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Compile Data Set for Download or QSAR

Found 486 hits with Last Name = 'faisal' and Initial = 'a'   
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
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241235
PNG
(US9409907, 77)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1 |r|
Show InChI InChI=1/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/s2
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0.200n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241226
PNG
(US9409907, 68)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C23H27N7O/c1-23(2,3)14-26-21-20-16(8-9-24-21)11-25-22(29-20)28-18-7-6-15(10-19(18)31-5)17-12-27-30(4)13-17/h6-13H,14H2,1-5H3,(H,24,26)(H,25,28,29)
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0.5n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241213
PNG
(US9409907, 55)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H27N7O/c1-31-15-18(14-27-31)16-8-9-20(21(12-16)32-2)29-24-26-13-17-10-11-25-23(22(17)30-24)28-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,25,28)(H,26,29,30)
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1.30n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241216
PNG
(US9409907, 58)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC3CC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-29-13-17(12-26-29)15-5-6-18(19(9-15)30-2)27-22-25-11-16-7-8-23-21(20(16)28-22)24-10-14-3-4-14/h5-9,11-14H,3-4,10H2,1-2H3,(H,23,24)(H,25,27,28)
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2.80n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241195
PNG
(US9409907, 37)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N3CCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-28-14-17(13-25-28)15-5-6-18(19(11-15)30-2)26-22-24-12-16-7-8-23-21(20(16)27-22)29-9-3-4-10-29/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,24,26,27)
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3.30n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241223
PNG
(US9409907, 65)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H25N7O/c1-14(2)10-24-21-20-16(7-8-23-21)11-25-22(28-20)27-18-6-5-15(9-19(18)30-4)17-12-26-29(3)13-17/h5-9,11-14H,10H2,1-4H3,(H,23,24)(H,25,27,28)
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3.70n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241234
PNG
(US9409907, 76)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1 |r|
Show InChI InChI=1/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/s2
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4.20n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241213
PNG
(US9409907, 55)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H27N7O/c1-31-15-18(14-27-31)16-8-9-20(21(12-16)32-2)29-24-26-13-17-10-11-25-23(22(17)30-24)28-19-6-4-3-5-7-19/h8-15,19H,3-7H2,1-2H3,(H,25,28)(H,26,29,30)
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100n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241226
PNG
(US9409907, 68)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C23H27N7O/c1-23(2,3)14-26-21-20-16(8-9-24-21)11-25-22(29-20)28-18-7-6-15(10-19(18)31-5)17-12-27-30(4)13-17/h6-13H,14H2,1-5H3,(H,24,26)(H,25,28,29)
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230n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241234
PNG
(US9409907, 76)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1 |r|
Show InChI InChI=1/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/s2
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240n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241235
PNG
(US9409907, 77)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N[C@@H](C)C(C)(C)C)c2n1)-c1cnn(C)c1 |r|
Show InChI InChI=1/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/s2
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280n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241223
PNG
(US9409907, 65)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC(C)C)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H25N7O/c1-14(2)10-24-21-20-16(7-8-23-21)11-25-22(28-20)27-18-6-5-15(9-19(18)30-4)17-12-26-29(3)13-17/h5-9,11-14H,10H2,1-4H3,(H,23,24)(H,25,27,28)
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430n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241216
PNG
(US9409907, 58)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(NCC3CC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-29-13-17(12-26-29)15-5-6-18(19(9-15)30-2)27-22-25-11-16-7-8-23-21(20(16)28-22)24-10-14-3-4-14/h5-9,11-14H,3-4,10H2,1-2H3,(H,23,24)(H,25,27,28)
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540n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM241195
PNG
(US9409907, 37)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(N3CCCC3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H23N7O/c1-28-14-17(13-25-28)15-5-6-18(19(11-15)30-2)26-22-24-12-16-7-8-23-21(20(16)27-22)29-9-3-4-10-29/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,24,26,27)
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1.42E+3n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318595
PNG
(6-Bromo-7-[4-(5-methyl-isoxazol-3-ylmethyl)-pipera...)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Br)cnc3nc([nH]c23)-c2ccc(CN3CCOCC3)cc2)no1
Show InChI InChI=1S/C26H30BrN7O2/c1-18-14-21(31-36-18)17-32-6-8-34(9-7-32)24-22(27)15-28-26-23(24)29-25(30-26)20-4-2-19(3-5-20)16-33-10-12-35-13-11-33/h2-5,14-15H,6-13,16-17H2,1H3,(H,28,29,30)
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n/an/a 2n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase B


