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Compile Data Set for Download or QSAR

Found 72 hits with Last Name = 'silva' and Initial = 't'   
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
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50320887
PNG
(3-(2-Chloro-6-fluoro-benzyl)-5-(2,4-dichlorobenzyl...)
Show SMILES Fc1cccc(Cl)c1CN1C(=O)S\C(=C/c2ccc(Cl)cc2Cl)C1=O
Show InChI InChI=1S/C17H9Cl3FNO2S/c18-10-5-4-9(13(20)7-10)6-15-16(23)22(17(24)25-15)8-11-12(19)2-1-3-14(11)21/h1-7H,8H2/b15-6-
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4.00E+3n/an/an/an/an/an/an/an/a



Universidade Federal de Pernambuco

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from human PPARgamma ligand binding domain expressed in Escherichia coli BL21 after 12 hrs by liquid scintillation ...


Bioorg Med Chem 18: 3805-11 (2010)


Article DOI: 10.1016/j.bmc.2010.04.045
BindingDB Entry DOI: 10.7270/Q28S4Q24
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50320886
PNG
(3-(2-Bromo-benzyl)-5-(4-methanesulfonyl-benzyliden...)
Show SMILES CS(=O)(=O)c1ccc(\C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc1
Show InChI InChI=1S/C18H14BrNO4S2/c1-26(23,24)14-8-6-12(7-9-14)10-16-17(21)20(18(22)25-16)11-13-4-2-3-5-15(13)19/h2-10H,11H2,1H3/b16-10-
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7.30E+3n/an/an/an/an/an/an/an/a



Universidade Federal de Pernambuco

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from human PPARgamma ligand binding domain expressed in Escherichia coli BL21 after 12 hrs by liquid scintillation ...


Bioorg Med Chem 18: 3805-11 (2010)


Article DOI: 10.1016/j.bmc.2010.04.045
BindingDB Entry DOI: 10.7270/Q28S4Q24
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50320884
PNG
(3-(3-Chloro-benzyl)-5-(4-methanesulfonyl-benzylide...)
Show SMILES CS(=O)(=O)c1ccc(\C=C2/SC(=O)N(Cc3cccc(Cl)c3)C2=O)cc1
Show InChI InChI=1S/C18H14ClNO4S2/c1-26(23,24)15-7-5-12(6-8-15)10-16-17(21)20(18(22)25-16)11-13-3-2-4-14(19)9-13/h2-10H,11H2,1H3/b16-10-
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4.30E+4n/an/an/an/an/an/an/an/a



Universidade Federal de Pernambuco

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from human PPARgamma ligand binding domain expressed in Escherichia coli BL21 after 12 hrs by liquid scintillation ...


Bioorg Med Chem 18: 3805-11 (2010)


Article DOI: 10.1016/j.bmc.2010.04.045
BindingDB Entry DOI: 10.7270/Q28S4Q24
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50320885
PNG
(5-Bipheny-4-ylmethylene-3-(3-chloro-benzyl)-thiazo...)
Show SMILES Clc1cccc(CN2C(=O)S\C(=C/c3ccc(cc3)-c3ccccc3)C2=O)c1
Show InChI InChI=1S/C23H16ClNO2S/c24-20-8-4-5-17(13-20)15-25-22(26)21(28-23(25)27)14-16-9-11-19(12-10-16)18-6-2-1-3-7-18/h1-14H,15H2/b21-14-
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4.36E+4n/an/an/an/an/an/an/an/a



Universidade Federal de Pernambuco

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from human PPARgamma ligand binding domain expressed in Escherichia coli BL21 after 12 hrs by liquid scintillation ...


Bioorg Med Chem 18: 3805-11 (2010)


Article DOI: 10.1016/j.bmc.2010.04.045
BindingDB Entry DOI: 10.7270/Q28S4Q24
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50440019
PNG
(CHEMBL2425654)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1nnc2ccccc12 |r,wU:4.7,wD:1.0,(2.77,-16.29,;4.12,-17.05,;4.13,-18.6,;5.48,-19.36,;6.8,-18.58,;6.79,-17.04,;5.47,-16.28,;8.15,-19.35,;9.49,-18.57,;9.49,-17.03,;10.83,-16.26,;12.15,-17.02,;12.16,-18.57,;10.83,-19.34,;13.49,-19.34,;14.91,-18.78,;15.89,-19.97,;15.06,-21.27,;15.46,-22.75,;14.39,-23.83,;12.88,-23.42,;12.49,-21.97,;13.58,-20.87,)|
Show InChI InChI=1S/C16H18N6O/c23-12-7-5-11(6-8-12)18-16-17-10-9-15(19-16)22-14-4-2-1-3-13(14)20-21-22/h1-4,9-12,23H,5-8H2,(H,17,18,19)/t11-,12-
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n/an/a 7.80n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM15579
PNG
(CHEMBL972 | DEPRENYL | L-Deprenyl | N-methyl-N-[(2...)
Show SMILES C[C@H](Cc1ccccc1)N(C)CC#C |r|
Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method


