13-11(14)15-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H4,13,14,15)
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n/an/an/a 1.12E+5n/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Binding affinity to 6x-His tagged mouse recombinant p38alpha expressed in Escherichia coli Rosetta 2 (Novagen) cells by ITC analysis


J Med Chem 63: 7559-7568 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00403
BindingDB Entry DOI: 10.7270/Q2CJ8J23
More data for this
Ligand-Target Pair