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Compile Data Set for Download or QSAR

Found 67 hits with Last Name = 'nomanbhoy' and Initial = 'tk'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM86636
PNG
(JNK-IN-11)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2c(nn3ccccc23)-c2ccccc2)cc1
Show InChI InChI=1S/C36H32N8O2/c1-43(2)22-9-15-32(45)38-29-13-8-12-26(24-29)35(46)39-27-16-18-28(19-17-27)40-36-37-21-20-30(41-36)33-31-14-6-7-23-44(31)42-34(33)25-10-4-3-5-11-25/h3-21,23-24H,22H2,1-2H3,(H,38,45)(H,39,46)(H,37,40,41)/b15-9+
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n/an/a 0.5n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM86636
PNG
(JNK-IN-11)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2c(nn3ccccc23)-c2ccccc2)cc1
Show InChI InChI=1S/C36H32N8O2/c1-43(2)22-9-15-32(45)38-29-13-8-12-26(24-29)35(46)39-27-16-18-28(19-17-27)40-36-37-21-20-30(41-36)33-31-14-6-7-23-44(31)42-34(33)25-10-4-3-5-11-25/h3-21,23-24H,22H2,1-2H3,(H,38,45)(H,39,46)(H,37,40,41)/b15-9+
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Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM86635
PNG
(JNK-IN-10)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc(ccc1C)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C29H29N7O2/c1-20-8-9-21(18-26(20)34-27(37)7-5-17-36(2)3)28(38)32-23-10-12-24(13-11-23)33-29-31-16-14-25(35-29)22-6-4-15-30-19-22/h4-16,18-19H,17H2,1-3H3,(H,32,38)(H,34,37)(H,31,33,35)/b7-5+
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Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM86634
PNG
(JNK-IN-9)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(C)c(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C29H29N7O2/c1-20-8-9-24(32-27(37)7-5-17-36(2)3)18-25(20)28(38)33-22-10-12-23(13-11-22)34-29-31-16-14-26(35-29)21-6-4-15-30-19-21/h4-16,18-19H,17H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b7-5+
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Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM86632
PNG
(JNK-IN-7)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C28H27N7O2/c1-35(2)17-5-9-26(36)31-24-8-3-6-20(18-24)27(37)32-22-10-12-23(13-11-22)33-28-30-16-14-25(34-28)21-7-4-15-29-19-21/h3-16,18-19H,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)/b9-5+
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n/an/a 0.75n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM86630
PNG
(JNK-IN-5)
Show SMILES C=CC(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C25H20N6O2/c1-2-23(32)28-21-7-3-5-17(15-21)24(33)29-19-8-10-20(11-9-19)30-25-27-14-12-22(31-25)18-6-4-13-26-16-18/h2-16H,1H2,(H,28,32)(H,29,33)(H,27,30,31)
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n/an/a 0.960n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM86633
PNG
(JNK-IN-8)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)c(C)c1
Show InChI InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b10-6+
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Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM86636
PNG
(JNK-IN-11)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2c(nn3ccccc23)-c2ccccc2)cc1
Show InChI InChI=1S/C36H32N8O2/c1-43(2)22-9-15-32(45)38-29-13-8-12-26(24-29)35(46)39-27-16-18-28(19-17-27)40-36-37-21-20-30(41-36)33-31-14-6-7-23-44(31)42-34(33)25-10-4-3-5-11-25/h3-21,23-24H,22H2,1-2H3,(H,38,45)(H,39,46)(H,37,40,41)/b15-9+
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n/an/a 1.34n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM86632
PNG
(JNK-IN-7)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C28H27N7O2/c1-35(2)17-5-9-26(36)31-24-8-3-6-20(18-24)27(37)32-22-10-12-23(13-11-22)33-28-30-16-14-25(34-28)21-7-4-15-29-19-21/h3-16,18-19H,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)/b9-5+
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n/an/a 1.54n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM86630
PNG
(JNK-IN-5)
Show SMILES C=CC(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C25H20N6O2/c1-2-23(32)28-21-7-3-5-17(15-21)24(33)29-19-8-10-20(11-9-19)30-25-27-14-12-22(31-25)18-6-4-13-26-16-18/h2-16H,1H2,(H,28,32)(H,29,33)(H,27,30,31)
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n/an/a 1.93n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM86632
PNG
(JNK-IN-7)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C28H27N7O2/c1-35(2)17-5-9-26(36)31-24-8-3-6-20(18-24)27(37)32-22-10-12-23(13-11-22)33-28-30-16-14-25(34-28)21-7-4-15-29-19-21/h3-16,18-19H,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)/b9-5+
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n/an/a 1.99n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM86630
PNG
(JNK-IN-5)
Show SMILES C=CC(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C25H20N6O2/c1-2-23(32)28-21-7-3-5-17(15-21)24(33)29-19-8-10-20(11-9-19)30-25-27-14-12-22(31-25)18-6-4-13-26-16-18/h2-16H,1H2,(H,28,32)(H,29,33)(H,27,30,31)
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n/an/a 2.11n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM86633
PNG
(JNK-IN-8)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)c(C)c1
Show InChI InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b10-6+
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n/an/a 4.67n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50335377
PNG
(CHEMBL1651534 | N-Pyridazin-3-yl-4-(3-{[5-(trifluo...)
Show SMILES FC(F)(F)c1ccc(-[#8]-c2cccc(\[#6]=[#6]-3\[#6]-[#6]-[#7](-[#6]-[#6]-3)-[#6](=O)-[#7]-c3cccnn3)c2)nc1
Show InChI InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)
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n/an/a 7.20n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human FAAH N-terminal transmembrane-deleted truncated form expressed in Escherichia coli preincubated for 60 mins before ole...


