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14 molecules are shown

Wt: 368.8
BDBM13354
Wt: 348.4
BDBM14836
Wt: 383.8
BDBM31824
Wt: 349.4
BDBM50115216
Wt: 365.1
BDBM50115222
Wt: 587.6
BDBM50115203
Wt: 616.6
BDBM50115205
Wt: 380.1
BDBM50115212
Wt: 380.1
BDBM50115215
Wt: 324.5
BDBM50115189
Wt: 502.4
BDBM50115191
Wt: 586.6
BDBM50115200
Wt: 285.4
BDBM50115188
Wt: 568.0
BDBM50115195

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 45 hits for monomerid = 13354,14836,31824,50115216,50115222,50115203,50115205,50115212,50115215,50115189,50115191,50115200,50115188,50115195   
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
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50115188
PNG
(CHEMBL3609353)
Show SMILES CN(C)CCCN1CCC(CC1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C18H27N3/c1-20(2)10-5-11-21-12-8-15(9-13-21)17-14-19-18-7-4-3-6-16(17)18/h3-4,6-7,14-15,19H,5,8-13H2,1-2H3
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4.80n/an/an/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from alpha1B adrenoceptor in rat liver membranes


Bioorg Med Chem Lett 25: 3921-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.046
BindingDB Entry DOI: 10.7270/Q27M09Q4
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50115189
PNG
(CHEMBL3609352)
Show SMILES C(CC1CCCCC1)CN1CCC(CC1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C22H32N2/c1-2-7-18(8-3-1)9-6-14-24-15-12-19(13-16-24)21-17-23-22-11-5-4-10-20(21)22/h4-5,10-11,17-19,23H,1-3,6-9,12-16H2
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47n/an/an/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from alpha1B adrenoceptor in rat liver membranes


Bioorg Med Chem Lett 25: 3921-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.046
BindingDB Entry DOI: 10.7270/Q27M09Q4
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50115189
PNG
(CHEMBL3609352)
Show SMILES C(CC1CCCCC1)CN1CCC(CC1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C22H32N2/c1-2-7-18(8-3-1)9-6-14-24-15-12-19(13-16-24)21-17-23-22-11-5-4-10-20(21)22/h4-5,10-11,17-19,23H,1-3,6-9,12-16H2
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140n/an/an/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from alpha1A adrenoceptor in rat submaxillary gland membrane


Bioorg Med Chem Lett 25: 3921-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.046
BindingDB Entry DOI: 10.7270/Q27M09Q4
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50115188
PNG
(CHEMBL3609353)
Show SMILES CN(C)CCCN1CCC(CC1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C18H27N3/c1-20(2)10-5-11-21-12-8-15(9-13-21)17-14-19-18-7-4-3-6-16(17)18/h3-4,6-7,14-15,19H,5,8-13H2,1-2H3
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240n/an/an/an/an/an/an/an/a



Toray Industries, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]prazosin from alpha1A adrenoceptor in rat submaxillary gland membrane


Bioorg Med Chem Lett 25: 3921-3 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.046
BindingDB Entry DOI: 10.7270/Q27M09Q4
More data for this
Ligand-Target Pair
Src


(Gallus gallus (Chicken))
BDBM31824
PNG
(1-(1-(3-Aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C20H22ClN5O/c1-20(2,3)17-12-18(26(25-17)16-6-4-5-14(22)11-16)24-19(27)23-15-9-7-13(21)8-10-15/h4-12H,22H2,1-3H3,(H2,23,24,27)
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n/an/a 3.21E+4n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society



Assay Description
Tyrosine kinase inhibition assay using wild type cSrc measured by a fluorescence-labeled approach.


Nat Chem Biol 5: 394-6 (2009)


Article DOI: 10.1038/nchembio.162
BindingDB Entry DOI: 10.7270/Q20V8B46
More data for this
Ligand-Target Pair
Src


(Gallus gallus (Chicken))
BDBM50115216
PNG
(1-(1-(3-Aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)
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n/an/an/an/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society



Assay Description
Tyrosine kinase inhibition assay using wild type cSrc measured by a fluorescence-labeled approach.


