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Compile Data Set for Download or QSAR

Found 297 hits with Last Name = 'mcdonald' and Initial = 'ob'   
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
Aurora kinase B


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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0.380n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of human Aurora B ATP binding site by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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0.380n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora B ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.600n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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1.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of human Aurora C ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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1.80n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora B ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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4.60n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora C ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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490n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of human Aurora A ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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492n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase alpha (PI4KA)


(Homo sapiens (Human))
BDBM50448085
PNG
(CHEMBL3121323)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1cccnc1)-c1ccc2nc(N)n(-c3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C25H20N6O4S/c1-35-23-22(30-36(33,34)19-8-5-11-27-15-19)13-17(14-28-23)16-9-10-21-20(12-16)24(32)31(25(26)29-21)18-6-3-2-4-7-18/h2-15,30H,1H3,(H2,26,29)
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n/an/a 0.316n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by s...


J Med Chem 57: 2091-106 (2014)


Article DOI: 10.1021/jm400781h
BindingDB Entry DOI: 10.7270/Q2WH2RG0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase alpha (PI4KA)


(Homo sapiens (Human))
BDBM50448094
PNG
(CHEMBL3121314)
Show SMILES Nc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nc(N)n(-c3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C25H18F2N6O3S/c26-16-7-9-22(19(27)12-16)37(35,36)32-21-11-15(13-30-23(21)28)14-6-8-20-18(10-14)24(34)33(25(29)31-20)17-4-2-1-3-5-17/h1-13,32H,(H2,28,30)(H2,29,31)
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n/an/a 0.794n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by s...


J Med Chem 57: 2091-106 (2014)


Article DOI: 10.1021/jm400781h
BindingDB Entry DOI: 10.7270/Q2WH2RG0
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50256016
PNG
(CHEMBL475768 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
Show InChI InChI=1S/C27H24ClFN4O4S2/c1-39(34,35)10-9-30-14-20-6-8-24(37-20)25-13-22-26(38-25)27(32-16-31-22)33-19-5-7-23(21(28)12-19)36-15-17-3-2-4-18(29)11-17/h2-8,11-13,16,30H,9-10,14-15H2,1H3,(H,31,32,33)
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 19: 817-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.011
BindingDB Entry DOI: 10.7270/Q2TH8NNN
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50241089
PNG
(2-(ethyl(3-(4-(5-(2-(3-fluorophenylamino)-2-oxoeth...)
Show SMILES CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1)CCOP(O)(O)=O
Show InChI InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)
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n/an/a<1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora B ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase alpha (PI4KA)


(Homo sapiens (Human))
BDBM50448086
PNG
(CHEMBL3121322)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(cc1)C#N)-c1ccc2nc(N)n(-c3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C27H20N6O4S/c1-37-25-24(32-38(35,36)21-10-7-17(15-28)8-11-21)14-19(16-30-25)18-9-12-23-22(13-18)26(34)33(27(29)31-23)20-5-3-2-4-6-20/h2-14,16,32H,1H3,(H2,29,31)
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by s...


J Med Chem 57: 2091-106 (2014)


Article DOI: 10.1021/jm400781h
BindingDB Entry DOI: 10.7270/Q2WH2RG0
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316497
PNG
(CHEMBL1097106 | N-{4-[1-(2,3-Dihydroxypropyl)-4-(1...)
Show SMILES OCC(O)Cn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C26H24N6O3/c33-16-20(34)14-32-15-23(21-10-12-27-25-22(21)11-13-28-25)24(31-32)17-6-8-19(9-7-17)30-26(35)29-18-4-2-1-3-5-18/h1-13,15,20,33-34H,14,16H2,(H,27,28)(H2,29,30,35)
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase alpha (PI4KA)


(Homo sapiens (Human))
BDBM50448089
PNG
(CHEMBL3121319)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccccc1C)-c1ccc2nc(N)n(-c3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C27H23N5O4S/c1-17-8-6-7-11-24(17)37(34,35)31-23-15-19(16-29-25(23)36-2)18-12-13-22-21(14-18)26(33)32(27(28)30-22)20-9-4-3-5-10-20/h3-16,31H,1-2H3,(H2,28,30)
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by s...