ACS Med Chem Lett 2: 91-96 (2011)


Article DOI: 10.1021/ml100190t
BindingDB Entry DOI: 10.7270/Q25X29WM
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50335377
PNG
(CHEMBL1651534 | N-Pyridazin-3-yl-4-(3-{[5-(trifluo...)
Show SMILES FC(F)(F)c1ccc(-[#8]-c2cccc(\[#6]=[#6]-3\[#6]-[#6]-[#7](-[#6]-[#6]-3)-[#6](=O)-[#7]-c3cccnn3)c2)nc1
Show InChI InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)
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n/an/a 7.40n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Irreversible inhibition of His-tagged rat FAAH N-terminal transmembrane-deleted truncated form expressed in Escherichia coli preincubated for 60 mins...


ACS Med Chem Lett 2: 91-96 (2011)


Article DOI: 10.1021/ml100190t
BindingDB Entry DOI: 10.7270/Q25X29WM
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM86637
PNG
(JNK-IN-12)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)C(C#N)c2nc3ccccc3s2)cc1
Show InChI InChI=1S/C32H28N8O2S/c1-40(2)18-6-11-29(41)35-24-8-5-7-21(19-24)30(42)36-22-12-14-23(15-13-22)37-32-34-17-16-26(39-32)25(20-33)31-38-27-9-3-4-10-28(27)43-31/h3-17,19,25H,18H2,1-2H3,(H,35,41)(H,36,42)(H,34,37,39)/b11-6+
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n/an/a 11n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM86637
PNG
(JNK-IN-12)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)C(C#N)c2nc3ccccc3s2)cc1
Show InChI InChI=1S/C32H28N8O2S/c1-40(2)18-6-11-29(41)35-24-8-5-7-21(19-24)30(42)36-22-12-14-23(15-13-22)37-32-34-17-16-26(39-32)25(20-33)31-38-27-9-3-4-10-28(27)43-31/h3-17,19,25H,18H2,1-2H3,(H,35,41)(H,36,42)(H,34,37,39)/b11-6+
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n/an/a 11.3n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM86637
PNG
(JNK-IN-12)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)C(C#N)c2nc3ccccc3s2)cc1
Show InChI InChI=1S/C32H28N8O2S/c1-40(2)18-6-11-29(41)35-24-8-5-7-21(19-24)30(42)36-22-12-14-23(15-13-22)37-32-34-17-16-26(39-32)25(20-33)31-38-27-9-3-4-10-28(27)43-31/h3-17,19,25H,18H2,1-2H3,(H,35,41)(H,36,42)(H,34,37,39)/b11-6+
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n/an/a 13n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM26740
PNG
(N-phenyl-4-(quinolin-3-ylmethyl)piperidine-1-carbo...)
Show SMILES O=C(Nc1ccccc1)N1CCC(Cc2cnc3ccccc3c2)CC1
Show InChI InChI=1S/C22H23N3O/c26-22(24-20-7-2-1-3-8-20)25-12-10-17(11-13-25)14-18-15-19-6-4-5-9-21(19)23-16-18/h1-9,15-17H,10-14H2,(H,24,26)
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n/an/a 16.2n/an/an/an/a7.430