Nat Chem Biol 5: 394-6 (2009)


Article DOI: 10.1038/nchembio.162
BindingDB Entry DOI: 10.7270/Q20V8B46
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM31824
PNG
(1-(1-(3-Aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C20H22ClN5O/c1-20(2,3)17-12-18(26(25-17)16-6-4-5-14(22)11-16)24-19(27)23-15-9-7-13(21)8-10-15/h4-12H,22H2,1-3H3,(H2,23,24,27)
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n/an/an/a 55n/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society



Assay Description
Serine/threonine kinase inhibition assay using MAP p38 alpha fluorescence-labeled approach.


Nat Chem Biol 5: 394-6 (2009)


Article DOI: 10.1038/nchembio.162
BindingDB Entry DOI: 10.7270/Q20V8B46
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50115216
PNG
(1-(1-(3-Aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)
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n/an/an/a 197n/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society



Assay Description
Serine/threonine kinase inhibition assay using MAP p38 alpha fluorescence-labeled approach.


Nat Chem Biol 5: 394-6 (2009)


Article DOI: 10.1038/nchembio.162
BindingDB Entry DOI: 10.7270/Q20V8B46
More data for this
Ligand-Target Pair
Glycogen Synthase Kinase 3 (GSK3)


(Ustilago maydis (Smut fungus))
BDBM31824
PNG
(1-(1-(3-Aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C20H22ClN5O/c1-20(2,3)17-12-18(26(25-17)16-6-4-5-14(22)11-16)24-19(27)23-15-9-7-13(21)8-10-15/h4-12H,22H2,1-3H3,(H2,23,24,27)
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n/an/a 7.80E+3n/an/an/an/an/an/a



Technische Universität Dortmund



Assay Description
Inhibition of UmGSK3 by kinase inhibitors.


ACS Chem Biol 7: 1257-67 (2012)


Article DOI: 10.1021/cb300128b
BindingDB Entry DOI: 10.7270/Q29S1PNH
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (human))
BDBM31824
PNG
(1-(1-(3-Aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C20H22ClN5O/c1-20(2,3)17-12-18(26(25-17)16-6-4-5-14(22)11-16)24-19(27)23-15-9-7-13(21)8-10-15/h4-12H,22H2,1-3H3,(H2,23,24,27)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Technische Universität Dortmund



Assay Description
Inhibition of UmGSK3 by kinase inhibitors.


ACS Chem Biol 7: 1257-67 (2012)


Article DOI: 10.1021/cb300128b
BindingDB Entry DOI: 10.7270/Q29S1PNH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM14836
PNG
(3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C21H24N4O/c1-15-10-12-17(13-11-15)25-19(14-18(24-25)21(2,3)4)23-20(26)22-16-8-6-5-7-9-16/h5-14H,1-4H3,(H2,22,23,26)
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n/an/an/a 22n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 3101-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00656-5
BindingDB Entry DOI: 10.7270/Q2CR5SSB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM14836
PNG
(3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C21H24N4O/c1-15-10-12-17(13-11-15)25-19(14-18(24-25)21(2,3)4)23-20(26)22-16-8-6-5-7-9-16/h5-14H,1-4H3,(H2,22,23,26)
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n/an/an/an/an/an/a 7.33E+4n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Rate of association to Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 3101-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00656-5
BindingDB Entry DOI: 10.7270/Q2CR5SSB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM14836
PNG
(3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C21H24N4O/c1-15-10-12-17(13-11-15)25-19(14-18(24-25)21(2,3)4)23-20(26)22-16-8-6-5-7-9-16/h5-14H,1-4H3,(H2,22,23,26)
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n/an/an/an/an/a 0.00160 7.33E+4n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 3101-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00656-5
BindingDB Entry DOI: 10.7270/Q2CR5SSB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Discoidin domain-containing receptor 2


(Homo sapiens)
BDBM31824
PNG
(1-(1-(3-Aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C20H22ClN5O/c1-20(2,3)17-12-18(26(25-17)16-6-4-5-14(22)11-16)24-19(27)23-15-9-7-13(21)8-10-15/h4-12H,22H2,1-3H3,(H2,23,24,27)
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n/an/an/a 15n/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Binding affinity to human DDR2 by Ambit assay