J Med Chem 57: 2091-106 (2014)


Article DOI: 10.1021/jm400781h
BindingDB Entry DOI: 10.7270/Q2WH2RG0
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316473
PNG
(4-[3-(4-N-Ethylcarbamylaminophenyl)-1-ethyl-1H-pyr...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nn(CC)cc1-c1ccnc2[nH]c(cc12)-c1cccc(CN2CCCC2)c1
Show InChI InChI=1S/C32H35N7O/c1-3-33-32(40)35-25-12-10-23(11-13-25)30-28(21-39(4-2)37-30)26-14-15-34-31-27(26)19-29(36-31)24-9-7-8-22(18-24)20-38-16-5-6-17-38/h7-15,18-19,21H,3-6,16-17,20H2,1-2H3,(H,34,36)(H2,33,35,40)
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n/an/a 1.40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316475
PNG
(CHEMBL1097191 | N-Ethyl-N'-[4-(1-ethyl-4-{2-[4-(1-...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nn(CC)cc1-c1ccnc2[nH]c(cc12)-c1ccc(CN2CCCC2)cc1
Show InChI InChI=1S/C32H35N7O/c1-3-33-32(40)35-25-13-11-24(12-14-25)30-28(21-39(4-2)37-30)26-15-16-34-31-27(26)19-29(36-31)23-9-7-22(8-10-23)20-38-17-5-6-18-38/h7-16,19,21H,3-6,17-18,20H2,1-2H3,(H,34,36)(H2,33,35,40)
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n/an/a 1.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase alpha (PI4KA)


(Homo sapiens (Human))
BDBM50448096
PNG
(CHEMBL3121334)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nc(N)n(-c3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C26H19F2N5O4S/c1-37-24-22(32-38(35,36)23-10-8-17(27)13-20(23)28)12-16(14-30-24)15-7-9-21-19(11-15)25(34)33(26(29)31-21)18-5-3-2-4-6-18/h2-14,32H,1H3,(H2,29,31)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by s...


J Med Chem 57: 2091-106 (2014)


Article DOI: 10.1021/jm400781h
BindingDB Entry DOI: 10.7270/Q2WH2RG0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase alpha (PI4KA)


(Homo sapiens (Human))
BDBM50448103
PNG
(CHEMBL3121327)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2ncnc(N3CCOCC3)c2c1
Show InChI InChI=1S/C24H21F2N5O4S/c1-34-24-21(30-36(32,33)22-5-3-17(25)12-19(22)26)11-16(13-27-24)15-2-4-20-18(10-15)23(29-14-28-20)31-6-8-35-9-7-31/h2-5,10-14,30H,6-9H2,1H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by s...


J Med Chem 57: 2091-106 (2014)