Pfizer



Assay Description
FAAH activity was measured by following the production of ammonia generated from the hydrolysis of oleamide by FAAH. GDH catalyzes the condensation o...


Biochemistry 46: 13019-30 (2007)


Article DOI: 10.1021/bi701378g
BindingDB Entry DOI: 10.7270/Q2VT1QCN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM86633
PNG
(JNK-IN-8)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)c(C)c1
Show InChI InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b10-6+
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n/an/a 18.7n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM26741
PNG
(N-phenyl-4-(quinolin-2-ylmethyl)piperazine-1-carbo...)
Show SMILES O=C(Nc1ccccc1)N1CCN(Cc2ccc3ccccc3n2)CC1
Show InChI InChI=1S/C21H22N4O/c26-21(23-18-7-2-1-3-8-18)25-14-12-24(13-15-25)16-19-11-10-17-6-4-5-9-20(17)22-19/h1-11H,12-16H2,(H,23,26)
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n/an/a 33n/an/an/an/a7.430



Pfizer



Assay Description
FAAH activity was measured by following the production of ammonia generated from the hydrolysis of oleamide by FAAH. GDH catalyzes the condensation o...


Biochemistry 46: 13019-30 (2007)


Article DOI: 10.1021/bi701378g
BindingDB Entry DOI: 10.7270/Q2VT1QCN
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM26740
PNG
(N-phenyl-4-(quinolin-3-ylmethyl)piperidine-1-carbo...)
Show SMILES O=C(Nc1ccccc1)N1CCC(Cc2cnc3ccccc3c2)CC1
Show InChI InChI=1S/C22H23N3O/c26-22(24-20-7-2-1-3-8-20)25-12-10-17(11-13-25)14-18-15-19-6-4-5-9-21(19)23-16-18/h1-9,15-17H,10-14H2,(H,24,26)
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n/an/a 51.9n/an/an/an/a7.430



Pfizer



Assay Description
FAAH activity was measured by following the production of ammonia generated from the hydrolysis of oleamide by FAAH. GDH catalyzes the condensation o...


Biochemistry 46: 13019-30 (2007)


Article DOI: 10.1021/bi701378g
BindingDB Entry DOI: 10.7270/Q2VT1QCN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50169959
PNG
(2-(benzo[d]thiazol-2(3H)-ylidene)-2-(2-(2-(pyridin...)
Show SMILES N#CC(c1nc2ccccc2s1)c1ccnc(NCCc2cccnc2)n1
Show InChI InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)
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n/an/a 70n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM26739
PNG
(3-(3-carbamoylphenyl)phenyl N-cyclohexylcarbamate ...)
Show SMILES NC(=O)c1cccc(c1)-c1cccc(OC(=O)NC2CCCCC2)c1
Show InChI InChI=1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)
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n/an/a 109n/an/an/an/a7.430



Pfizer



Assay Description
FAAH activity was measured by following the production of ammonia generated from the hydrolysis of oleamide by FAAH. GDH catalyzes the condensation o...


Biochemistry 46: 13019-30 (2007)


