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Compile Data Set for Download or QSAR

Found 148 hits with Last Name = 'miret' and Initial = 'j'   
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
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM23222
PNG
(Oxalamic acid | Oxamate | Oxamate, 3 | Oxamidic Ac...)
Show SMILES NC(=O)C(O)=O
Show InChI InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)
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2.60E+4n/an/an/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human LDH-A


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84796
PNG
(PF-00215924)
Show SMILES Clc1ccc(cc1)-c1c[nH]c(n1)-c1cc2ccccc2cn1
Show InChI InChI=1S/C18H14ClN3/c19-15-7-5-12(6-8-15)17-11-21-18(22-17)16-9-13-3-1-2-4-14(13)10-20-16/h1-8,10-11,16,20H,9H2/q-1/t16-/m0/s1
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n/an/a 1.80n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Inhibition of active p38a MAP kinase by inhibitors was determinedusing a p38a cascade activity assay. A 30-lL reaction mixture wasprepared containing...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84788
PNG
((9a) BIRB796)
Show SMILES Cc1ccc(cc1C(O)=O)C(=O)NC(C)(O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C32H35N6O5/c1-20-11-14-22(17-25(20)29(40)41)28(39)36-32(5,43)33-19-21-12-15-24(16-13-21)38-27(18-26(37-38)31(2,3)4)35-30(42)34-23-9-7-6-8-10-23/h6-18H,19H2,1-5H3,(H,40,41)(H2,34,35,42)(H2,33,36,39,43)
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n/an/a 6n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84786
PNG
((10a) BIRB796)
Show SMILES Cc1cc(ccc1C(O)=O)C(=O)NC(C)(O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C32H35N6O5/c1-20-17-22(13-16-25(20)29(40)41)28(39)36-32(5,43)33-19-21-11-14-24(15-12-21)38-27(18-26(37-38)31(2,3)4)35-30(42)34-23-9-7-6-8-10-23/h6-18H,19H2,1-5H3,(H,40,41)(H2,34,35,42)(H2,33,36,39,43)
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n/an/a 7n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84782
PNG
((5a) BIRB796)
Show SMILES CC(=O)c1cc(ccc1C)C(=O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1cccc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C35H35N5O3/c1-22-13-16-26(19-29(22)23(2)41)33(42)36-21-24-14-17-27(18-15-24)40-32(20-31(39-40)35(3,4)5)38-34(43)37-30-12-8-10-25-9-6-7-11-28(25)30/h6-20H,21H2,1-5H3,(H,36,42)(H2,37,38,43)
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n/an/a 8n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84784
PNG
((6a) BIRB796 | (8a) BIRB796)
Show SMILES Cc1cc(ccc1C(O)=O)C(=O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1cccc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C34H33N5O4/c1-21-18-24(14-17-26(21)32(41)42)31(40)35-20-22-12-15-25(16-13-22)39-30(19-29(38-39)34(2,3)4)37-33(43)36-28-11-7-9-23-8-5-6-10-27(23)28/h5-19H,20H2,1-4H3,(H,35,40)(H,41,42)(H2,36,37,43)
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n/an/a 11n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84785
PNG
((7a) BIRB796)
Show SMILES Cc1ccc(cc1C(O)=O)C(=O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1cccc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C34H33N5O4/c1-21-12-15-24(18-27(21)32(41)42)31(40)35-20-22-13-16-25(17-14-22)39-30(19-29(38-39)34(2,3)4)37-33(43)36-28-11-7-9-23-8-5-6-10-26(23)28/h5-19H,20H2,1-4H3,(H,35,40)(H,41,42)(H2,36,37,43)
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n/an/a 11n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84791
PNG
((11a) BIRB796)
Show SMILES Cc1ccc(cc1C(O)=O)C(=O)NC(=O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C33H38N6O5/c1-21-12-15-23(18-26(21)30(41)42)29(40)37-33(5,6,44)34-20-22-13-16-25(17-14-22)39-28(19-27(38-39)32(2,3)4)36-31(43)35-24-10-8-7-9-11-24/h7-19H,20H2,1-6H3,(H,41,42)(H2,35,36,43)(H2,34,37,40,44)
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n/an/a 11n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Choline kinase alpha


