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Compile Data Set for Download or QSAR

Found 91 hits with Last Name = 'pérez-fuertes' and Initial = 'y'   
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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443182
PNG
(CHEMBL3086538)
Show SMILES CCN(CC)Cc1cc(ccc1OC)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1 |r|
Show InChI InChI=1S/C26H29N5O2S/c1-4-31(5-2)15-18-10-17(7-9-23(18)33-3)20-12-21(20)25(32)30-26-29-22-8-6-16(11-24(22)34-26)19-13-27-28-14-19/h6-11,13-14,20-21H,4-5,12,15H2,1-3H3,(H,27,28)(H,29,30,32)/t20-,21+/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443181
PNG
(CHEMBL3086535)
Show SMILES CN(C)Cc1ccc(cc1)C1CC1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1
Show InChI InChI=1S/C23H23N5OS/c1-28(2)13-14-3-5-15(6-4-14)18-10-19(18)22(29)27-23-26-20-8-7-16(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29)
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0.600n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443180
PNG
(CHEMBL3086536)
Show SMILES CN(C)Cc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1 |r|
Show InChI InChI=1S/C23H23N5OS/c1-28(2)13-14-3-5-15(6-4-14)18-10-19(18)22(29)27-23-26-20-8-7-16(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29)/t18-,19+/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443178
PNG
(CHEMBL3086537)
Show SMILES CN(C)Cc1cccc(c1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1 |r|
Show InChI InChI=1S/C23H23N5OS/c1-28(2)13-14-4-3-5-16(8-14)18-10-19(18)22(29)27-23-26-20-7-6-15(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29)/t18-,19+/m1/s1
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1.90n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443177
PNG
(CHEMBL3086533)
Show SMILES COc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1 |r|
Show InChI InChI=1S/C21H18N4O2S/c1-27-15-5-2-12(3-6-15)16-9-17(16)20(26)25-21-24-18-7-4-13(8-19(18)28-21)14-10-22-23-11-14/h2-8,10-11,16-17H,9H2,1H3,(H,22,23)(H,24,25,26)/t16-,17+/m1/s1
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2.5n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443189
PNG
(CHEMBL3086327)
Show SMILES COc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cncc(CO)c1 |r|
Show InChI InChI=1S/C24H21N3O3S/c1-30-18-5-2-15(3-6-18)19-10-20(19)23(29)27-24-26-21-7-4-16(9-22(21)31-24)17-8-14(13-28)11-25-12-17/h2-9,11-12,19-20,28H,10,13H2,1H3,(H,26,27,29)/t19-,20+/m1/s1
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5.30n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443188
PNG
(CHEMBL3086329)
Show SMILES COc1ccc(cc1)C1CC1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1
Show InChI InChI=1S/C21H18N4O2S/c1-27-15-5-2-12(3-6-15)16-9-17(16)20(26)25-21-24-18-7-4-13(8-19(18)28-21)14-10-22-23-11-14/h2-8,10-11,16-17H,9H2,1H3,(H,22,23)(H,24,25,26)
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6.40n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443187
PNG
(CHEMBL3086328)
Show SMILES COc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cc[nH]c(=O)c1 |r|
Show InChI InChI=1S/C23H19N3O3S/c1-29-16-5-2-13(3-6-16)17-12-18(17)22(28)26-23-25-19-7-4-14(10-20(19)30-23)15-8-9-24-21(27)11-15/h2-11,17-18H,12H2,1H3,(H,24,27)(H,25,26,28)/t17-,18+/m1/s1
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6.60n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443175
PNG
(CHEMBL3086534)
Show SMILES CN(C)Cc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cccnc1 |r|
Show InChI InChI=1S/C25H24N4OS/c1-29(2)15-16-5-7-17(8-6-16)20-13-21(20)24(30)28-25-27-22-10-9-18(12-23(22)31-25)19-4-3-11-26-14-19/h3-12,14,20-21H,13,15H2,1-2H3,(H,27,28,30)/t20-,21+/m1/s1
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8.40n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443186
PNG
(CHEMBL3086331)
Show SMILES COc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1C |r|
Show InChI InChI=1S/C22H20N4O2S/c1-12-18(11-23-26-12)14-5-8-19-20(9-14)29-22(24-19)25-21(27)17-10-16(17)13-3-6-15(28-2)7-4-13/h3-9,11,16-17H,10H2,1-2H3,(H,23,26)(H,24,25,27)/t16-,17+/m1/s1
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30n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443185
PNG
(CHEMBL3086330)
Show SMILES COc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cnn(C)c1 |r|