Article DOI: 10.1021/bi701378g
BindingDB Entry DOI: 10.7270/Q2VT1QCN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM16018
PNG
(14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexa...)
Show SMILES O=C1c2ccccc2-c2n[nH]c3cccc1c23
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
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n/an/a 110n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM86631
PNG
(JNK-IN-6)
Show SMILES CCC(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C25H22N6O2/c1-2-23(32)28-21-7-3-5-17(15-21)24(33)29-19-8-10-20(11-9-19)30-25-27-14-12-22(31-25)18-6-4-13-26-16-18/h3-16H,2H2,1H3,(H,28,32)(H,29,33)(H,27,30,31)
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n/an/a 148n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50169959
PNG
(2-(benzo[d]thiazol-2(3H)-ylidene)-2-(2-(2-(pyridin...)
Show SMILES N#CC(c1nc2ccccc2s1)c1ccnc(NCCc2cccnc2)n1
Show InChI InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)
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n/an/a 150n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM16018
PNG
(14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexa...)
Show SMILES O=C1c2ccccc2-c2n[nH]c3cccc1c23
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
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n/an/a 190n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM86638
PNG
Show SMILES O=C(Nc1sc2CCCCc2c1C#N)c1cccc2ccccc12
Show InChI InChI=1S/C20H16N2OS/c21-12-17-15-9-3-4-11-18(15)24-20(17)22-19(23)16-10-5-7-13-6-1-2-8-14(13)16/h1-2,5-8,10H,3-4,9,11H2,(H,22,23)
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n/an/a 200n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM23120
PNG
(7-phenyl-1-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]hepta...)
Show SMILES O=C(CCCCCCc1ccccc1)c1ncc(o1)-c1ccccn1
Show InChI InChI=1S/C21H22N2O2/c24-19(14-7-2-1-4-10-17-11-5-3-6-12-17)21-23-16-20(25-21)18-13-8-9-15-22-18/h3,5-6,8-9,11-13,15-16H,1-2,4,7,10,14H2
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n/an/a 208n/an/an/an/a7.430



Pfizer



Assay Description
FAAH activity was measured by following the production of ammonia generated from the hydrolysis of oleamide by FAAH. GDH catalyzes the condensation o...


Biochemistry 46: 13019-30 (2007)


Article DOI: 10.1021/bi701378g
BindingDB Entry DOI: 10.7270/Q2VT1QCN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM50169959
PNG
(2-(benzo[d]thiazol-2(3H)-ylidene)-2-(2-(2-(pyridin...)
Show SMILES N#CC(c1nc2ccccc2s1)c1ccnc(NCCc2cccnc2)n1
Show InChI InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)
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n/an/a 220n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM23120
PNG
(7-phenyl-1-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]hepta...)
Show SMILES O=C(CCCCCCc1ccccc1)c1ncc(o1)-c1ccccn1
Show InChI InChI=1S/C21H22N2O2/c24-19(14-7-2-1-4-10-17-11-5-3-6-12-17)21-23-16-20(25-21)18-13-8-9-15-22-18/h3,5-6,8-9,11-13,15-16H,1-2,4,7,10,14H2
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n/an/a 230n/an/an/an/a7.430



Pfizer



Assay Description
FAAH activity was measured by following the production of ammonia generated from the hydrolysis of oleamide by FAAH. GDH catalyzes the condensation o...


Biochemistry 46: 13019-30 (2007)


Article DOI: 10.1021/bi701378g
BindingDB Entry DOI: 10.7270/Q2VT1QCN
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM26740
PNG
(N-phenyl-4-(quinolin-3-ylmethyl)piperidine-1-carbo...)
Show SMILES O=C(Nc1ccccc1)N1CCC(Cc2cnc3ccccc3c2)CC1
Show InChI InChI=1S/C22H23N3O/c26-22(24-20-7-2-1-3-8-20)25-12-10-17(11-13-25)14-18-15-19-6-4-5-9-21(19)23-16-18/h1-9,15-17H,10-14H2,(H,24,26)
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n/an/a 248n/an/an/an/a7.430



Pfizer



Assay Description
FAAH activity was measured by following the production of ammonia generated from the hydrolysis of oleamide by FAAH. GDH catalyzes the condensation o...


Biochemistry 46: 13019-30 (2007)


Article DOI: 10.1021/bi701378g
BindingDB Entry DOI: 10.7270/Q2VT1QCN
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM23120
PNG
(7-phenyl-1-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]hepta...)
Show SMILES O=C(CCCCCCc1ccccc1)c1ncc(o1)-c1ccccn1
Show InChI InChI=1S/C21H22N2O2/c24-19(14-7-2-1-4-10-17-11-5-3-6-12-17)21-23-16-20(25-21)18-13-8-9-15-22-18/h3,5-6,8-9,11-13,15-16H,1-2,4,7,10,14H2
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n/an/a 252n/an/an/an/a7.430



Pfizer



Assay Description
FAAH activity was measured by following the production of ammonia generated from the hydrolysis of oleamide by FAAH. GDH catalyzes the condensation o...