J Med Chem 57: 4252-62 (2014)


Article DOI: 10.1021/jm500167q
BindingDB Entry DOI: 10.7270/Q2Z039P4
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens)
BDBM31824
PNG
(1-(1-(3-Aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C20H22ClN5O/c1-20(2,3)17-12-18(26(25-17)16-6-4-5-14(22)11-16)24-19(27)23-15-9-7-13(21)8-10-15/h4-12H,22H2,1-3H3,(H2,23,24,27)
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n/an/a 558n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay


J Med Chem 57: 4252-62 (2014)


Article DOI: 10.1021/jm500167q
BindingDB Entry DOI: 10.7270/Q2Z039P4
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens)
BDBM50115216
PNG
(1-(1-(3-Aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)
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n/an/a 9.41E+3n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay


J Med Chem 57: 4252-62 (2014)


Article DOI: 10.1021/jm500167q
BindingDB Entry DOI: 10.7270/Q2Z039P4
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens)
BDBM31824
PNG
(1-(1-(3-Aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C20H22ClN5O/c1-20(2,3)17-12-18(26(25-17)16-6-4-5-14(22)11-16)24-19(27)23-15-9-7-13(21)8-10-15/h4-12H,22H2,1-3H3,(H2,23,24,27)
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n/an/an/a 3.80n/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by fluorescence spectroscopy


J Med Chem 57: 4252-62 (2014)


Article DOI: 10.1021/jm500167q
BindingDB Entry DOI: 10.7270/Q2Z039P4
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens)
BDBM31824
PNG
(1-(1-(3-Aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C20H22ClN5O/c1-20(2,3)17-12-18(26(25-17)16-6-4-5-14(22)11-16)24-19(27)23-15-9-7-13(21)8-10-15/h4-12H,22H2,1-3H3,(H2,23,24,27)
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n/an/an/a 15n/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay


J Med Chem 57: 4252-62 (2014)


Article DOI: 10.1021/jm500167q
BindingDB Entry DOI: 10.7270/Q2Z039P4
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens)
BDBM50115216
PNG
(1-(1-(3-Aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)
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n/an/an/a>1.00E+3n/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay


J Med Chem 57: 4252-62 (2014)


Article DOI: 10.1021/jm500167q
BindingDB Entry DOI: 10.7270/Q2Z039P4
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50115191
PNG
(CHEMBL3609573)
Show SMILES CC(C)(C)OC(=O)c1c(O)c(ccc1COc1ccc(cc1)-c1ccc(CC(O)=O)cc1)C(F)(F)F
Show InChI InChI=1S/C27H25F3O6/c1-26(2,3)36-25(34)23-19(10-13-21(24(23)33)27(28,29)30)15-35-20-11-8-18(9-12-20)17-6-4-16(5-7-17)14-22(31)32/h4-13,33H,14-15H2,1-3H3,(H,31,32)
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n/an/an/an/a 160n/an/an/an/a



Daiichi Sankyo RD Novare Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta expressed in African green monkey kidney CV1 cells co-expressing pTAL-LXRE including LXR response element incubated...


Bioorg Med Chem Lett 25: 3914-20 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.047
BindingDB Entry DOI: 10.7270/Q23T9K08
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50115195
PNG
(CHEMBL3609361)
Show SMILES OC(=O)c1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C32H29ClF3NO3/c33-30-26(15-8-17-29(30)32(34,35)36)21-37(18-9-19-40-27-16-7-14-25(20-27)31(38)39)22-28(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-8,10-17,20,28H,9,18-19,21-22H2,(H,38,39)
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n/an/an/an/a 100n/an/an/an/a



Daiichi Sankyo RD Novare Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human LXRbeta expressed in African green monkey kidney CV1 cells co-expressing pTAL-LXRE including LXR response element incubated...