J Med Chem 54: 5165-73 (2011)


Article DOI: 10.1021/jm2004267
BindingDB Entry DOI: 10.7270/Q20865PP
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50440017
PNG
(CHEMBL2425651)
Show SMILES CC(=O)N[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1nnc2ccccc12 |r,wU:7.10,wD:4.3,(22.14,-19.72,;22.13,-18.18,;20.79,-17.42,;23.46,-17.4,;24.81,-18.17,;24.83,-19.72,;26.17,-20.47,;27.5,-19.7,;27.49,-18.16,;26.16,-17.39,;28.85,-20.47,;30.19,-19.68,;30.19,-18.14,;31.53,-17.37,;32.86,-18.13,;32.86,-19.68,;31.53,-20.45,;34.2,-20.45,;35.62,-19.9,;36.6,-21.09,;35.77,-22.38,;36.17,-23.87,;35.1,-24.95,;33.59,-24.54,;33.19,-23.09,;34.28,-21.99,)|
Show InChI InChI=1S/C18H21N7O/c1-12(26)20-13-6-8-14(9-7-13)21-18-19-11-10-17(22-18)25-16-5-3-2-4-15(16)23-24-25/h2-5,10-11,13-14H,6-9H2,1H3,(H,20,26)(H,19,21,22)/t13-,14-
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n/an/a 39n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50350110
PNG
(CHEMBL1814068)
Show SMILES Clc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1
Show InChI InChI=1S/C16H10ClNO3/c17-10-5-7-11(8-6-10)18-16(20)13-9-21-14-4-2-1-3-12(14)15(13)19/h1-9H,(H,18,20)
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n/an/a 63n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method


J Med Chem 54: 5165-73 (2011)


Article DOI: 10.1021/jm2004267
BindingDB Entry DOI: 10.7270/Q20865PP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50350111
PNG
(CHEMBL1814064)
Show SMILES Oc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1
Show InChI InChI=1S/C16H11NO4/c18-11-7-5-10(6-8-11)17-16(20)13-9-21-14-4-2-1-3-12(14)15(13)19/h1-9,18H,(H,17,20)
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n/an/a 64n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method


J Med Chem 54: 5165-73 (2011)


Article DOI: 10.1021/jm2004267
BindingDB Entry DOI: 10.7270/Q20865PP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50350112
PNG
(CHEMBL1814065)
Show SMILES COc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1O
Show InChI InChI=1S/C17H13NO5/c1-22-15-7-6-10(8-13(15)19)18-17(21)12-9-23-14-5-3-2-4-11(14)16(12)20/h2-9,19H,1H3,(H,18,21)
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n/an/a 76n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method


J Med Chem 54: 5165-73 (2011)


Article DOI: 10.1021/jm2004267
BindingDB Entry DOI: 10.7270/Q20865PP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50350113
PNG
(CHEMBL1814070)
Show SMILES FC(F)(F)c1ccc(NC(=O)c2coc3ccccc3c2=O)cc1
Show InChI InChI=1S/C17H10F3NO3/c18-17(19,20)10-5-7-11(8-6-10)21-16(23)13-9-24-14-4-2-1-3-12(14)15(13)22/h1-9H,(H,21,23)
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n/an/a 110n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method


J Med Chem 54: 5165-73 (2011)


Article DOI: 10.1021/jm2004267
BindingDB Entry DOI: 10.7270/Q20865PP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50350114
PNG
(CHEMBL1814066)
Show SMILES Oc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1O
Show InChI InChI=1S/C16H11NO5/c18-12-6-5-9(7-13(12)19)17-16(21)11-8-22-14-4-2-1-3-10(14)15(11)20/h1-8,18-19H,(H,17,21)
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n/an/a 160n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method


J Med Chem 54: 5165-73 (2011)