Article DOI: 10.1021/jm400781h
BindingDB Entry DOI: 10.7270/Q2WH2RG0
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316471
PNG
(4-[3-(4-N-Ethylcarbamylaminophenyl)-1-ethyl-1H-pyr...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nn(CC)cc1-c1ccnc2[nH]c(cc12)-c1ccc(CN(C)C)cc1
Show InChI InChI=1S/C30H33N7O/c1-5-31-30(38)33-23-13-11-22(12-14-23)28-26(19-37(6-2)35-28)24-15-16-32-29-25(24)17-27(34-29)21-9-7-20(8-10-21)18-36(3)4/h7-17,19H,5-6,18H2,1-4H3,(H,32,34)(H2,31,33,38)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316498
PNG
(CHEMBL1097454 | N-{4-[1-(3-Hydroxypropyl)-4-(1H-py...)
Show SMILES OCCCn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C26H24N6O2/c33-16-4-15-32-17-23(21-11-13-27-25-22(21)12-14-28-25)24(31-32)18-7-9-20(10-8-18)30-26(34)29-19-5-2-1-3-6-19/h1-3,5-14,17,33H,4,15-16H2,(H,27,28)(H2,29,30,34)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50256032
PNG
(CHEMBL475594 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...)
Show SMILES CN(C)Cc1ccc(o1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
Show InChI InChI=1S/C26H22ClFN4O2S/c1-32(2)13-19-7-9-23(34-19)24-12-21-25(35-24)26(30-15-29-21)31-18-6-8-22(20(27)11-18)33-14-16-4-3-5-17(28)10-16/h3-12,15H,13-14H2,1-2H3,(H,29,30,31)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 19: 817-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.011
BindingDB Entry DOI: 10.7270/Q2TH8NNN
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316492
PNG
(1-(4-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C25H22N6O/c1-2-31-16-22(20-12-14-26-24-21(20)13-15-27-24)23(30-31)17-8-10-19(11-9-17)29-25(32)28-18-6-4-3-5-7-18/h3-16H,2H2,1H3,(H,26,27)(H2,28,29,32)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316474
PNG
(4-[3-(4-N,N-Dimethylcarbamylaminophenyl)-1-ethyl-1...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN2CCCC2)c1
Show InChI InChI=1S/C32H35N7O/c1-4-39-21-28(30(36-39)23-10-12-25(13-11-23)34-32(40)37(2)3)26-14-15-33-31-27(26)19-29(35-31)24-9-7-8-22(18-24)20-38-16-5-6-17-38/h7-15,18-19,21H,4-6,16-17,20H2,1-3H3,(H,33,35)(H,34,40)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50448103
PNG
(CHEMBL3121327)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2ncnc(N3CCOCC3)c2c1
Show InChI InChI=1S/C24H21F2N5O4S/c1-34-24-21(30-36(32,33)22-5-3-17(25)12-19(22)26)11-16(13-27-24)15-2-4-20-18(10-15)23(29-14-28-20)31-6-8-35-9-7-31/h2-5,10-14,30H,6-9H2,1H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured af...


J Med Chem 57: 2091-106 (2014)


Article DOI: 10.1021/jm400781h
BindingDB Entry DOI: 10.7270/Q2WH2RG0
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase alpha (PI4KA)


(Homo sapiens (Human))
BDBM50448090
PNG
(CHEMBL3121318)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccccc1)-c1ccc2nc(N)n(-c3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C26H21N5O4S/c1-35-24-23(30-36(33,34)20-10-6-3-7-11-20)15-18(16-28-24)17-12-13-22-21(14-17)25(32)31(26(27)29-22)19-8-4-2-5-9-19/h2-16,30H,1H3,(H2,27,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by s...


J Med Chem 57: 2091-106 (2014)