Biochemistry 46: 13019-30 (2007)


Article DOI: 10.1021/bi701378g
BindingDB Entry DOI: 10.7270/Q2VT1QCN
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM23120
PNG
(7-phenyl-1-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]hepta...)
Show SMILES O=C(CCCCCCc1ccccc1)c1ncc(o1)-c1ccccn1
Show InChI InChI=1S/C21H22N2O2/c24-19(14-7-2-1-4-10-17-11-5-3-6-12-17)21-23-16-20(25-21)18-13-8-9-15-22-18/h3,5-6,8-9,11-13,15-16H,1-2,4,7,10,14H2
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n/an/a 297n/an/an/an/a7.430



Pfizer



Assay Description
FAAH activity was measured by following the production of ammonia generated from the hydrolysis of oleamide by FAAH. GDH catalyzes the condensation o...


Biochemistry 46: 13019-30 (2007)


Article DOI: 10.1021/bi701378g
BindingDB Entry DOI: 10.7270/Q2VT1QCN
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM26741
PNG
(N-phenyl-4-(quinolin-2-ylmethyl)piperazine-1-carbo...)
Show SMILES O=C(Nc1ccccc1)N1CCN(Cc2ccc3ccccc3n2)CC1
Show InChI InChI=1S/C21H22N4O/c26-21(23-18-7-2-1-3-8-18)25-14-12-24(13-15-25)16-19-11-10-17-6-4-5-9-20(17)22-19/h1-11H,12-16H2,(H,23,26)
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n/an/a 473n/an/an/an/a7.430



Pfizer



Assay Description
FAAH activity was measured by following the production of ammonia generated from the hydrolysis of oleamide by FAAH. GDH catalyzes the condensation o...


Biochemistry 46: 13019-30 (2007)


Article DOI: 10.1021/bi701378g
BindingDB Entry DOI: 10.7270/Q2VT1QCN
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM26739
PNG
(3-(3-carbamoylphenyl)phenyl N-cyclohexylcarbamate ...)
Show SMILES NC(=O)c1cccc(c1)-c1cccc(OC(=O)NC2CCCCC2)c1
Show InChI InChI=1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)
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n/an/a 572n/an/an/an/a7.430



Pfizer



Assay Description
FAAH activity was measured by following the production of ammonia generated from the hydrolysis of oleamide by FAAH. GDH catalyzes the condensation o...


Biochemistry 46: 13019-30 (2007)


Article DOI: 10.1021/bi701378g
BindingDB Entry DOI: 10.7270/Q2VT1QCN
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM26740
PNG
(N-phenyl-4-(quinolin-3-ylmethyl)piperidine-1-carbo...)
Show SMILES O=C(Nc1ccccc1)N1CCC(Cc2cnc3ccccc3c2)CC1
Show InChI InChI=1S/C22H23N3O/c26-22(24-20-7-2-1-3-8-20)25-12-10-17(11-13-25)14-18-15-19-6-4-5-9-21(19)23-16-18/h1-9,15-17H,10-14H2,(H,24,26)
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n/an/a 595n/an/an/an/a7.430



Pfizer



Assay Description
FAAH activity was measured by following the production of ammonia generated from the hydrolysis of oleamide by FAAH. GDH catalyzes the condensation o...


Biochemistry 46: 13019-30 (2007)


Article DOI: 10.1021/bi701378g
BindingDB Entry DOI: 10.7270/Q2VT1QCN
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM26741
PNG
(N-phenyl-4-(quinolin-2-ylmethyl)piperazine-1-carbo...)
Show SMILES O=C(Nc1ccccc1)N1CCN(Cc2ccc3ccccc3n2)CC1
Show InChI InChI=1S/C21H22N4O/c26-21(23-18-7-2-1-3-8-18)25-14-12-24(13-15-25)16-19-11-10-17-6-4-5-9-20(17)22-19/h1-11H,12-16H2,(H,23,26)
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n/an/a 687n/an/an/an/a7.430



Pfizer



Assay Description
FAAH activity was measured by following the production of ammonia generated from the hydrolysis of oleamide by FAAH. GDH catalyzes the condensation o...