(Homo sapiens (Human))
BDBM50443493
PNG
(CHEMBL3087777)
Show SMILES CC(=O)N[C@@H]1CCN(C1)c1c(Cl)cnc2nc([nH]c12)-c1cn(C)nc1C |r|
Show InChI InChI=1S/C17H20ClN7O/c1-9-12(8-24(3)23-9)16-21-14-15(13(18)6-19-17(14)22-16)25-5-4-11(7-25)20-10(2)26/h6,8,11H,4-5,7H2,1-3H3,(H,20,26)(H,19,21,22)/t11-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)


Article DOI: 10.1021/jm401115g
BindingDB Entry DOI: 10.7270/Q2R78GPN
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50446451
PNG
(CHEMBL3109945)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)-c3cncn3C)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C26H26ClN7O2/c1-26(2,3)36-25(35)34-21(18-12-30-33(5)14-18)9-17-11-29-24(10-22(17)34)31-20-7-6-16(8-19(20)27)23-13-28-15-32(23)4/h6-15H,1-5H3,(H,29,31)
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n/an/a 3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50446451
PNG
(CHEMBL3109945)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)-c3cncn3C)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C26H26ClN7O2/c1-26(2,3)36-25(35)34-21(18-12-30-33(5)14-18)9-17-11-29-24(10-22(17)34)31-20-7-6-16(8-19(20)27)23-13-28-15-32(23)4/h6-15H,1-5H3,(H,29,31)
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n/an/a 3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6XHis-tagged/GST-tagged full length human MPS1 expressed in recombinant baculovirus infected sf9 insect cells using 5FAM-DHT...


J Med Chem 56: 10045-65 (2013)


Article DOI: 10.1021/jm401395s
BindingDB Entry DOI: 10.7270/Q2JM2C4W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM50318575
PNG
(2-{4-[6-Chloro-2-(4-morpholin-4-ylmethylphenyl)-3H...)
Show SMILES Clc1cnc2nc([nH]c2c1N1CCN(CC(=O)Nc2nccs2)CC1)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C26H29ClN8O2S/c27-20-15-29-25-22(23(20)35-8-6-33(7-9-35)17-21(36)30-26-28-5-14-38-26)31-24(32-25)19-3-1-18(2-4-19)16-34-10-12-37-13-11-34/h1-5,14-15H,6-13,16-17H2,(H,28,30,36)(H,29,31,32)
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n/an/a 3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318610
PNG
(6-Bromo-7-[4-(5-methyl-isoxazol-3-ylmethyl)-pipera...)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Br)cnc3nc([nH]c23)N2CCN(Cn3cccn3)CC2)no1
Show InChI InChI=1S/C23H29BrN10O/c1-17-13-18(29-35-17)15-30-5-9-32(10-6-30)21-19(24)14-25-22-20(21)27-23(28-22)33-11-7-31(8-12-33)16-34-4-2-3-26-34/h2-4,13-14H,5-12,15-16H2,1H3,(H,25,27,28)
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50446432
PNG
(CHEMBL3109938)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(Nc2cc3n(C(=O)OC(C)(C)C)c(cc3cn2)-c2cnn(C)c2)c(Cl)c1
Show InChI InChI=1S/C30H36ClN7O3/c1-30(2,3)41-29(40)38-25(21-17-33-36(6)18-21)14-20-16-32-27(15-26(20)38)34-24-8-7-19(13-23(24)31)28(39)37-11-9-22(10-12-37)35(4)5/h7-8,13-18,22H,9-12H2,1-6H3,(H,32,34)
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n/an/a 4n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6XHis-tagged/GST-tagged full length human MPS1 expressed in recombinant baculovirus infected sf9 insect cells using 5FAM-DHT...