Article DOI: 10.1021/jm400781h
BindingDB Entry DOI: 10.7270/Q2WH2RG0
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316470
PNG
(4-[3-(4-N-Ethylcarbamylaminophenyl)-1-ethyl-1H-pyr...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nn(CC)cc1-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-5-31-30(38)33-23-12-10-21(11-13-23)28-26(19-37(6-2)35-28)24-14-15-32-29-25(24)17-27(34-29)22-9-7-8-20(16-22)18-36(3)4/h7-17,19H,5-6,18H2,1-4H3,(H,32,34)(H2,31,33,38)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316496
PNG
(CHEMBL1099010 | N-{4-[1-(2-Hydroxyethyl)-4-(1H-pyr...)
Show SMILES OCCn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C25H22N6O2/c32-15-14-31-16-22(20-10-12-26-24-21(20)11-13-27-24)23(30-31)17-6-8-19(9-7-17)29-25(33)28-18-4-2-1-3-5-18/h1-13,16,32H,14-15H2,(H,26,27)(H2,28,29,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50256035
PNG
(2-((5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamin...)
Show SMILES Fc1cccc(COc2ccc(Nc3ncnc4cc(sc34)-c3ccc(CNCC#N)o3)cc2Cl)c1
Show InChI InChI=1S/C26H19ClFN5O2S/c27-20-11-18(4-6-22(20)34-14-16-2-1-3-17(28)10-16)33-26-25-21(31-15-32-26)12-24(36-25)23-7-5-19(35-23)13-30-9-8-29/h1-7,10-12,15,30H,9,13-14H2,(H,31,32,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 19: 817-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.011
BindingDB Entry DOI: 10.7270/Q2TH8NNN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50256034
PNG
((5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)t...)
Show SMILES OCc1ccc(o1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
Show InChI InChI=1S/C24H17ClFN3O3S/c25-18-9-16(4-6-20(18)31-12-14-2-1-3-15(26)8-14)29-24-23-19(27-13-28-24)10-22(33-23)21-7-5-17(11-30)32-21/h1-10,13,30H,11-12H2,(H,27,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 19: 817-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.011
BindingDB Entry DOI: 10.7270/Q2TH8NNN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50256036
PNG
(CHEMBL474431 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...)
Show SMILES CS(=O)(=O)CCNCc1cc(cs1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
Show InChI InChI=1S/C27H24ClFN4O3S3/c1-39(34,35)8-7-30-13-21-10-18(15-37-21)25-12-23-26(38-25)27(32-16-31-23)33-20-5-6-24(22(28)11-20)36-14-17-3-2-4-19(29)9-17/h2-6,9-12,15-16,30H,7-8,13-14H2,1H3,(H,31,32,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 19: 817-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.011
BindingDB Entry DOI: 10.7270/Q2TH8NNN
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316472
PNG
(4-[3-(4-N,N-Dimethylcarbamylaminophenyl)-1-ethyl-1...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1ccc(CN(C)C)cc1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)22-11-13-23(14-12-22)32-30(38)36(4)5)24-15-16-31-29-25(24)17-27(33-29)21-9-7-20(8-10-21)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50256038
PNG
(CHEMBL473437 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...)
Show SMILES CN(C)Cc1ccc([nH]1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
Show InChI InChI=1S/C26H23ClFN5OS/c1-33(2)13-19-6-8-21(31-19)24-12-22-25(35-24)26(30-15-29-22)32-18-7-9-23(20(27)11-18)34-14-16-4-3-5-17(28)10-16/h3-12,15,31H,13-14H2,1-2H3,(H,29,30,32)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 19: 817-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.011
BindingDB Entry DOI: 10.7270/Q2TH8NNN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50256017
PNG
(CHEMBL475769 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...)
Show SMILES CS(=O)(=O)CCNCc1cc(co1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
Show InChI InChI=1S/C27H24ClFN4O4S2/c1-39(34,35)8-7-30-13-21-10-18(15-36-21)25-12-23-26(38-25)27(32-16-31-23)33-20-5-6-24(22(28)11-20)37-14-17-3-2-4-19(29)9-17/h2-6,9-12,15-16,30H,7-8,13-14H2,1H3,(H,31,32,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 19: 817-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.011
BindingDB Entry DOI: 10.7270/Q2TH8NNN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50448096
PNG
(CHEMBL3121334)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nc(N)n(-c3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C26H19F2N5O4S/c1-37-24-22(32-38(35,36)23-10-8-17(27)13-20(23)28)12-16(14-30-24)15-7-9-21-19(11-15)25(34)33(26(29)31-21)18-5-3-2-4-6-18/h2-14,32H,1H3,(H2,29,31)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured af...


J Med Chem 57: 2091-106 (2014)


Article DOI: 10.1021/jm400781h
BindingDB Entry DOI: 10.7270/Q2WH2RG0
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4-kinase alpha (PI4KA)


(Homo sapiens (Human))
BDBM50448088
PNG
(CHEMBL3121320)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1cccc(C)c1)-c1ccc2nc(N)n(-c3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C27H23N5O4S/c1-17-7-6-10-21(13-17)37(34,35)31-24-15-19(16-29-25(24)36-2)18-11-12-23-22(14-18)26(33)32(27(28)30-23)20-8-4-3-5-9-20/h3-16,31H,1-2H3,(H2,28,30)
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by s...


J Med Chem 57: 2091-106 (2014)