(Homo sapiens (Human))
BDBM50146014
PNG
(CHEMBL3765554)
Show SMILES O[C@@](CCc1ccccc1OC1CCOCC1)(C1CN2CCC1CC2)c1ccccc1 |r,wU:1.1,(.04,-1,;1.1,-1.63,;-.24,-2.39,;-.26,-3.93,;-1.6,-4.68,;-2.93,-3.9,;-4.27,-4.66,;-4.28,-6.2,;-2.96,-6.98,;-1.62,-6.22,;-.29,-7.01,;-.31,-8.55,;1.01,-9.34,;.99,-10.88,;-.36,-11.63,;-1.68,-10.84,;-1.66,-9.3,;2.43,-2.41,;2.41,-4.03,;3.81,-4.83,;5.21,-4.01,;5.21,-2.38,;3.81,-1.57,;3.26,-2.74,;4.33,-3.38,;1.11,-.09,;2.45,.67,;2.47,2.21,;1.14,2.99,;-.2,2.24,;-.22,.7,)|
Show InChI InChI=1/C27H35NO3/c29-27(23-7-2-1-3-8-23,25-20-28-16-11-21(25)12-17-28)15-10-22-6-4-5-9-26(22)31-24-13-18-30-19-14-24/h1-9,21,24-25,29H,10-20H2/t25?,27-/s2
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n/an/a 20n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ChoKalpha using choline as substrate by ultraviolet spectroscopic assay


J Med Chem 59: 671-86 (2016)


BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84789
PNG
((9b) BIRB796)
Show SMILES Cc1ccc(cc1C(O)=O)C(=O)NC(O)(NC(=O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C)C1CCCC1
Show InChI InChI=1S/C38H45N7O6/c1-24-15-18-26(21-30(24)34(47)48)33(46)42-38(51,27-11-9-10-12-27)44-37(5,50)39-23-25-16-19-29(20-17-25)45-32(22-31(43-45)36(2,3)4)41-35(49)40-28-13-7-6-8-14-28/h6-8,13-22,27H,9-12,23H2,1-5H3,(H,47,48)(H2,40,41,49)(H3,39,42,44,46,50,51)
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n/an/a 22n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84784
PNG
((6a) BIRB796 | (8a) BIRB796)
Show SMILES Cc1cc(ccc1C(O)=O)C(=O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1cccc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C34H33N5O4/c1-21-18-24(14-17-26(21)32(41)42)31(40)35-20-22-12-15-25(16-13-22)39-30(19-29(38-39)34(2,3)4)37-33(43)36-28-11-7-9-23-8-5-6-10-27(23)28/h5-19H,20H2,1-4H3,(H,35,40)(H,41,42)(H2,36,37,43)
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n/an/a 25n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84783
PNG
((5b) BIRB796)
Show SMILES CC(=O)c1cc(ccc1C)C(=O)NC(O)(NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1cccc2ccccc12)C(C)(C)C)C1CCCC1
Show InChI InChI=1S/C41H45N6O4/c1-26-17-20-30(23-34(26)27(2)48)38(49)45-41(51,31-13-7-8-14-31)42-25-28-18-21-32(22-19-28)47-37(24-36(46-47)40(3,4)5)44-39(50)43-35-16-10-12-29-11-6-9-15-33(29)35/h6,9-12,15-24,31H,7-8,13-14,25H2,1-5H3,(H2,43,44,50)(H2,42,45,49,51)
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n/an/a 26n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84792
PNG
((11b) BIRB796)
Show SMILES Cc1ccc(cc1C(O)=O)C(=O)[n+]1cccc(c1)C(=O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C36H34N6O5/c1-23-12-15-25(19-29(23)34(45)46)33(44)41-18-8-9-26(22-41)32(43)37-21-24-13-16-28(17-14-24)42-31(20-30(40-42)36(2,3)4)39-35(47)38-27-10-6-5-7-11-27/h5-20,22H,21H2,1-4H3,(H3-,37,38,39,40,43,45,46,47)/p+1
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n/an/a 35n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84790
PNG
((7b) BIRB796)
Show SMILES Cc1ccc(cc1C(O)=O)C(=O)NC(O)(NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1cccc2ccccc12)C(C)(C)C)C1CCCC1
Show InChI InChI=1S/C40H43N6O5/c1-25-16-19-28(22-32(25)37(48)49)36(47)44-40(51,29-12-6-7-13-29)41-24-26-17-20-30(21-18-26)46-35(23-34(45-46)39(2,3)4)43-38(50)42-33-15-9-11-27-10-5-8-14-31(27)33/h5,8-11,14-23,29H,6-7,12-13,24H2,1-4H3,(H,48,49)(H2,42,43,50)(H2,41,44,47,51)
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n/an/a 36n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84794
PNG
((12a) BIRB796)
Show SMILES Cc1cc(ccc1C(O)=O)C(=O)NC(=O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C33H38N6O5/c1-21-18-23(14-17-26(21)30(41)42)29(40)37-33(5,6,44)34-20-22-12-15-25(16-13-22)39-28(19-27(38-39)32(2,3)4)36-31(43)35-24-10-8-7-9-11-24/h7-19H,20H2,1-6H3,(H,41,42)(H2,35,36,43)(H2,34,37,40,44)
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n/an/a 53n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84793
PNG
((12b) BIRB796)
Show SMILES Cc1cc(ccc1C(O)=O)C(=O)[n+]1cccc(c1)C(=O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C36H34N6O5/c1-23-19-25(14-17-29(23)34(45)46)33(44)41-18-8-9-26(22-41)32(43)37-21-24-12-15-28(16-13-24)42-31(20-30(40-42)36(2,3)4)39-35(47)38-27-10-6-5-7-11-27/h5-20,22H,21H2,1-4H3,(H3-,37,38,39,40,43,45,46,47)/p+1
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n/an/a 62n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Choline kinase alpha