J Med Chem 56: 10045-65 (2013)


Article DOI: 10.1021/jm401395s
BindingDB Entry DOI: 10.7270/Q2JM2C4W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50443493
PNG
(CHEMBL3087777)
Show SMILES CC(=O)N[C@@H]1CCN(C1)c1c(Cl)cnc2nc([nH]c12)-c1cn(C)nc1C |r|
Show InChI InChI=1S/C17H20ClN7O/c1-9-12(8-24(3)23-9)16-21-14-15(13(18)6-19-17(14)22-16)25-5-4-11(7-25)20-10(2)26/h6,8,11H,4-5,7H2,1-3H3,(H,20,26)(H,19,21,22)/t11-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)


Article DOI: 10.1021/jm401115g
BindingDB Entry DOI: 10.7270/Q2R78GPN
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318601
PNG
(4-((4-(6-Bromo-2-(4-methoxyphenyl)-3H-imidazo[4,5-...)
Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(N3CCN(Cc4cscn4)CC3)c2[nH]1
Show InChI InChI=1S/C21H21BrN6OS/c1-29-16-4-2-14(3-5-16)20-25-18-19(17(22)10-23-21(18)26-20)28-8-6-27(7-9-28)11-15-12-30-13-24-15/h2-5,10,12-13H,6-9,11H2,1H3,(H,23,25,26)
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n/an/a 4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401448
PNG
(CHEMBL2203764)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Cl)cnc3nc([nH]c23)-c2cn(C)nc2C2CC2)no1
Show InChI InChI=1S/C22H25ClN8O/c1-13-9-15(28-32-13)11-30-5-7-31(8-6-30)20-17(23)10-24-22-19(20)25-21(26-22)16-12-29(2)27-18(16)14-3-4-14/h9-10,12,14H,3-8,11H2,1-2H3,(H,24,25,26)
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n/an/a 4n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318588
PNG
(6-Bromo-2-(4-morpholin-4-ylmethyl-phenyl)-7-(4-pyr...)
Show SMILES Brc1cnc2nc([nH]c2c1N1CCN(Cc2cccnc2)CC1)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C27H30BrN7O/c28-23-17-30-27-24(25(23)35-10-8-33(9-11-35)19-21-2-1-7-29-16-21)31-26(32-27)22-5-3-20(4-6-22)18-34-12-14-36-15-13-34/h1-7,16-17H,8-15,18-19H2,(H,30,31,32)
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n/an/a 5n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50443510
PNG
(CHEMBL3087779)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCC[C@H](CNS(C)(=O)=O)C3)c2[nH]1 |r|
Show InChI InChI=1S/C18H24ClN7O2S/c1-11-13(10-25(2)24-11)17-22-15-16(14(19)8-20-18(15)23-17)26-6-4-5-12(9-26)7-21-29(3,27)28/h8,10,12,21H,4-7,9H2,1-3H3,(H,20,22,23)/t12-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)


Article DOI: 10.1021/jm401115g
BindingDB Entry DOI: 10.7270/Q2R78GPN
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50446428
PNG
(CHEMBL3109939)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)C(=O)N3CCS(=O)(=O)CC3)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C27H29ClN6O5S/c1-27(2,3)39-26(36)34-22(19-15-30-32(4)16-19)12-18-14-29-24(13-23(18)34)31-21-6-5-17(11-20(21)28)25(35)33-7-9-40(37,38)10-8-33/h5-6,11-16H,7-10H2,1-4H3,(H,29,31)
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The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6XHis-tagged/GST-tagged full length human MPS1 expressed in recombinant baculovirus infected sf9 insect cells using 5FAM-DHT...