Bioorg Med Chem Lett 25: 3914-20 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.047
BindingDB Entry DOI: 10.7270/Q23T9K08
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50115191
PNG
(CHEMBL3609573)
Show SMILES CC(C)(C)OC(=O)c1c(O)c(ccc1COc1ccc(cc1)-c1ccc(CC(O)=O)cc1)C(F)(F)F
Show InChI InChI=1S/C27H25F3O6/c1-26(2,3)36-25(34)23-19(10-13-21(24(23)33)27(28,29)30)15-35-20-11-8-18(9-12-20)17-6-4-16(5-7-17)14-22(31)32/h4-13,33H,14-15H2,1-3H3,(H,31,32)
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n/an/an/an/a 510n/an/an/an/a



Daiichi Sankyo RD Novare Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human LXRalpha expressed in African green monkey kidney CV1 cells co-expressing pTAL-LXRE including LXR response element incubate...


Bioorg Med Chem Lett 25: 3914-20 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.047
BindingDB Entry DOI: 10.7270/Q23T9K08
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50115195
PNG
(CHEMBL3609361)
Show SMILES OC(=O)c1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C32H29ClF3NO3/c33-30-26(15-8-17-29(30)32(34,35)36)21-37(18-9-19-40-27-16-7-14-25(20-27)31(38)39)22-28(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-8,10-17,20,28H,9,18-19,21-22H2,(H,38,39)
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n/an/an/an/a 540n/an/an/an/a



Daiichi Sankyo RD Novare Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human LXRalpha expressed in African green monkey kidney CV1 cells co-expressing pTAL-LXRE including LXR response element incubate...


Bioorg Med Chem Lett 25: 3914-20 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.047
BindingDB Entry DOI: 10.7270/Q23T9K08
More data for this
Ligand-Target Pair
Macrophage-stimulating protein receptor


(Homo sapiens (Human))
BDBM50115200
PNG
(CHEMBL3608545)
Show SMILES Cn1cnc(c1)-c1cc2nccc(Oc3ccc(NC(=O)c4cn(nc4-c4ccccc4)-c4ccccc4)cc3F)c2s1
Show InChI InChI=1S/C33H23FN6O2S/c1-39-19-27(36-20-39)30-17-26-32(43-30)29(14-15-35-26)42-28-13-12-22(16-25(28)34)37-33(41)24-18-40(23-10-6-3-7-11-23)38-31(24)21-8-4-2-5-9-21/h2-20H,1H3,(H,37,41)
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n/an/a 32n/an/an/an/an/an/a



Laboratoires ChemRF Inc./ChemRF Laboratories Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RON


Bioorg Med Chem Lett 25: 3810-5 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.080
BindingDB Entry DOI: 10.7270/Q2028T99
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50115203
PNG
(CHEMBL3608551)
Show SMILES Cn1cnc(c1)-c1cc2nccc(Oc3ccc(NC(=O)c4cnn(c4-c4cccnc4)-c4ccccc4)cc3F)c2s1
Show InChI InChI=1S/C32H22FN7O2S/c1-39-18-26(36-19-39)29-15-25-31(43-29)28(11-13-35-25)42-27-10-9-21(14-24(27)33)38-32(41)23-17-37-40(22-7-3-2-4-8-22)30(23)20-6-5-12-34-16-20/h2-19H,1H3,(H,38,41)
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n/an/a 230n/an/an/an/an/an/a



Laboratoires ChemRF Inc./ChemRF Laboratories Inc.

Curated by ChEMBL


Assay Description
Inhibition of c-Met phosphorylation in human MKN45 cells


Bioorg Med Chem Lett 25: 3810-5 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.080
BindingDB Entry DOI: 10.7270/Q2028T99
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50115205
PNG
(CHEMBL3608705)
Show SMILES COc1ccc(cc1)-c1c(cnn1-c1ccccc1)C(=O)Nc1ccc(Oc2ccnc3cc(sc23)-c2cn(C)cn2)c(F)c1
Show InChI InChI=1S/C34H25FN6O3S/c1-40-19-28(37-20-40)31-17-27-33(45-31)30(14-15-36-27)44-29-13-10-22(16-26(29)35)39-34(42)25-18-38-41(23-6-4-3-5-7-23)32(25)21-8-11-24(43-2)12-9-21/h3-20H,1-2H3,(H,39,42)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Laboratoires ChemRF Inc./ChemRF Laboratories Inc.