(Homo sapiens (Human))
BDBM50145944
PNG
(CHEMBL3763540)
Show SMILES CN1CCCN(Cc2ccc(cc2)-c2ccc(CN3CCCN(C)CC3)cc2C#N)CC1
Show InChI InChI=1S/C27H37N5/c1-29-11-3-13-31(17-15-29)21-23-5-8-25(9-6-23)27-10-7-24(19-26(27)20-28)22-32-14-4-12-30(2)16-18-32/h5-10,19H,3-4,11-18,21-22H2,1-2H3
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n/an/a 66n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled A...


J Med Chem 59: 671-86 (2016)


BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Choline kinase alpha


(Homo sapiens (Human))
BDBM50145946
PNG
(CHEMBL3763931)
Show SMILES CN1CCCN(Cc2ccc(c(F)c2)-c2ccc(CN3CCCN(C)CC3)cc2C#N)CC1
Show InChI InChI=1S/C27H36FN5/c1-30-9-3-11-32(15-13-30)20-22-5-7-25(24(17-22)19-29)26-8-6-23(18-27(26)28)21-33-12-4-10-31(2)14-16-33/h5-8,17-18H,3-4,9-16,20-21H2,1-2H3
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n/an/a 85n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled A...


J Med Chem 59: 671-86 (2016)


BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84796
PNG
(PF-00215924)
Show SMILES Clc1ccc(cc1)-c1c[nH]c(n1)-c1cc2ccccc2cn1
Show InChI InChI=1S/C18H14ClN3/c19-15-7-5-12(6-8-15)17-11-21-18(22-17)16-9-13-3-1-2-4-14(13)10-20-16/h1-8,10-11,16,20H,9H2/q-1/t16-/m0/s1
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n/an/a 110n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50425797
PNG
(CHEMBL2316885)
Show SMILES COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O |r|
Show InChI InChI=1S/C33H32ClFN4O11S/c1-49-27-10-26(21(34)9-23(27)39-28(42)15-51-29-5-3-17(12-38-29)33(47)48)50-14-25(41)31(44)30(43)24(40)13-36-20-7-18(6-19(35)8-20)22-4-2-16(11-37-22)32(45)46/h2-12,24-25,30-31,36,40-41,43-44H,13-15H2,1H3,(H,39,42)(H,45,46)(H,47,48)/t24-,25-,30-,31-/m1/s1
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) by cell based assay


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
Choline kinase alpha


(Homo sapiens (Human))
BDBM50145989
PNG
(CHEMBL3763982)
Show SMILES CN1CCCN(Cc2ccc(cc2)-c2ccc(CN3CCCN(C)CC3)cc2F)CC1
Show InChI InChI=1S/C26H37FN4/c1-28-11-3-13-30(17-15-28)20-22-5-8-24(9-6-22)25-10-7-23(19-26(25)27)21-31-14-4-12-29(2)16-18-31/h5-10,19H,3-4,11-18,20-21H2,1-2H3
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled A...