Article DOI: 10.1021/jm400781h
BindingDB Entry DOI: 10.7270/Q2WH2RG0
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316476
PNG
(CHEMBL1097521 | N'-[4-(1-Ethyl-4-{2-[4-(1-pyrrolid...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1ccc(CN2CCCC2)cc1
Show InChI InChI=1S/C32H35N7O/c1-4-39-21-28(30(36-39)24-11-13-25(14-12-24)34-32(40)37(2)3)26-15-16-33-31-27(26)19-29(35-31)23-9-7-22(8-10-23)20-38-17-5-6-18-38/h7-16,19,21H,4-6,17-18,20H2,1-3H3,(H,33,35)(H,34,40)
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n/an/a 4.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316479
PNG
((4-[3-(4-N-Ethylcarbamylaminophenyl)-1-ethyl-1H-py...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nn(CC)cc1-c1ccnc2[nH]c(cc12)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C32H35N7O2/c1-3-33-32(40)35-25-11-9-24(10-12-25)30-28(21-39(4-2)37-30)26-13-14-34-31-27(26)19-29(36-31)23-7-5-22(6-8-23)20-38-15-17-41-18-16-38/h5-14,19,21H,3-4,15-18,20H2,1-2H3,(H,34,36)(H2,33,35,40)
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n/an/a 4.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316478
PNG
(4-[3-(4-N,N-Dimethylcarbamylaminophenyl)-1-ethyl-1...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN2CCOCC2)c1
Show InChI InChI=1S/C32H35N7O2/c1-4-39-21-28(30(36-39)23-8-10-25(11-9-23)34-32(40)37(2)3)26-12-13-33-31-27(26)19-29(35-31)24-7-5-6-22(18-24)20-38-14-16-41-17-15-38/h5-13,18-19,21H,4,14-17,20H2,1-3H3,(H,33,35)(H,34,40)
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n/an/a 4.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316477
PNG
(4-[3-(4-N-Ethylcarbamylaminophenyl)-1-ethyl-1H-pyr...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nn(CC)cc1-c1ccnc2[nH]c(cc12)-c1cccc(CN2CCOCC2)c1
Show InChI InChI=1S/C32H35N7O2/c1-3-33-32(40)35-25-10-8-23(9-11-25)30-28(21-39(4-2)37-30)26-12-13-34-31-27(26)19-29(36-31)24-7-5-6-22(18-24)20-38-14-16-41-17-15-38/h5-13,18-19,21H,3-4,14-17,20H2,1-2H3,(H,34,36)(H2,33,35,40)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316481
PNG
(4-[1-Ethyl-3-(4-{[(phenylamino)carbonyl]amino}phen...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]c(cc12)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C32H34N8O3/c1-2-40-21-27(29(38-40)22-8-10-24(11-9-22)36-32(42)35-23-6-4-3-5-7-23)25-12-13-33-30-26(25)20-28(37-30)31(41)34-14-15-39-16-18-43-19-17-39/h3-13,20-21H,2,14-19H2,1H3,(H,33,37)(H,34,41)(H2,35,36,42)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50256033
PNG
(CHEMBL475761 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...)
Show SMILES CN1CCN(Cc2ccc(o2)-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)CC1
Show InChI InChI=1S/C29H27ClFN5O2S/c1-35-9-11-36(12-10-35)16-22-6-8-26(38-22)27-15-24-28(39-27)29(33-18-32-24)34-21-5-7-25(23(30)14-21)37-17-19-3-2-4-20(31)13-19/h2-8,13-15,18H,9-12,16-17H2,1H3,(H,32,33,34)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 19: 817-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.011
BindingDB Entry DOI: 10.7270/Q2TH8NNN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase alpha (PI4KA)


(Homo sapiens (Human))
BDBM50448077
PNG
(CHEMBL3121308)
Show SMILES COc1ncc(cc1S(=O)(=O)Nc1ccc(F)cc1F)-c1ccc2nc(N)n(-c3ccccc3C(F)(F)F)c(=O)c2c1 |(6.94,-44.12,;8.27,-43.35,;9.61,-44.12,;9.61,-45.66,;10.94,-46.43,;12.27,-45.66,;12.27,-44.12,;10.94,-43.35,;10.94,-41.8,;12.02,-40.7,;12.43,-42.19,;9.61,-41.03,;9.61,-39.5,;10.94,-38.73,;10.95,-37.19,;9.61,-36.42,;9.62,-34.88,;8.28,-37.18,;8.28,-38.72,;6.94,-39.49,;13.6,-46.43,;13.6,-47.97,;14.93,-48.74,;16.27,-47.96,;17.6,-48.73,;18.94,-47.96,;20.27,-48.72,;18.93,-46.41,;20.25,-45.63,;21.57,-46.4,;22.89,-45.63,;22.89,-44.09,;21.56,-43.33,;20.23,-44.1,;19.45,-42.76,;17.91,-42.77,;20.21,-41.42,;18.67,-41.43,;17.59,-45.65,;17.58,-44.11,;16.27,-46.42,;14.93,-45.66,)|
Show InChI InChI=1S/C27H18F5N5O4S/c1-41-24-23(42(39,40)36-21-9-7-16(28)12-19(21)29)11-15(13-34-24)14-6-8-20-17(10-14)25(38)37(26(33)35-20)22-5-3-2-4-18(22)27(30,31)32/h2-13,36H,1H3,(H2,33,35)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by s...