Curated by ChEMBL


Assay Description
Inhibition of c-Met phosphorylation in human MKN45 cells


Bioorg Med Chem Lett 25: 3810-5 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.080
BindingDB Entry DOI: 10.7270/Q2028T99
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50115203
PNG
(CHEMBL3608551)
Show SMILES Cn1cnc(c1)-c1cc2nccc(Oc3ccc(NC(=O)c4cnn(c4-c4cccnc4)-c4ccccc4)cc3F)c2s1
Show InChI InChI=1S/C32H22FN7O2S/c1-39-18-26(36-19-39)29-15-25-31(43-29)28(11-13-35-25)42-27-10-9-21(14-24(27)33)38-32(41)23-17-37-40(22-7-3-2-4-8-22)30(23)20-6-5-12-34-16-20/h2-19H,1H3,(H,38,41)
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n/an/a 10n/an/an/an/an/an/a



Laboratoires ChemRF Inc./ChemRF Laboratories Inc.

Curated by ChEMBL


Assay Description
Inhibition of human c-Met kinase domain


Bioorg Med Chem Lett 25: 3810-5 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.080
BindingDB Entry DOI: 10.7270/Q2028T99
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50115200
PNG
(CHEMBL3608545)
Show SMILES Cn1cnc(c1)-c1cc2nccc(Oc3ccc(NC(=O)c4cn(nc4-c4ccccc4)-c4ccccc4)cc3F)c2s1
Show InChI InChI=1S/C33H23FN6O2S/c1-39-19-27(36-20-39)30-17-26-32(43-30)29(14-15-35-26)42-28-13-12-22(16-25(28)34)37-33(41)24-18-40(23-10-6-3-7-11-23)38-31(24)21-8-4-2-5-9-21/h2-20H,1H3,(H,37,41)
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n/an/a 2.07E+3n/an/an/an/an/an/a



Laboratoires ChemRF Inc./ChemRF Laboratories Inc.

Curated by ChEMBL


Assay Description
Inhibition of c-Met phosphorylation in human MKN45 cells


Bioorg Med Chem Lett 25: 3810-5 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.080
BindingDB Entry DOI: 10.7270/Q2028T99
More data for this
Ligand-Target Pair
Macrophage-stimulating protein receptor


(Homo sapiens (Human))
BDBM50115203
PNG
(CHEMBL3608551)
Show SMILES Cn1cnc(c1)-c1cc2nccc(Oc3ccc(NC(=O)c4cnn(c4-c4cccnc4)-c4ccccc4)cc3F)c2s1
Show InChI InChI=1S/C32H22FN7O2S/c1-39-18-26(36-19-39)29-15-25-31(43-29)28(11-13-35-25)42-27-10-9-21(14-24(27)33)38-32(41)23-17-37-40(22-7-3-2-4-8-22)30(23)20-6-5-12-34-16-20/h2-19H,1H3,(H,38,41)
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n/an/a 14n/an/an/an/an/an/a



Laboratoires ChemRF Inc./ChemRF Laboratories Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RON


Bioorg Med Chem Lett 25: 3810-5 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.080
BindingDB Entry DOI: 10.7270/Q2028T99
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50115212
PNG
(CHEMBL3609009)
Show SMILES CN(Cc1cccc(c1)B(O)O)c1ncc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C19H18BFN4O3/c1-25(12-13-3-2-4-15(9-13)20(27)28)19-22-10-14(11-23-19)18(26)24-17-7-5-16(21)6-8-17/h2-11,27-28H,12H2,1H3,(H,24,26)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Syntrix Biosystems

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR2 (unknown origin) transfected in RBL cells assessed as inhibition of IL-8-mediated intracellular calcium release preincub...


Bioorg Med Chem Lett 25: 3793-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.090
BindingDB Entry DOI: 10.7270/Q2V989VF
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50115215
PNG
(CHEMBL3609006)
Show SMILES CN(Cc1ccc(cn1)B(O)O)c1ccc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C19H18BFN4O3/c1-25(12-17-6-3-14(11-22-17)20(27)28)18-9-2-13(10-23-18)19(26)24-16-7-4-15(21)5-8-16/h2-11,27-28H,12H2,1H3,(H,24,26)
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n/an/a 81n/an/an/an/an/an/a



Syntrix Biosystems

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR2 (unknown origin) transfected in RBL cells assessed as inhibition of IL-8-mediated intracellular calcium release preincub...