J Med Chem 56: 10045-65 (2013)


Article DOI: 10.1021/jm401395s
BindingDB Entry DOI: 10.7270/Q2JM2C4W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50443508
PNG
(CHEMBL3087781)
Show SMILES CN(C[C@H]1CCCN(C1)c1c(Cl)cnc2nc([nH]c12)-c1cn(C)nc1C)S(C)(=O)=O |r|
Show InChI InChI=1S/C19H26ClN7O2S/c1-12-14(11-25(2)24-12)18-22-16-17(15(20)8-21-19(16)23-18)27-7-5-6-13(10-27)9-26(3)30(4,28)29/h8,11,13H,5-7,9-10H2,1-4H3,(H,21,22,23)/t13-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)


Article DOI: 10.1021/jm401115g
BindingDB Entry DOI: 10.7270/Q2R78GPN
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50446442
PNG
(CHEMBL3109950)
Show SMILES CN(C)S(=O)(=O)c1ccc(Nc2cc3[nH]c(cc3cn2)-c2cn[nH]c2)cc1
Show InChI InChI=1S/C18H18N6O2S/c1-24(2)27(25,26)15-5-3-14(4-6-15)22-18-8-17-12(9-19-18)7-16(23-17)13-10-20-21-11-13/h3-11,23H,1-2H3,(H,19,22)(H,20,21)
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n/an/a 5n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay


J Med Chem 56: 10045-65 (2013)


Article DOI: 10.1021/jm401395s
BindingDB Entry DOI: 10.7270/Q2JM2C4W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401447
PNG
(CHEMBL2203767)
Show SMILES CCN1CCN(CC1)c1ccc(cc1)-c1nc2ncc(Cl)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C27H33ClN8O/c1-3-33-8-12-35(13-9-33)22-6-4-20(5-7-22)26-30-24-25(23(28)17-29-27(24)31-26)36-14-10-34(11-15-36)18-21-16-19(2)37-32-21/h4-7,16-17H,3,8-15,18H2,1-2H3,(H,29,30,31)
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n/an/a 6n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401446
PNG
(CHEMBL2207499)
Show SMILES Cc1nonc1CN1CCN(CC1)c1c(Cl)cnc2nc([nH]c12)-c1cn(C)nc1C
Show InChI InChI=1S/C19H22ClN9O/c1-11-13(9-27(3)24-11)18-22-16-17(14(20)8-21-19(16)23-18)29-6-4-28(5-7-29)10-15-12(2)25-30-26-15/h8-9H,4-7,10H2,1-3H3,(H,21,22,23)
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n/an/a 6n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318590
PNG
(4-(4-(6-Bromo-7-(4-(pyrimidin-5-ylmethyl)piperazin...)
Show SMILES Brc1cnc2nc([nH]c2c1N1CCN(Cc2cncnc2)CC1)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C26H29BrN8O/c27-22-15-30-26-23(24(22)35-7-5-33(6-8-35)17-20-13-28-18-29-14-20)31-25(32-26)21-3-1-19(2-4-21)16-34-9-11-36-12-10-34/h1-4,13-15,18H,5-12,16-17H2,(H,30,31,32)
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n/an/a 6n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50446431
PNG
(CHEMBL3109933)
Show SMILES CN(C)C(=O)c1ccc(Nc2cc3n(C(=O)OC(C)(C)C)c(cc3cn2)-c2cnn(C)c2)c(Cl)c1
Show InChI InChI=1S/C25H27ClN6O3/c1-25(2,3)35-24(34)32-20(17-13-28-31(6)14-17)10-16-12-27-22(11-21(16)32)29-19-8-7-15(9-18(19)26)23(33)30(4)5/h7-14H,1-6H3,(H,27,29)
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n/an/a 6n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6XHis-tagged/GST-tagged full length human MPS1 expressed in recombinant baculovirus infected sf9 insect cells using 5FAM-DHT...