Article DOI: 10.1021/jm2004267
BindingDB Entry DOI: 10.7270/Q20865PP
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50262376
PNG
(6-((7-(3-chlorobenzyl)benzofuran-5-yl)methyl)pyrid...)
Show SMILES Clc1cccc(Cc2cc(Cc3ccc(=O)[nH]n3)cc3ccoc23)c1
Show InChI InChI=1S/C20H15ClN2O2/c21-17-3-1-2-13(11-17)8-16-10-14(9-15-6-7-25-20(15)16)12-18-4-5-19(24)23-22-18/h1-7,9-11H,8,12H2,(H,23,24)
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n/an/a 180n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4352-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.072
BindingDB Entry DOI: 10.7270/Q2XK8FC6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50350115
PNG
(CHEMBL1814057)
Show SMILES Oc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1O
Show InChI InChI=1S/C16H11NO5/c18-11-6-5-9(7-13(11)20)17-16(21)15-8-12(19)10-3-1-2-4-14(10)22-15/h1-8,18,20H,(H,17,21)
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n/an/a 190n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of human MAO-A assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method


J Med Chem 54: 5165-73 (2011)


Article DOI: 10.1021/jm2004267
BindingDB Entry DOI: 10.7270/Q20865PP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50333651
PNG
(4-oxo-N-phenyl-4H-chromene-3-carboxamide | CHEMBL1...)
Show SMILES O=C(Nc1ccccc1)c1coc2ccccc2c1=O
Show InChI InChI=1S/C16H11NO3/c18-15-12-8-4-5-9-14(12)20-10-13(15)16(19)17-11-6-2-1-3-7-11/h1-10H,(H,17,19)
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n/an/a 400n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method


J Med Chem 54: 5165-73 (2011)


Article DOI: 10.1021/jm2004267
BindingDB Entry DOI: 10.7270/Q20865PP
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50262377
PNG
(6-((7-(3-chlorophenoxy)benzofuran-5-yl)methyl)pyri...)
Show SMILES Clc1cccc(Oc2cc(Cc3ccc(=O)[nH]n3)cc3ccoc23)c1
Show InChI InChI=1S/C19H13ClN2O3/c20-14-2-1-3-16(11-14)25-17-10-12(8-13-6-7-24-19(13)17)9-15-4-5-18(23)22-21-15/h1-8,10-11H,9H2,(H,22,23)
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n/an/a 410n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4352-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.072
BindingDB Entry DOI: 10.7270/Q2XK8FC6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50350114
PNG
(CHEMBL1814066)
Show SMILES Oc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1O
Show InChI InChI=1S/C16H11NO5/c18-12-6-5-9(7-13(12)19)17-16(21)11-8-22-14-4-2-1-3-10(14)15(11)20/h1-8,18-19H,(H,17,21)
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n/an/a 430n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of human MAO-A assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method


J Med Chem 54: 5165-73 (2011)


Article DOI: 10.1021/jm2004267
BindingDB Entry DOI: 10.7270/Q20865PP
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50262375
PNG
(6-((7-(3-chlorobenzoyl)benzofuran-5-yl)methyl)pyri...)
Show SMILES Clc1cccc(c1)C(=O)c1cc(Cc2ccc(=O)[nH]n2)cc2ccoc12
Show InChI InChI=1S/C20H13ClN2O3/c21-15-3-1-2-13(11-15)19(25)17-10-12(8-14-6-7-26-20(14)17)9-16-4-5-18(24)23-22-16/h1-8,10-11H,9H2,(H,23,24)
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n/an/a 600n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4352-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.072
BindingDB Entry DOI: 10.7270/Q2XK8FC6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50350116
PNG
(CHEMBL1814072)
Show SMILES O=C(NC1CCCCC1)c1coc2ccccc2c1=O
Show InChI InChI=1S/C16H17NO3/c18-15-12-8-4-5-9-14(12)20-10-13(15)16(19)17-11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2,(H,17,19)
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n/an/a 930n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method


J Med Chem 54: 5165-73 (2011)


Article DOI: 10.1021/jm2004267
BindingDB Entry DOI: 10.7270/Q20865PP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50350117
PNG
(CHEMBL1814069)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1
Show InChI InChI=1S/C17H10F3NO4/c18-17(19,20)25-11-7-5-10(6-8-11)21-16(23)13-9-24-14-4-2-1-3-12(14)15(13)22/h1-9H,(H,21,23)
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Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method


J Med Chem 54: 5165-73 (2011)