Bioorg Med Chem Lett 25: 3793-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.090
BindingDB Entry DOI: 10.7270/Q2V989VF
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50115222
PNG
(CHEMBL3609000)
Show SMILES OB(O)c1ccccc1CNc1ccc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C19H17BFN3O3/c21-15-6-8-16(9-7-15)24-19(25)14-5-10-18(23-12-14)22-11-13-3-1-2-4-17(13)20(26)27/h1-10,12,26-27H,11H2,(H,22,23)(H,24,25)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Syntrix Biosystems

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR2 (unknown origin) transfected in RBL cells assessed as inhibition of IL-8-mediated intracellular calcium release preincub...


Bioorg Med Chem Lett 25: 3793-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.090
BindingDB Entry DOI: 10.7270/Q2V989VF
More data for this
Ligand-Target Pair
Chemokine receptor type 1 (CXCR1)


(Homo sapiens (Human))
BDBM50115212
PNG
(CHEMBL3609009)
Show SMILES CN(Cc1cccc(c1)B(O)O)c1ncc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C19H18BFN4O3/c1-25(12-13-3-2-4-15(9-13)20(27)28)19-22-10-14(11-23-19)18(26)24-17-7-5-16(21)6-8-17/h2-11,27-28H,12H2,1H3,(H,24,26)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Syntrix Biosystems

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR1 (unknown origin) transfected in RBL cells assessed as inhibition of IL-8-mediated intracellular calcium release preincub...


Bioorg Med Chem Lett 25: 3793-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.090
BindingDB Entry DOI: 10.7270/Q2V989VF
More data for this
Ligand-Target Pair
Chemokine receptor type 1 (CXCR1)


(Homo sapiens (Human))
BDBM50115215
PNG
(CHEMBL3609006)
Show SMILES CN(Cc1ccc(cn1)B(O)O)c1ccc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C19H18BFN4O3/c1-25(12-17-6-3-14(11-22-17)20(27)28)18-9-2-13(10-23-18)19(26)24-16-7-4-15(21)5-8-16/h2-11,27-28H,12H2,1H3,(H,24,26)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Syntrix Biosystems

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR1 (unknown origin) transfected in RBL cells assessed as inhibition of IL-8-mediated intracellular calcium release preincub...


Bioorg Med Chem Lett 25: 3793-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.090
BindingDB Entry DOI: 10.7270/Q2V989VF
More data for this
Ligand-Target Pair
Chemokine receptor type 1 (CXCR1)


(Homo sapiens (Human))
BDBM50115222
PNG
(CHEMBL3609000)
Show SMILES OB(O)c1ccccc1CNc1ccc(cn1)C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C19H17BFN3O3/c21-15-6-8-16(9-7-15)24-19(25)14-5-10-18(23-12-14)22-11-13-3-1-2-4-17(13)20(26)27/h1-10,12,26-27H,11H2,(H,22,23)(H,24,25)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Syntrix Biosystems

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR1 (unknown origin) transfected in RBL cells assessed as inhibition of IL-8-mediated intracellular calcium release preincub...


Bioorg Med Chem Lett 25: 3793-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.090
BindingDB Entry DOI: 10.7270/Q2V989VF
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50115216
PNG
(1-(1-(3-Aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)
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n/an/an/a 197n/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Binding affinity to p38alpha


J Med Chem 53: 357-67 (2010)


Article DOI: 10.1021/jm901297e
BindingDB Entry DOI: 10.7270/Q29W0FKC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM31824
PNG
(1-(1-(3-Aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C20H22ClN5O/c1-20(2,3)17-12-18(26(25-17)16-6-4-5-14(22)11-16)24-19(27)23-15-9-7-13(21)8-10-15/h4-12H,22H2,1-3H3,(H2,23,24,27)
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n/an/an/a 55n/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Binding affinity to p38alpha


J Med Chem 53: 357-67 (2010)


Article DOI: 10.1021/jm901297e
BindingDB Entry DOI: 10.7270/Q29W0FKC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50115216
PNG
(1-(1-(3-Aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay


J Med Chem 53: 357-67 (2010)