Show InChI InChI=1S/C22H20N4O2S/c1-26-12-15(11-23-26)14-5-8-19-20(9-14)29-22(24-19)25-21(27)18-10-17(18)13-3-6-16(28-2)7-4-13/h3-9,11-12,17-18H,10H2,1-2H3,(H,24,25,27)/t17-,18+/m1/s1
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43n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443184
PNG
(CHEMBL3086544)
Show SMILES O=C(Nc1nc2ccc(cc2s1)-c1ccncc1)[C@H]1C[C@@H]1c1ccccc1 |r|
Show InChI InChI=1S/C22H17N3OS/c26-21(18-13-17(18)15-4-2-1-3-5-15)25-22-24-19-7-6-16(12-20(19)27-22)14-8-10-23-11-9-14/h1-12,17-18H,13H2,(H,24,25,26)/t17-,18+/m1/s1
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50n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443183
PNG
(CHEMBL3086545)
Show SMILES O=C(Nc1nc2ccc(cc2s1)-c1cccnc1)[C@H]1C[C@@H]1c1ccccc1 |r|
Show InChI InChI=1S/C22H17N3OS/c26-21(18-12-17(18)14-5-2-1-3-6-14)25-22-24-19-9-8-15(11-20(19)27-22)16-7-4-10-23-13-16/h1-11,13,17-18H,12H2,(H,24,25,26)/t17-,18+/m1/s1
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85n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443194
PNG
(CHEMBL3086542)
Show SMILES COc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(OC)cc2s1 |r|
Show InChI InChI=1S/C19H18N2O3S/c1-23-12-5-3-11(4-6-12)14-10-15(14)18(22)21-19-20-16-8-7-13(24-2)9-17(16)25-19/h3-9,14-15H,10H2,1-2H3,(H,20,21,22)/t14-,15+/m1/s1
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230n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443193
PNG
(CHEMBL3086540)
Show SMILES COc1ccc2nc(NC(=O)[C@H]3C[C@@H]3c3ccc(cc3)C#N)sc2c1 |r|
Show InChI InChI=1S/C19H15N3O2S/c1-24-13-6-7-16-17(8-13)25-19(21-16)22-18(23)15-9-14(15)12-4-2-11(10-20)3-5-12/h2-8,14-15H,9H2,1H3,(H,21,22,23)/t14-,15+/m1/s1
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380n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443192
PNG
(CHEMBL3086539)
Show SMILES COc1ccc2nc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)sc2c1 |r|
Show InChI InChI=1S/C18H16N2O2S/c1-22-12-7-8-15-16(9-12)23-18(19-15)20-17(21)14-10-13(14)11-5-3-2-4-6-11/h2-9,13-14H,10H2,1H3,(H,19,20,21)/t13-,14+/m1/s1
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460n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443179
PNG
(CHEMBL3086332)
Show SMILES COc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C19H16N6O2S/c1-27-12-5-2-10(3-6-12)13-9-14(13)18(26)21-19-20-15-7-4-11(8-16(15)28-19)17-22-24-25-23-17/h2-8,13-14H,9H2,1H3,(H,20,21,26)(H,22,23,24,25)/t13-,14+/m1/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443191
PNG
(CHEMBL3086541)
Show SMILES COc1ccc2nc(NC(=O)[C@H]3C[C@@H]3c3ccccn3)sc2c1 |r|
Show InChI InChI=1S/C17H15N3O2S/c1-22-10-5-6-14-15(8-10)23-17(19-14)20-16(21)12-9-11(12)13-4-2-3-7-18-13/h2-8,11-12H,9H2,1H3,(H,19,20,21)/t11-,12-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443176
PNG
(CHEMBL3086326)
Show SMILES O=C(Nc1nc2ccc(cc2s1)-c1ccccn1)[C@H]1C[C@@H]1c1ccccc1 |r|
Show InChI InChI=1S/C22H17N3OS/c26-21(17-13-16(17)14-6-2-1-3-7-14)25-22-24-19-10-9-15(12-20(19)27-22)18-8-4-5-11-23-18/h1-12,16-17H,13H2,(H,24,25,26)/t16-,17+/m1/s1
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3.50E+3n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443190
PNG
(CHEMBL3086543)
Show SMILES COc1ccc2nc(NC(=O)[C@H]3C[C@@H]3C3CCCCC3)sc2c1 |r|
Show InChI InChI=1S/C18H22N2O2S/c1-22-12-7-8-15-16(9-12)23-18(19-15)20-17(21)14-10-13(14)11-5-3-2-4-6-11/h7-9,11,13-14H,2-6,10H2,1H3,(H,19,20,21)/t13-,14+/m1/s1
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3.50E+3n/an/an/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
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
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))
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
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
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
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 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))
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 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))
BDBM50443499
PNG
(CHEMBL3087823)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(cc3)C(=O)NC3CCC3)c2[nH]1
Show InChI InChI=1S/C22H21ClN6O2/c1-12-16(11-29(2)28-12)20-26-18-19(17(23)10-24-21(18)27-20)31-15-8-6-13(7-9-15)22(30)25-14-4-3-5-14/h6-11,14H,3-5H2,1-2H3,(H,25,30)(H,24,26,27)
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n/an/a 15n/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 B