Article DOI: 10.1021/jm2004267
BindingDB Entry DOI: 10.7270/Q20865PP
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM50440020
PNG
(CHEMBL2425655)
Show SMILES CS(=O)(=O)N[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1nnc2ccccc12 |r,wU:8.11,wD:5.4,(4.67,-9.66,;3.88,-8.32,;3.09,-6.98,;2.54,-9.1,;5.22,-7.53,;6.57,-8.3,;6.58,-9.85,;7.92,-10.61,;9.25,-9.83,;9.24,-8.29,;7.92,-7.53,;10.6,-10.6,;11.94,-9.82,;11.94,-8.28,;13.27,-7.51,;14.6,-8.27,;14.6,-9.82,;13.28,-10.59,;15.94,-10.58,;17.36,-10.03,;18.33,-11.22,;17.5,-12.52,;17.91,-14,;16.83,-15.08,;15.33,-14.67,;14.94,-13.22,;16.02,-12.12,)|
Show InChI InChI=1S/C17H21N7O2S/c1-27(25,26)22-13-8-6-12(7-9-13)19-17-18-11-10-16(20-17)24-15-5-3-2-4-14(15)21-23-24/h2-5,10-13,22H,6-9H2,1H3,(H,18,19,20)/t12-,13-
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Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human recombinant human CDK1/GST-tagged cyclin B expressed in baculovirus infected insect cells assessed as inhibition of 6XHis-tagged ...


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50350118
PNG
(CHEMBL1814067)
Show SMILES COc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1OC
Show InChI InChI=1S/C18H15NO5/c1-22-15-8-7-11(9-16(15)23-2)19-18(21)13-10-24-14-6-4-3-5-12(14)17(13)20/h3-10H,1-2H3,(H,19,21)
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n/an/a 2.33E+3n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method


J Med Chem 54: 5165-73 (2011)


Article DOI: 10.1021/jm2004267
BindingDB Entry DOI: 10.7270/Q20865PP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50350115
PNG
(CHEMBL1814057)
Show SMILES Oc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1O
Show InChI InChI=1S/C16H11NO5/c18-11-6-5-9(7-13(11)20)17-16(21)15-8-12(19)10-3-1-2-4-14(10)22-15/h1-8,18,20H,(H,17,21)
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n/an/a 2.66E+3n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method


J Med Chem 54: 5165-73 (2011)


Article DOI: 10.1021/jm2004267
BindingDB Entry DOI: 10.7270/Q20865PP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50350111
PNG
(CHEMBL1814064)
Show SMILES Oc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1
Show InChI InChI=1S/C16H11NO4/c18-11-7-5-10(6-8-11)17-16(20)13-9-21-14-4-2-1-3-12(14)15(13)19/h1-9,18H,(H,17,20)
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n/an/a 4.76E+3n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of human MAO-A assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method


J Med Chem 54: 5165-73 (2011)


Article DOI: 10.1021/jm2004267
BindingDB Entry DOI: 10.7270/Q20865PP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM29136
PNG
(CHEMBL92401 | Euphozid | Iprazid | Iproniazid)
Show SMILES CC(C)NNC(=O)c1ccncc1
Show InChI InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)
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n/an/a 6.56E+3n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of human MAO-A assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method


J Med Chem 54: 5165-73 (2011)


Article DOI: 10.1021/jm2004267
BindingDB Entry DOI: 10.7270/Q20865PP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM29136
PNG
(CHEMBL92401 | Euphozid | Iprazid | Iproniazid)
Show SMILES CC(C)NNC(=O)c1ccncc1
Show InChI InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)
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n/an/a 7.54E+3n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method


J Med Chem 54: 5165-73 (2011)


Article DOI: 10.1021/jm2004267
BindingDB Entry DOI: 10.7270/Q20865PP
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50262487
PNG
(3-(6-chloro-2-fluoro-3-((5-methyl-6-oxo-1,6-dihydr...)
Show SMILES Cc1cc(Cc2ccc(Cl)c(Oc3cc(F)cc(c3)C#N)c2F)n[nH]c1=O
Show InChI InChI=1S/C19H12ClF2N3O2/c1-10-4-14(24-25-19(10)26)7-12-2-3-16(20)18(17(12)22)27-15-6-11(9-23)5-13(21)8-15/h2-6,8H,7H2,1H3,(H,25,26)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 18: 4352-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.072
BindingDB Entry DOI: 10.7270/Q2XK8FC6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50350112
PNG
(CHEMBL1814065)
Show SMILES COc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1O
Show InChI InChI=1S/C17H13NO5/c1-22-15-7-6-10(8-13(15)19)18-17(21)12-9-23-14-5-3-2-4-11(14)16(12)20/h2-9,19H,1H3,(H,18,21)
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n/an/a 8.34E+3n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of human MAO-A assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method