J Med Chem 59: 671-86 (2016)


BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
C-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM81848
PNG
(Bipiperidinyl carboxylic acid amide, 20)
Show SMILES CCCCOc1ccc(NC(=O)N2CCC(CC2)N2CCCC(C2)C(=O)N2CCN(CC2)c2cccc(C)n2)cc1
Show InChI InChI=1S/C32H46N6O3/c1-3-4-23-41-29-12-10-27(11-13-29)34-32(40)37-17-14-28(15-18-37)38-16-6-8-26(24-38)31(39)36-21-19-35(20-22-36)30-9-5-7-25(2)33-30/h5,7,9-13,26,28H,3-4,6,8,14-24H2,1-2H3,(H,34,40)
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Pfizer



Assay Description
Cell-based assay for CCR4 was developed to screen small-molecule compound library using a Fluorometric Imaging Plate Reader (FlIPR) assay to identify...


Chem Biol Drug Des 70: 268-72 (2007)


Article DOI: 10.1111/j.1747-0285.2007.00551.x
BindingDB Entry DOI: 10.7270/Q2K35S44
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84797
PNG
(PF-00215937 | PF-00215955)
Show SMILES Brc1ccc(cc1)-c1c[nH]c(n1)-c1cc2ccccc2cn1
Show InChI InChI=1S/C18H15BrN3/c19-15-7-5-12(6-8-15)17-11-21-18(22-17)16-9-13-3-1-2-4-14(13)10-20-16/h1-8,10-11,16,20H,9H2,(H,21,22)/t16-/m0/s1
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Pfizer Inc.



Assay Description
Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50425798
PNG
(CHEMBL2316886)
Show SMILES COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O |r|
Show InChI InChI=1S/C33H31ClFN3O12S/c1-48-27-10-26(21(34)9-23(27)38-28(41)15-51-29-5-3-17(12-37-29)33(46)47)50-14-25(40)31(43)30(42)24(39)13-49-20-7-18(6-19(35)8-20)22-4-2-16(11-36-22)32(44)45/h2-12,24-25,30-31,39-40,42-43H,13-15H2,1H3,(H,38,41)(H,44,45)(H,46,47)/t24-,25-,30-,31-/m1/s1
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) in absence of 0.1% Triton


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Choline kinase alpha


(Homo sapiens (Human))
BDBM50145945
PNG
(CHEMBL3764278)
Show SMILES CN1CCCN(Cc2ccc(cc2)-c2ccc(CN3CCCN(C)CC3)c(F)c2F)CC1
Show InChI InChI=1S/C26H36F2N4/c1-29-11-3-13-31(17-15-29)19-21-5-7-22(8-6-21)24-10-9-23(25(27)26(24)28)20-32-14-4-12-30(2)16-18-32/h5-10H,3-4,11-20H2,1-2H3
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled A...


J Med Chem 59: 671-86 (2016)


BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
Choline kinase alpha


(Homo sapiens (Human))
BDBM50145942
PNG
(CHEMBL3765239)
Show SMILES CN1CCCN(Cc2ccc(cc2)-c2ccc(cc2)C(=O)N2CCCN(C)CC2)CC1
Show InChI InChI=1S/C26H36N4O/c1-27-13-3-15-29(19-17-27)21-22-5-7-23(8-6-22)24-9-11-25(12-10-24)26(31)30-16-4-14-28(2)18-20-30/h5-12H,3-4,13-21H2,1-2H3
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled A...