J Med Chem 57: 2091-106 (2014)


Article DOI: 10.1021/jm400781h
BindingDB Entry DOI: 10.7270/Q2WH2RG0
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316483
PNG
(4-[1-Ethyl-3-(4-{[(phenylamino)carbonyl]amino}phen...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]c(cc12)C(=O)NCCN1CCN(C)CC1
Show InChI InChI=1S/C33H37N9O2/c1-3-42-22-28(30(39-42)23-9-11-25(12-10-23)37-33(44)36-24-7-5-4-6-8-24)26-13-14-34-31-27(26)21-29(38-31)32(43)35-15-16-41-19-17-40(2)18-20-41/h4-14,21-22H,3,15-20H2,1-2H3,(H,34,38)(H,35,43)(H2,36,37,44)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase alpha (PI4KA)


(Homo sapiens (Human))
BDBM50448097
PNG
(CHEMBL3121333)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1ccc2nc(N)c(nc2c1)-c1ccccc1
Show InChI InChI=1S/C26H19F2N5O3S/c1-36-26-22(33-37(34,35)23-10-8-18(27)13-19(23)28)12-17(14-30-26)16-7-9-20-21(11-16)31-24(25(29)32-20)15-5-3-2-4-6-15/h2-14,33H,1H3,(H2,29,32)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by s...


J Med Chem 57: 2091-106 (2014)


Article DOI: 10.1021/jm400781h
BindingDB Entry DOI: 10.7270/Q2WH2RG0
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50256039
PNG
(CHEMBL473438 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...)
Show SMILES CCNCc1ccc([nH]1)-c1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
Show InChI InChI=1S/C26H23ClFN5OS/c1-2-29-13-19-6-8-21(32-19)24-12-22-25(35-24)26(31-15-30-22)33-18-7-9-23(20(27)11-18)34-14-16-4-3-5-17(28)10-16/h3-12,15,29,32H,2,13-14H2,1H3,(H,30,31,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 19: 817-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.011
BindingDB Entry DOI: 10.7270/Q2TH8NNN
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50256040
PNG
(CHEMBL480349 | N-(3-chloro-4-(3-fluorobenzyloxy)ph...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1
Show InChI InChI=1S/C27H24ClFN4O4S2/c1-39(34,35)10-9-30-14-20-6-8-24(37-20)25-13-21-26(31-16-32-27(21)38-25)33-19-5-7-23(22(28)12-19)36-15-17-3-2-4-18(29)11-17/h2-8,11-13,16,30H,9-10,14-15H2,1H3,(H,31,32,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of ErbB2


Bioorg Med Chem Lett 19: 817-20 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.011
BindingDB Entry DOI: 10.7270/Q2TH8NNN
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase alpha (PI4KA)


(Homo sapiens (Human))
BDBM50448084
PNG
(CHEMBL3121324)
Show SMILES COc1ncc(cc1S(=O)(=O)Nc1ccc(F)cc1F)-c1ccc2nc(N)n(-c3ccccc3)c(=O)c2c1
Show InChI InChI=1S/C26H19F2N5O4S/c1-37-24-23(38(35,36)32-22-10-8-17(27)13-20(22)28)12-16(14-30-24)15-7-9-21-19(11-15)25(34)33(26(29)31-21)18-5-3-2-4-6-18/h2-14,32H,1H3,(H2,29,31)
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n/an/a 6.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by s...


J Med Chem 57: 2091-106 (2014)


Article DOI: 10.1021/jm400781h
BindingDB Entry DOI: 10.7270/Q2WH2RG0
More data for this
Ligand-Target Pair
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