Biochemistry 46: 13019-30 (2007)


Article DOI: 10.1021/bi701378g
BindingDB Entry DOI: 10.7270/Q2VT1QCN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM86627
PNG
(JNK-IN-2)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(cc1)C(=O)Nc1cccc(Nc2nccc(n2)-c2cccnc2)c1
Show InChI InChI=1S/C28H27N7O2/c1-35(2)17-5-9-26(36)31-22-12-10-20(11-13-22)27(37)32-23-7-3-8-24(18-23)33-28-30-16-14-25(34-28)21-6-4-15-29-19-21/h3-16,18-19H,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)/b9-5+
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n/an/a 709n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50335380
PNG
(CHEMBL1651525 | N-Pyridin-3-yl-4-(3-{[5-(trifluoro...)
Show SMILES FC(F)(F)c1ccc(-[#8]-c2cccc(\[#6]=[#6]-3\[#6]-[#6]-[#7](-[#6]-[#6]-3)-[#6](=O)-[#7]-c3cccnc3)c2)nc1
Show InChI InChI=1S/C24H21F3N4O2/c25-24(26,27)19-6-7-22(29-15-19)33-21-5-1-3-18(14-21)13-17-8-11-31(12-9-17)23(32)30-20-4-2-10-28-16-20/h1-7,10,13-16H,8-9,11-12H2,(H,30,32)
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n/an/a 800n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 uisng testosterone substrate


ACS Med Chem Lett 2: 91-96 (2011)


Article DOI: 10.1021/ml100190t
BindingDB Entry DOI: 10.7270/Q25X29WM
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM86627
PNG
(JNK-IN-2)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(cc1)C(=O)Nc1cccc(Nc2nccc(n2)-c2cccnc2)c1
Show InChI InChI=1S/C28H27N7O2/c1-35(2)17-5-9-26(36)31-22-12-10-20(11-13-22)27(37)32-23-7-3-8-24(18-23)33-28-30-16-14-25(34-28)21-6-4-15-29-19-21/h3-16,18-19H,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)/b9-5+
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n/an/a 809n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM26739
PNG
(3-(3-carbamoylphenyl)phenyl N-cyclohexylcarbamate ...)
Show SMILES NC(=O)c1cccc(c1)-c1cccc(OC(=O)NC2CCCCC2)c1
Show InChI InChI=1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)
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n/an/a 856n/an/an/an/a7.430



Pfizer



Assay Description
FAAH activity was measured by following the production of ammonia generated from the hydrolysis of oleamide by FAAH. GDH catalyzes the condensation o...


Biochemistry 46: 13019-30 (2007)


Article DOI: 10.1021/bi701378g
BindingDB Entry DOI: 10.7270/Q2VT1QCN
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM26739
PNG
(3-(3-carbamoylphenyl)phenyl N-cyclohexylcarbamate ...)
Show SMILES NC(=O)c1cccc(c1)-c1cccc(OC(=O)NC2CCCCC2)c1
Show InChI InChI=1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)
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n/an/a 986n/an/an/an/a7.430



Pfizer



Assay Description
FAAH activity was measured by following the production of ammonia generated from the hydrolysis of oleamide by FAAH. GDH catalyzes the condensation o...


Biochemistry 46: 13019-30 (2007)


Article DOI: 10.1021/bi701378g
BindingDB Entry DOI: 10.7270/Q2VT1QCN
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM26741
PNG
(N-phenyl-4-(quinolin-2-ylmethyl)piperazine-1-carbo...)
Show SMILES O=C(Nc1ccccc1)N1CCN(Cc2ccc3ccccc3n2)CC1
Show InChI InChI=1S/C21H22N4O/c26-21(23-18-7-2-1-3-8-18)25-14-12-24(13-15-25)16-19-11-10-17-6-4-5-9-20(17)22-19/h1-11H,12-16H2,(H,23,26)
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n/an/a 991n/an/an/an/a7.430



Pfizer



Assay Description
FAAH activity was measured by following the production of ammonia generated from the hydrolysis of oleamide by FAAH. GDH catalyzes the condensation o...