J Med Chem 59: 671-86 (2016)


BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
Choline kinase alpha


(Homo sapiens (Human))
BDBM50146003
PNG
(CHEMBL3763453)
Show SMILES CN1CCCN(Cc2ccc(cc2)-c2cc(F)c(CN3CCCN(C)CC3)c(F)c2)CC1
Show InChI InChI=1S/C26H36F2N4/c1-29-9-3-11-31(15-13-29)19-21-5-7-22(8-6-21)23-17-25(27)24(26(28)18-23)20-32-12-4-10-30(2)14-16-32/h5-8,17-18H,3-4,9-16,19-20H2,1-2H3
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled A...


J Med Chem 59: 671-86 (2016)


BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84786
PNG
((10a) BIRB796)
Show SMILES Cc1cc(ccc1C(O)=O)C(=O)NC(C)(O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C32H35N6O5/c1-20-17-22(13-16-25(20)29(40)41)28(39)36-32(5,43)33-19-21-11-14-24(15-12-21)38-27(18-26(37-38)31(2,3)4)35-30(42)34-23-9-7-6-8-10-23/h6-18H,19H2,1-5H3,(H,40,41)(H2,34,35,42)(H2,33,36,39,43)
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Pfizer Inc.



Assay Description
Inhibition of active p38a MAP kinase by inhibitors was determinedusing a p38a cascade activity assay. A 30-lL reaction mixture wasprepared containing...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Choline kinase alpha


(Homo sapiens (Human))
BDBM50145947
PNG
(CHEMBL3763792)
Show SMILES CN1CCCN(Cc2ccc(cc2)-c2ccc(CN3CCCN(C)CC3)c(Cl)c2)CC1
Show InChI InChI=1S/C26H37ClN4/c1-28-11-3-13-30(17-15-28)20-22-5-7-23(8-6-22)24-9-10-25(26(27)19-24)21-31-14-4-12-29(2)16-18-31/h5-10,19H,3-4,11-18,20-21H2,1-2H3
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled A...


J Med Chem 59: 671-86 (2016)


BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84799
PNG
(PF-04764755)
Show SMILES Brc1ccc(cc1)-c1c[nH]c(n1)-c1cc2ccccc2cn1 |w:12.13|
Show InChI InChI=1S/C18H15BrN3/c19-15-7-5-12(6-8-15)17-11-21-18(22-17)16-9-13-3-1-2-4-14(13)10-20-16/h1-8,10-11,16,20H,9H2,(H,21,22)
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Pfizer Inc.



Assay Description
Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50425798
PNG
(CHEMBL2316886)
Show SMILES COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O |r|
Show InChI InChI=1S/C33H31ClFN3O12S/c1-48-27-10-26(21(34)9-23(27)38-28(41)15-51-29-5-3-17(12-37-29)33(46)47)50-14-25(40)31(43)30(42)24(39)13-49-20-7-18(6-19(35)8-20)22-4-2-16(11-36-22)32(44)45/h2-12,24-25,30-31,39-40,42-43H,13-15H2,1H3,(H,38,41)(H,44,45)(H,46,47)/t24-,25-,30-,31-/m1/s1
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) in presence of 0.1% Triton


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84788
PNG
((9a) BIRB796)
Show SMILES Cc1ccc(cc1C(O)=O)C(=O)NC(C)(O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C32H35N6O5/c1-20-11-14-22(17-25(20)29(40)41)28(39)36-32(5,43)33-19-21-12-15-24(16-13-21)38-27(18-26(37-38)31(2,3)4)35-30(42)34-23-9-7-6-8-10-23/h6-18H,19H2,1-5H3,(H,40,41)(H2,34,35,42)(H2,33,36,39,43)
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Pfizer Inc.



Assay Description
Inhibition of active p38a MAP kinase by inhibitors was determinedusing a p38a cascade activity assay. A 30-lL reaction mixture wasprepared containing...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84784
PNG
((6a) BIRB796 | (8a) BIRB796)
Show SMILES Cc1cc(ccc1C(O)=O)C(=O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1cccc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C34H33N5O4/c1-21-18-24(14-17-26(21)32(41)42)31(40)35-20-22-12-15-25(16-13-22)39-30(19-29(38-39)34(2,3)4)37-33(43)36-28-11-7-9-23-8-5-6-10-27(23)28/h5-19H,20H2,1-4H3,(H,35,40)(H,41,42)(H2,36,37,43)
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Pfizer Inc.