J Med Chem 54: 5165-73 (2011)


Article DOI: 10.1021/jm2004267
BindingDB Entry DOI: 10.7270/Q20865PP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50350119
PNG
(CHEMBL1814071)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)c2coc3ccccc3c2=O)cc1
Show InChI InChI=1S/C16H10N2O5/c19-15-12-3-1-2-4-14(12)23-9-13(15)16(20)17-10-5-7-11(8-6-10)18(21)22/h1-9H,(H,17,20)
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Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of human MAO-A assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method


J Med Chem 54: 5165-73 (2011)


Article DOI: 10.1021/jm2004267
BindingDB Entry DOI: 10.7270/Q20865PP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50350119
PNG
(CHEMBL1814071)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)c2coc3ccccc3c2=O)cc1
Show InChI InChI=1S/C16H10N2O5/c19-15-12-3-1-2-4-14(12)23-9-13(15)16(20)17-10-5-7-11(8-6-10)18(21)22/h1-9H,(H,17,20)
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Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method


J Med Chem 54: 5165-73 (2011)


Article DOI: 10.1021/jm2004267
BindingDB Entry DOI: 10.7270/Q20865PP
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50262487
PNG
(3-(6-chloro-2-fluoro-3-((5-methyl-6-oxo-1,6-dihydr...)
Show SMILES Cc1cc(Cc2ccc(Cl)c(Oc3cc(F)cc(c3)C#N)c2F)n[nH]c1=O
Show InChI InChI=1S/C19H12ClF2N3O2/c1-10-4-14(24-25-19(10)26)7-12-2-3-16(20)18(17(12)22)27-15-6-11(9-23)5-13(21)8-15/h2-6,8H,7H2,1H3,(H,25,26)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


Bioorg Med Chem Lett 18: 4352-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.072
BindingDB Entry DOI: 10.7270/Q2XK8FC6
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50262487
PNG
(3-(6-chloro-2-fluoro-3-((5-methyl-6-oxo-1,6-dihydr...)
Show SMILES Cc1cc(Cc2ccc(Cl)c(Oc3cc(F)cc(c3)C#N)c2F)n[nH]c1=O
Show InChI InChI=1S/C19H12ClF2N3O2/c1-10-4-14(24-25-19(10)26)7-12-2-3-16(20)18(17(12)22)27-15-6-11(9-23)5-13(21)8-15/h2-6,8H,7H2,1H3,(H,25,26)
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n/an/a 2.40E+4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 (unknown origin)


Bioorg Med Chem Lett 18: 4352-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.072
BindingDB Entry DOI: 10.7270/Q2XK8FC6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50350120
PNG
(CHEMBL1814073)
Show SMILES CCCNC(=O)c1coc2ccccc2c1=O
Show InChI InChI=1S/C13H13NO3/c1-2-7-14-13(16)10-8-17-11-6-4-3-5-9(11)12(10)15/h3-6,8H,2,7H2,1H3,(H,14,16)
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n/an/a 3.77E+4n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method


J Med Chem 54: 5165-73 (2011)


Article DOI: 10.1021/jm2004267
BindingDB Entry DOI: 10.7270/Q20865PP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50350121
PNG
(CHEMBL1814055)
Show SMILES Oc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1
Show InChI InChI=1S/C16H11NO4/c18-11-7-5-10(6-8-11)17-16(20)15-9-13(19)12-3-1-2-4-14(12)21-15/h1-9,18H,(H,17,20)
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n/an/a 4.19E+4n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method


J Med Chem 54: 5165-73 (2011)