J Med Chem 56: 10045-65 (2013)


Article DOI: 10.1021/jm401395s
BindingDB Entry DOI: 10.7270/Q2JM2C4W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM50318602
PNG
(4-(4-(6-Bromo-7-(4-(thiazol-4-ylmethyl)piperazin-1...)
Show SMILES Brc1cnc2nc([nH]c2c1N1CCN(Cc2cscn2)CC1)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C25H28BrN7OS/c26-21-13-27-25-22(23(21)33-7-5-31(6-8-33)15-20-16-35-17-28-20)29-24(30-25)19-3-1-18(2-4-19)14-32-9-11-34-12-10-32/h1-4,13,16-17H,5-12,14-15H2,(H,27,29,30)
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n/an/a 6n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50446445
PNG
(CHEMBL2140523)
Show SMILES COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2n(C)c(=O)n(C3CCCC3)c2n1
Show InChI InChI=1S/C24H32N6O3/c1-28-12-10-17(11-13-28)33-18-8-9-19(21(14-18)32-3)26-23-25-15-20-22(27-23)30(24(31)29(20)2)16-6-4-5-7-16/h8-9,14-17H,4-7,10-13H2,1-3H3,(H,25,26,27)
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n/an/a 7n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6XHis-tagged/GST-tagged full length human MPS1 expressed in recombinant baculovirus infected sf9 insect cells using 5FAM-DHT...


J Med Chem 56: 10045-65 (2013)


Article DOI: 10.1021/jm401395s
BindingDB Entry DOI: 10.7270/Q2JM2C4W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50349102
PNG
(CHEMBL1236095)
Show SMILES CCc1cccc(CC)c1NC(=O)c1nn(C)c-2c1CCc1cnc(Nc3ccc(cc3OC(F)(F)F)C(=O)NC3CCN(C)CC3)nc-21
Show InChI InChI=1S/C35H39F3N8O3/c1-5-20-8-7-9-21(6-2)28(20)42-33(48)30-25-12-10-23-19-39-34(43-29(23)31(25)46(4)44-30)41-26-13-11-22(18-27(26)49-35(36,37)38)32(47)40-24-14-16-45(3)17-15-24/h7-9,11,13,18-19,24H,5-6,10,12,14-17H2,1-4H3,(H,40,47)(H,42,48)(H,39,41,43)
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The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6XHis-tagged/GST-tagged full length human MPS1 expressed in recombinant baculovirus infected sf9 insect cells using 5FAM-DHT...


J Med Chem 56: 10045-65 (2013)


Article DOI: 10.1021/jm401395s
BindingDB Entry DOI: 10.7270/Q2JM2C4W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase B


(Homo sapiens (Human))
BDBM50443492
PNG
(CHEMBL3087778)
Show SMILES CC(=O)NC[C@@H]1CCN(C1)c1c(Cl)cnc2nc([nH]c12)-c1cn(C)nc1C |r|
Show InChI InChI=1S/C18H22ClN7O/c1-10-13(9-25(3)24-10)17-22-15-16(14(19)7-21-18(15)23-17)26-5-4-12(8-26)6-20-11(2)27/h7,9,12H,4-6,8H2,1-3H3,(H,20,27)(H,21,22,23)/t12-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)