Assay Description
Inhibition of active p38a MAP kinase by inhibitors was determinedusing a p38a cascade activity assay. A 30-lL reaction mixture wasprepared containing...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50425798
PNG
(CHEMBL2316886)
Show SMILES COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O |r|
Show InChI InChI=1S/C33H31ClFN3O12S/c1-48-27-10-26(21(34)9-23(27)38-28(41)15-51-29-5-3-17(12-37-29)33(46)47)50-14-25(40)31(43)30(42)24(39)13-49-20-7-18(6-19(35)8-20)22-4-2-16(11-36-22)32(44)45/h2-12,24-25,30-31,39-40,42-43H,13-15H2,1H3,(H,38,41)(H,44,45)(H,46,47)/t24-,25-,30-,31-/m1/s1
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) by cell based assay


J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Choline kinase alpha


(Homo sapiens (Human))
BDBM50145943
PNG
(CHEMBL3763801)
Show SMILES CN1CCCN(Cc2ccc(cc2)-c2ccc(CN3CCCN(C)CC3)cc2)CC1
Show InChI InChI=1S/C26H38N4/c1-27-13-3-15-29(19-17-27)21-23-5-9-25(10-6-23)26-11-7-24(8-12-26)22-30-16-4-14-28(2)18-20-30/h5-12H,3-4,13-22H2,1-2H3
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled A...


J Med Chem 59: 671-86 (2016)


BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84784
PNG
((6a) BIRB796 | (8a) BIRB796)
Show SMILES Cc1cc(ccc1C(O)=O)C(=O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1cccc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C34H33N5O4/c1-21-18-24(14-17-26(21)32(41)42)31(40)35-20-22-12-15-25(16-13-22)39-30(19-29(38-39)34(2,3)4)37-33(43)36-28-11-7-9-23-8-5-6-10-27(23)28/h5-19H,20H2,1-4H3,(H,35,40)(H,41,42)(H2,36,37,43)
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n/an/a 664n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Inhibition of active p38a MAP kinase by inhibitors was determinedusing a p38a cascade activity assay. A 30-lL reaction mixture wasprepared containing...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84785
PNG
((7a) BIRB796)
Show SMILES Cc1ccc(cc1C(O)=O)C(=O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1cccc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C34H33N5O4/c1-21-12-15-24(18-27(21)32(41)42)31(40)35-20-22-13-16-25(17-14-22)39-30(19-29(38-39)34(2,3)4)37-33(43)36-28-11-7-9-23-8-5-6-10-26(23)28/h5-19H,20H2,1-4H3,(H,35,40)(H,41,42)(H2,36,37,43)
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n/an/a 691n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Inhibition of active p38a MAP kinase by inhibitors was determinedusing a p38a cascade activity assay. A 30-lL reaction mixture wasprepared containing...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Choline kinase alpha


(Homo sapiens (Human))
BDBM50145946
PNG
(CHEMBL3763931)
Show SMILES CN1CCCN(Cc2ccc(c(F)c2)-c2ccc(CN3CCCN(C)CC3)cc2C#N)CC1
Show InChI InChI=1S/C27H36FN5/c1-30-9-3-11-32(15-13-30)20-22-5-7-25(24(17-22)19-29)26-8-6-23(18-27(26)28)21-33-12-4-10-31(2)14-16-33/h5-8,17-18H,3-4,9-16,20-21H2,1-2H3
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n/an/a 750n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ChoKalpha in human MDA-MB-415 cells assessed as reduction in phosphocholine level after 24 hrs by NMR analysis


J Med Chem 59: 671-86 (2016)


BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84789
PNG
((9b) BIRB796)
Show SMILES Cc1ccc(cc1C(O)=O)C(=O)NC(O)(NC(=O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C)C1CCCC1
Show InChI InChI=1S/C38H45N7O6/c1-24-15-18-26(21-30(24)34(47)48)33(46)42-38(51,27-11-9-10-12-27)44-37(5,50)39-23-25-16-19-29(20-17-25)45-32(22-31(43-45)36(2,3)4)41-35(49)40-28-13-7-6-8-14-28/h6-8,13-22,27H,9-12,23H2,1-5H3,(H,47,48)(H2,40,41,49)(H3,39,42,44,46,50,51)
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n/an/a 810n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Inhibition of active p38a MAP kinase by inhibitors was determinedusing a p38a cascade activity assay. A 30-lL reaction mixture wasprepared containing...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84782
PNG
((5a) BIRB796)
Show SMILES CC(=O)c1cc(ccc1C)C(=O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1cccc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C35H35N5O3/c1-22-13-16-26(19-29(22)23(2)41)33(42)36-21-24-14-17-27(18-15-24)40-32(20-31(39-40)35(3,4)5)38-34(43)37-30-12-8-10-25-9-6-7-11-28(25)30/h6-20H,21H2,1-5H3,(H,36,42)(H2,37,38,43)
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n/an/a 933n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Inhibition of active p38a MAP kinase by inhibitors was determinedusing a p38a cascade activity assay. A 30-lL reaction mixture wasprepared containing...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84795
PNG
(CP-232880)
Show SMILES O=S1(=O)Oc2c3ccccc3c3OS(=O)(=O)N=c4ccc(=N1)c2c34 |t:17,21|
Show InChI InChI=1S/C14H6N2O6S2/c17-23(18)15-9-5-6-10-12-11(9)13(21-23)7-3-1-2-4-8(7)14(12)22-24(19,20)16-10/h1-6H
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n/an/a 1.03E+3n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Binding of inhibitors to unactivated p38a that leads to decreasedphosphorylation of p38alpha by MKK6 was determined by measuringthe activated p38alph...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84791
PNG
((11a) BIRB796)
Show SMILES Cc1ccc(cc1C(O)=O)C(=O)NC(=O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C33H38N6O5/c1-21-12-15-23(18-26(21)30(41)42)29(40)37-33(5,6,44)34-20-22-13-16-25(17-14-22)39-28(19-27(38-39)32(2,3)4)36-31(43)35-24-10-8-7-9-11-24/h7-19H,20H2,1-6H3,(H,41,42)(H2,35,36,43)(H2,34,37,40,44)
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n/an/a 1.08E+3n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Inhibition of active p38a MAP kinase by inhibitors was determinedusing a p38a cascade activity assay. A 30-lL reaction mixture wasprepared containing...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84783
PNG
((5b) BIRB796)
Show SMILES CC(=O)c1cc(ccc1C)C(=O)NC(O)(NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1cccc2ccccc12)C(C)(C)C)C1CCCC1
Show InChI InChI=1S/C41H45N6O4/c1-26-17-20-30(23-34(26)27(2)48)38(49)45-41(51,31-13-7-8-14-31)42-25-28-18-21-32(22-19-28)47-37(24-36(46-47)40(3,4)5)44-39(50)43-35-16-10-12-29-11-6-9-15-33(29)35/h6,9-12,15-24,31H,7-8,13-14,25H2,1-5H3,(H2,43,44,50)(H2,42,45,49,51)
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n/an/a 1.11E+3n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Inhibition of active p38a MAP kinase by inhibitors was determinedusing a p38a cascade activity assay. A 30-lL reaction mixture wasprepared containing...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84790
PNG
((7b) BIRB796)
Show SMILES Cc1ccc(cc1C(O)=O)C(=O)NC(O)(NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1cccc2ccccc12)C(C)(C)C)C1CCCC1
Show InChI InChI=1S/C40H43N6O5/c1-25-16-19-28(22-32(25)37(48)49)36(47)44-40(51,29-12-6-7-13-29)41-24-26-17-20-30(21-18-26)46-35(23-34(45-46)39(2,3)4)43-38(50)42-33-15-9-11-27-10-5-8-14-31(27)33/h5,8-11,14-23,29H,6-7,12-13,24H2,1-4H3,(H,48,49)(H2,42,43,50)(H2,41,44,47,51)
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n/an/a 1.13E+3n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Inhibition of active p38a MAP kinase by inhibitors was determinedusing a p38a cascade activity assay. A 30-lL reaction mixture wasprepared containing...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84792
PNG
((11b) BIRB796)
Show SMILES Cc1ccc(cc1C(O)=O)C(=O)[n+]1cccc(c1)C(=O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C36H34N6O5/c1-23-12-15-25(19-29(23)34(45)46)33(44)41-18-8-9-26(22-41)32(43)37-21-24-13-16-28(17-14-24)42-31(20-30(40-42)36(2,3)4)39-35(47)38-27-10-6-5-7-11-27/h5-20,22H,21H2,1-4H3,(H3-,37,38,39,40,43,45,46,47)/p+1
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n/an/a 1.22E+3n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Inhibition of active p38a MAP kinase by inhibitors was determinedusing a p38a cascade activity assay. A 30-lL reaction mixture wasprepared containing...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Choline kinase alpha