Article DOI: 10.1021/jm2004267
BindingDB Entry DOI: 10.7270/Q20865PP
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262487
PNG
(3-(6-chloro-2-fluoro-3-((5-methyl-6-oxo-1,6-dihydr...)
Show SMILES Cc1cc(Cc2ccc(Cl)c(Oc3cc(F)cc(c3)C#N)c2F)n[nH]c1=O
Show InChI InChI=1S/C19H12ClF2N3O2/c1-10-4-14(24-25-19(10)26)7-12-2-3-16(20)18(17(12)22)27-15-6-11(9-23)5-13(21)8-15/h2-6,8H,7H2,1H3,(H,25,26)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 18: 4352-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.072
BindingDB Entry DOI: 10.7270/Q2XK8FC6
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50262487
PNG
(3-(6-chloro-2-fluoro-3-((5-methyl-6-oxo-1,6-dihydr...)
Show SMILES Cc1cc(Cc2ccc(Cl)c(Oc3cc(F)cc(c3)C#N)c2F)n[nH]c1=O
Show InChI InChI=1S/C19H12ClF2N3O2/c1-10-4-14(24-25-19(10)26)7-12-2-3-16(20)18(17(12)22)27-15-6-11(9-23)5-13(21)8-15/h2-6,8H,7H2,1H3,(H,25,26)
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 18: 4352-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.072
BindingDB Entry DOI: 10.7270/Q2XK8FC6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50350121
PNG
(CHEMBL1814055)
Show SMILES Oc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1
Show InChI InChI=1S/C16H11NO4/c18-11-7-5-10(6-8-11)17-16(20)15-9-13(19)12-3-1-2-4-14(12)21-15/h1-9,18H,(H,17,20)
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n/an/a 6.52E+4n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of human MAO-A assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method


J Med Chem 54: 5165-73 (2011)


Article DOI: 10.1021/jm2004267
BindingDB Entry DOI: 10.7270/Q20865PP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM15579
PNG
(CHEMBL972 | DEPRENYL | L-Deprenyl | N-methyl-N-[(2...)
Show SMILES C[C@H](Cc1ccccc1)N(C)CC#C |r|
Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1
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n/an/a 6.87E+4n/an/an/an/an/an/a



Universidade do Porto

Curated by ChEMBL


Assay Description
Inhibition of human MAO-A assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method


J Med Chem 54: 5165-73 (2011)


Article DOI: 10.1021/jm2004267
BindingDB Entry DOI: 10.7270/Q20865PP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 6.80E+3n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to PDGFRB (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase NEK7


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 6.90E+3n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to NEK7 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek5


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 1.40E+3n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to NEK5 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek1


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 4.00E+3n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to NEK1 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 2.10E+3n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to MKNK1 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 6


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 310n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to MEK6 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 4


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 390n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to MEK4 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Chaperone activity of bc1 complex-like, mitochondrial


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 490n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to ADCK3 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 870n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to LIMK1 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 15


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/an/a 650n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to ERK8 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Extracellular signal-regulated kinase 5 (ERK5)


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
PDB

UniProtKB/SwissProt

antibodypedia
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n/an/an/a 1.50E+3n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to ERK5 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 4


(Homo sapiens (Human))
BDBM50440018
PNG
(CHEMBL2425628)
Show SMILES CS(=O)(=O)CCCOc1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCC(O)CC2)n1 |r,wU:23.24,wD:26.31,(28.71,-17.43,;28.01,-18.78,;27.59,-20.26,;29.41,-19.4,;26.53,-18.36,;26.13,-16.88,;24.65,-16.47,;24.27,-14.99,;22.78,-14.58,;21.71,-15.67,;20.2,-15.25,;19.81,-13.8,;20.9,-12.71,;20.81,-11.17,;22.23,-10.62,;23.2,-11.81,;22.38,-13.1,;19.48,-10.41,;19.47,-8.86,;18.15,-8.1,;16.81,-8.87,;16.81,-10.41,;15.47,-11.19,;14.13,-10.42,;12.8,-11.2,;11.46,-10.44,;11.44,-8.89,;12.79,-8.11,;14.12,-8.88,;10.09,-8.13,;10.08,-6.58,;8.76,-8.89,;7.43,-8.12,;6.1,-8.9,;6.1,-10.44,;4.77,-11.21,;7.43,-11.21,;8.76,-10.44,;18.15,-11.18,)|
Show InChI InChI=1S/C28H37N5O5S/c1-39(36,37)19-3-18-38-25-5-2-4-24-23(25)13-17-33(24)26-10-14-29-28(31-26)30-21-8-6-20(7-9-21)27(35)32-15-11-22(34)12-16-32/h2,4-5,10,13-14,17,20-22,34H,3,6-9,11-12,15-16,18-19H2,1H3,(H,29,30,31)/t20-,21-
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.10E+4n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Binding affinity to ERK4 (unknown origin)


Bioorg Med Chem Lett 23: 1486-92 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.047
BindingDB Entry DOI: 10.7270/Q20003HK
More data for this
Ligand-Target Pair
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