Article DOI: 10.1021/jm901297e
BindingDB Entry DOI: 10.7270/Q29W0FKC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM31824
PNG
(1-(1-(3-Aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C20H22ClN5O/c1-20(2,3)17-12-18(26(25-17)16-6-4-5-14(22)11-16)24-19(27)23-15-9-7-13(21)8-10-15/h4-12H,22H2,1-3H3,(H2,23,24,27)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay


J Med Chem 53: 357-67 (2010)


Article DOI: 10.1021/jm901297e
BindingDB Entry DOI: 10.7270/Q29W0FKC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50115216
PNG
(1-(1-(3-Aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)
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n/an/a 440n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Displacemnt of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureid...


J Med Chem 53: 357-67 (2010)


Article DOI: 10.1021/jm901297e
BindingDB Entry DOI: 10.7270/Q29W0FKC
More data for this
Ligand-Target Pair
Src Mutant (T338M)


(Gallus gallus (Chicken))
BDBM31824
PNG
(1-(1-(3-Aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C20H22ClN5O/c1-20(2,3)17-12-18(26(25-17)16-6-4-5-14(22)11-16)24-19(27)23-15-9-7-13(21)8-10-15/h4-12H,22H2,1-3H3,(H2,23,24,27)
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n/an/a 2.78E+4n/an/an/an/a7.023



Chemical Genomics Centre of the Max Planck Society



Assay Description
IC50 determinations for cSrc kinases were measured with the HTRF KinEASE-TK assay from Cisbio according to the manufacturer instructions. A biotinyla...


J Med Chem 52: 3915-26 (2009)


Article DOI: 10.1021/jm9002928
BindingDB Entry DOI: 10.7270/Q2VT1QD3
More data for this
Ligand-Target Pair
Src


(Gallus gallus (Chicken))
BDBM31824
PNG
(1-(1-(3-Aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C20H22ClN5O/c1-20(2,3)17-12-18(26(25-17)16-6-4-5-14(22)11-16)24-19(27)23-15-9-7-13(21)8-10-15/h4-12H,22H2,1-3H3,(H2,23,24,27)
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n/an/a 3.21E+4n/an/an/an/a7.023



Chemical Genomics Centre of the Max Planck Society



Assay Description
IC50 determinations for cSrc kinases were measured with the HTRF KinEASE-TK assay from Cisbio according to the manufacturer instructions. A biotinyla...


J Med Chem 52: 3915-26 (2009)


Article DOI: 10.1021/jm9002928
BindingDB Entry DOI: 10.7270/Q2VT1QD3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM31824
PNG
(1-(1-(3-Aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C20H22ClN5O/c1-20(2,3)17-12-18(26(25-17)16-6-4-5-14(22)11-16)24-19(27)23-15-9-7-13(21)8-10-15/h4-12H,22H2,1-3H3,(H2,23,24,27)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Displacemnt of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureid...


J Med Chem 53: 357-67 (2010)


Article DOI: 10.1021/jm901297e
BindingDB Entry DOI: 10.7270/Q29W0FKC
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13354
PNG
(3-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-1-(4-chl...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(n1)-c1ccccc1
Show InChI InChI=1S/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26)
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n/an/a 196n/an/an/an/a7.422



Astex



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-33P] lab...


J Med Chem 48: 414-26 (2005)


Article DOI: 10.1021/jm049575n
BindingDB Entry DOI: 10.7270/Q26M352S
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM14836
PNG
(3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C21H24N4O/c1-15-10-12-17(13-11-15)25-19(14-18(24-25)21(2,3)4)23-20(26)22-16-8-6-5-7-9-16/h5-14H,1-4H3,(H2,22,23,26)
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n/an/an/a 21n/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
3D
3D Structure (docked)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 13354,14836,31824,50115216,50115222,50115203,50115205,50115212,50115215,50115189,50115191,50115200,50115188,50115195
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
BDBM14836
JPEG
(3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl...)
MAP Kinase p38 alpha

(Homo sapiens (human))
PC cid
PC sid
GoogleScholar
PDB
n/an/a-11.68.30725



Boehringer Ingelheim Pharmaceuticals Inc.





J Med Chem 46: 4669-75 (2003)