Article DOI: 10.1021/jm401115g
BindingDB Entry DOI: 10.7270/Q2R78GPN
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401445
PNG
(CHEMBL2203765)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Br)cnc3nc([nH]c23)-c2ccc(cc2)N2CCOCC2)no1
Show InChI InChI=1S/C25H28BrN7O2/c1-17-14-19(30-35-17)16-31-6-8-33(9-7-31)23-21(26)15-27-25-22(23)28-24(29-25)18-2-4-20(5-3-18)32-10-12-34-13-11-32/h2-5,14-15H,6-13,16H2,1H3,(H,27,28,29)
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n/an/a 7n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50446443
PNG
(CHEMBL3109936)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)C(=O)N3CCC3)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C26H27ClN6O3/c1-26(2,3)36-25(35)33-21(18-14-29-31(4)15-18)11-17-13-28-23(12-22(17)33)30-20-7-6-16(10-19(20)27)24(34)32-8-5-9-32/h6-7,10-15H,5,8-9H2,1-4H3,(H,28,30)
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n/an/a 7n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6XHis-tagged/GST-tagged full length human MPS1 expressed in recombinant baculovirus infected sf9 insect cells using 5FAM-DHT...


J Med Chem 56: 10045-65 (2013)


Article DOI: 10.1021/jm401395s
BindingDB Entry DOI: 10.7270/Q2JM2C4W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50443509
PNG
(CHEMBL3087780)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCC[C@@H](CNS(C)(=O)=O)C3)c2[nH]1 |r|
Show InChI InChI=1S/C18H24ClN7O2S/c1-11-13(10-25(2)24-11)17-22-15-16(14(19)8-20-18(15)23-17)26-6-4-5-12(9-26)7-21-29(3,27)28/h8,10,12,21H,4-7,9H2,1-3H3,(H,20,22,23)/t12-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)


Article DOI: 10.1021/jm401115g
BindingDB Entry DOI: 10.7270/Q2R78GPN
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241190
PNG
(US9409907, 32)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(-c3cnn(C)c3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C22H20N8O/c1-29-12-16(10-25-29)14-4-5-18(19(8-14)31-3)27-22-24-9-15-6-7-23-20(21(15)28-22)17-11-26-30(2)13-17/h4-13H,1-3H3,(H,24,27,28)
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n/an/a 8n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50446464
PNG
(CHEMBL3109972)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)C(=O)N3CCS(=O)(=O)CC3)cc2[nH]1
Show InChI InChI=1S/C22H21ClN6O3S/c1-28-13-16(12-25-28)19-9-15-11-24-21(10-20(15)26-19)27-18-3-2-14(8-17(18)23)22(30)29-4-6-33(31,32)7-5-29/h2-3,8-13,26H,4-7H2,1H3,(H,24,27)
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n/an/a 8n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6XHis-tagged/GST-tagged full length human MPS1 expressed in recombinant baculovirus infected sf9 insect cells using 5FAM-DHT...


J Med Chem 56: 10045-65 (2013)


Article DOI: 10.1021/jm401395s
BindingDB Entry DOI: 10.7270/Q2JM2C4W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318589
PNG
(6-Bromo-2-(4-methoxyphenyl)-7-(4-(pyrimidin-5-ylme...)
Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(N3CCN(Cc4cncnc4)CC3)c2[nH]1
Show InChI InChI=1S/C22H22BrN7O/c1-31-17-4-2-16(3-5-17)21-27-19-20(18(23)12-26-22(19)28-21)30-8-6-29(7-9-30)13-15-10-24-14-25-11-15/h2-5,10-12,14H,6-9,13H2,1H3,(H,26,27,28)
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n/an/a 8n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50443510
PNG
(CHEMBL3087779)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCC[C@H](CNS(C)(=O)=O)C3)c2[nH]1 |r|
Show InChI InChI=1S/C18H24ClN7O2S/c1-11-13(10-25(2)24-11)17-22-15-16(14(19)8-20-18(15)23-17)26-6-4-5-12(9-26)7-21-29(3,27)28/h8,10,12,21H,4-7,9H2,1-3H3,(H,20,22,23)/t12-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)