(Homo sapiens (Human))
BDBM50145931
PNG
(CHEMBL3764898)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1ccc(CN2CCCN(C)CC2)cc1
Show InChI InChI=1S/C24H34N4/c1-25-12-3-13-27(17-14-25)20-21-4-6-22(7-5-21)23-8-10-24(11-9-23)28-18-15-26(2)16-19-28/h4-11H,3,12-20H2,1-2H3
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n/an/a 1.30E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled A...


J Med Chem 59: 671-86 (2016)


BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
Choline kinase alpha


(Homo sapiens (Human))
BDBM50145939
PNG
(CHEMBL3764767)
Show SMILES COc1ccc(cc1)-c1ccc(CN2CCCN(C)CC2)cc1
Show InChI InChI=1S/C20H26N2O/c1-21-12-3-13-22(15-14-21)16-17-4-6-18(7-5-17)19-8-10-20(23-2)11-9-19/h4-11H,3,12-16H2,1-2H3
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n/an/a 1.43E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled A...


J Med Chem 59: 671-86 (2016)


BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84793
PNG
((12b) BIRB796)
Show SMILES Cc1cc(ccc1C(O)=O)C(=O)[n+]1cccc(c1)C(=O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C36H34N6O5/c1-23-19-25(14-17-29(23)34(45)46)33(44)41-18-8-9-26(22-41)32(43)37-21-24-12-15-28(16-13-24)42-31(20-30(40-42)36(2,3)4)39-35(47)38-27-10-6-5-7-11-27/h5-20,22H,21H2,1-4H3,(H3-,37,38,39,40,43,45,46,47)/p+1
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n/an/a 1.47E+3n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Inhibition of active p38a MAP kinase by inhibitors was determinedusing a p38a cascade activity assay. A 30-lL reaction mixture wasprepared containing...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
Choline kinase alpha


(Homo sapiens (Human))
BDBM50145930
PNG
(CHEMBL3763340)
Show SMILES CN1CCCN(Cc2ccc(cc2)-c2ccccc2)CC1
Show InChI InChI=1S/C19H24N2/c1-20-12-5-13-21(15-14-20)16-17-8-10-19(11-9-17)18-6-3-2-4-7-18/h2-4,6-11H,5,12-16H2,1H3
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n/an/a 1.48E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled A...


J Med Chem 59: 671-86 (2016)


BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM84794
PNG
((12a) BIRB796)
Show SMILES Cc1cc(ccc1C(O)=O)C(=O)NC(=O)NCc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C33H38N6O5/c1-21-18-23(14-17-26(21)30(41)42)29(40)37-33(5,6,44)34-20-22-12-15-25(16-13-22)39-28(19-27(38-39)32(2,3)4)36-31(43)35-24-10-8-7-9-11-24/h7-19H,20H2,1-6H3,(H,41,42)(H2,35,36,43)(H2,34,37,40,44)
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n/an/a 1.59E+3n/an/an/an/a7.525



Pfizer Inc.



Assay Description
Inhibition of active p38a MAP kinase by inhibitors was determinedusing a p38a cascade activity assay. A 30-lL reaction mixture wasprepared containing...


Chem Biol Drug Des 74: 547-59 (2009)


Article DOI: 10.1111/j.1747-0285.2009.00884.x
BindingDB Entry DOI: 10.7270/Q2930RPH
More data for this
Ligand-Target Pair
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