Biochemistry 46: 13019-30 (2007)


Article DOI: 10.1021/bi701378g
BindingDB Entry DOI: 10.7270/Q2VT1QCN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM86627
PNG
(JNK-IN-2)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(cc1)C(=O)Nc1cccc(Nc2nccc(n2)-c2cccnc2)c1
Show InChI InChI=1S/C28H27N7O2/c1-35(2)17-5-9-26(36)31-22-12-10-20(11-13-22)27(37)32-23-7-3-8-24(18-23)33-28-30-16-14-25(34-28)21-6-4-15-29-19-21/h3-16,18-19H,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)/b9-5+
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n/an/a 1.14E+3n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50335380
PNG
(CHEMBL1651525 | N-Pyridin-3-yl-4-(3-{[5-(trifluoro...)
Show SMILES FC(F)(F)c1ccc(-[#8]-c2cccc(\[#6]=[#6]-3\[#6]-[#6]-[#7](-[#6]-[#6]-3)-[#6](=O)-[#7]-c3cccnc3)c2)nc1
Show InChI InChI=1S/C24H21F3N4O2/c25-24(26,27)19-6-7-22(29-15-19)33-21-5-1-3-18(14-21)13-17-8-11-31(12-9-17)23(32)30-20-4-2-10-28-16-20/h1-7,10,13-16H,8-9,11-12H2,(H,30,32)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


ACS Med Chem Lett 2: 91-96 (2011)


Article DOI: 10.1021/ml100190t
BindingDB Entry DOI: 10.7270/Q25X29WM
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50335379
PNG
(CHEMBL1651532 | N-(6-Methylpyridin-3-yl)-4-(3-{[5-...)
Show SMILES [#6]-c1ccc(-[#7]-[#6](=O)-[#7]-2-[#6]-[#6]\[#6](-[#6]-[#6]-2)=[#6]\c2cccc(-[#8]-c3ccc(cn3)C(F)(F)F)c2)cn1
Show InChI InChI=1S/C25H23F3N4O2/c1-17-5-7-21(16-29-17)31-24(33)32-11-9-18(10-12-32)13-19-3-2-4-22(14-19)34-23-8-6-20(15-30-23)25(26,27)28/h2-8,13-16H,9-12H2,1H3,(H,31,33)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


ACS Med Chem Lett 2: 91-96 (2011)


Article DOI: 10.1021/ml100190t
BindingDB Entry DOI: 10.7270/Q25X29WM
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM86629
PNG
(JNK-IN-4)
Show SMILES CN(C)C\C=C\C(=O)NCc1ccc(cc1)C(=O)Nc1cccc(Nc2nccc(n2)-c2cccnc2)c1
Show InChI InChI=1S/C29H29N7O2/c1-36(2)17-5-9-27(37)32-19-21-10-12-22(13-11-21)28(38)33-24-7-3-8-25(18-24)34-29-31-16-14-26(35-29)23-6-4-15-30-20-23/h3-16,18,20H,17,19H2,1-2H3,(H,32,37)(H,33,38)(H,31,34,35)/b9-5+
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n/an/a 2.39E+3n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50335379
PNG
(CHEMBL1651532 | N-(6-Methylpyridin-3-yl)-4-(3-{[5-...)
Show SMILES [#6]-c1ccc(-[#7]-[#6](=O)-[#7]-2-[#6]-[#6]\[#6](-[#6]-[#6]-2)=[#6]\c2cccc(-[#8]-c3ccc(cn3)C(F)(F)F)c2)cn1
Show InChI InChI=1S/C25H23F3N4O2/c1-17-5-7-21(16-29-17)31-24(33)32-11-9-18(10-12-32)13-19-3-2-4-22(14-19)34-23-8-6-20(15-30-23)25(26,27)28/h2-8,13-16H,9-12H2,1H3,(H,31,33)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 uisng testosterone substrate


ACS Med Chem Lett 2: 91-96 (2011)


Article DOI: 10.1021/ml100190t
BindingDB Entry DOI: 10.7270/Q25X29WM
More data for this
Ligand-Target Pair
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