Article DOI: 10.1021/jm401115g
BindingDB Entry DOI: 10.7270/Q2R78GPN
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318587
PNG
(6-Bromo-2-(4-methoxyphenyl)-7-(4-(pyridin-3-ylmeth...)
Show SMILES COc1ccc(cc1)-c1nc2ncc(Br)c(N3CCN(Cc4cccnc4)CC3)c2[nH]1
Show InChI InChI=1S/C23H23BrN6O/c1-31-18-6-4-17(5-7-18)22-27-20-21(19(24)14-26-23(20)28-22)30-11-9-29(10-12-30)15-16-3-2-8-25-13-16/h2-8,13-14H,9-12,15H2,1H3,(H,26,27,28)
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n/an/a 9n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50443508
PNG
(CHEMBL3087781)
Show SMILES CN(C[C@H]1CCCN(C1)c1c(Cl)cnc2nc([nH]c12)-c1cn(C)nc1C)S(C)(=O)=O |r|
Show InChI InChI=1S/C19H26ClN7O2S/c1-12-14(11-25(2)24-12)18-22-16-17(15(20)8-21-19(16)23-18)27-7-5-6-13(10-27)9-26(3)30(4,28)29/h8,11,13H,5-7,9-10H2,1-4H3,(H,21,22,23)/t13-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full-length aurora-B (unknown origin) using 5FAMLRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)


Article DOI: 10.1021/jm401115g
BindingDB Entry DOI: 10.7270/Q2R78GPN
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50401444
PNG
(CHEMBL2203766)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(cc1)-c1nc2ncc(Br)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
Show InChI InChI=1S/C27H31BrN8O2/c1-18-15-21(32-38-18)17-33-7-9-36(10-8-33)25-23(28)16-29-27-24(25)30-26(31-27)20-3-5-22(6-4-20)35-13-11-34(12-14-35)19(2)37/h3-6,15-16H,7-14,17H2,1-2H3,(H,29,30,31)
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n/an/a 9n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)


Article DOI: 10.1021/jm300952s
BindingDB Entry DOI: 10.7270/Q22J6D2W
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50443492
PNG
(CHEMBL3087778)
Show SMILES CC(=O)NC[C@@H]1CCN(C1)c1c(Cl)cnc2nc([nH]c12)-c1cn(C)nc1C |r|
Show InChI InChI=1S/C18H22ClN7O/c1-10-13(9-25(3)24-10)17-22-15-16(14(19)7-21-18(15)23-17)26-5-4-12(8-26)6-20-11(2)27/h7,9,12H,4-6,8H2,1-3H3,(H,20,27)(H,21,22,23)/t12-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins


J Med Chem 56: 9122-35 (2013)


Article DOI: 10.1021/jm401115g
BindingDB Entry DOI: 10.7270/Q2R78GPN
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50318611
PNG
(3-((4-(2-(4-((1H-Pyrazol-1-yl)methyl)phenyl)-6-chl...)
Show SMILES Cc1cc(CN2CCN(CC2)c2c(Cl)cnc3nc([nH]c23)N2CCN(Cn3cccn3)CC2)no1
Show InChI InChI=1S/C23H29ClN10O/c1-17-13-18(29-35-17)15-30-5-9-32(10-6-30)21-19(24)14-25-22-20(21)27-23(28-22)33-11-7-31(8-12-33)16-34-4-2-3-26-34/h2-4,13-14H,5-12,15-16H2,1H3,(H,25,27,28)
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Aurora A expressed in baculovirus system


J Med Chem 53: 5213-28 (2010)


Article DOI: 10.1021/jm100262j
BindingDB Entry DOI: 10.7270/Q2GB251P
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241254
PNG
(US9409907, 96)
Show SMILES CCOc1cc(ccc1Nc1ncc2ccnc(-c3cnn(C)c3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C23H22N8O/c1-4-32-20-9-15(17-11-26-30(2)13-17)5-6-19(20)28-23-25-10-16-7-8-24-21(22(16)29-23)18-12-27-31(3)14-18/h5-14H,4H2,1-3H3,(H,25,28,29)
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The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
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