(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 17n/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))
BDBM50443500
PNG
(CHEMBL3087784)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(cc3)C(=O)Nc3ccccc3)c2[nH]1
Show InChI InChI=1S/C24H19ClN6O2/c1-14-18(13-31(2)30-14)22-28-20-21(19(25)12-26-23(20)29-22)33-17-10-8-15(9-11-17)24(32)27-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,27,32)(H,26,28,29)
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n/an/a 29n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of autophosphorylation of N-terminal Myc tagged wild type aurora-A at T288 in human HCT116 cells after 2 hrs


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))
BDBM50443499
PNG
(CHEMBL3087823)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(cc3)C(=O)NC3CCC3)c2[nH]1
Show InChI InChI=1S/C22H21ClN6O2/c1-12-16(11-29(2)28-12)20-26-18-19(17(23)10-24-21(18)27-20)31-15-8-6-13(7-9-15)22(30)25-14-4-3-5-14/h6-11,14H,3-5H2,1-2H3,(H,25,30)(H,24,26,27)
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n/an/a 36n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of autophosphorylation of N-terminal Myc tagged wild type aurora-A at T288 in human HCT116 cells after 2 hrs


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))
BDBM50443505
PNG
(CHEMBL3087822)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(cc3)C(=O)N3CCCC3)c2[nH]1
Show InChI InChI=1S/C22H21ClN6O2/c1-13-16(12-28(2)27-13)20-25-18-19(17(23)11-24-21(18)26-20)31-15-7-5-14(6-8-15)22(30)29-9-3-4-10-29/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,24,25,26)
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n/an/a 45n/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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443182
PNG
(CHEMBL3086538)
Show SMILES CCN(CC)Cc1cc(ccc1OC)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1 |r|
Show InChI InChI=1S/C26H29N5O2S/c1-4-31(5-2)15-18-10-17(7-9-23(18)33-3)20-12-21(20)25(32)30-26-29-22-8-6-16(11-24(22)34-26)19-13-27-28-14-19/h6-11,13-14,20-21H,4-5,12,15H2,1-3H3,(H,27,28)(H,29,30,32)/t20-,21+/m1/s1
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n/an/a 48n/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as inhibition of PLC-gamma1 phosphorylation by immuno-detection assay


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50443502
PNG
(CHEMBL3087820)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(cc3)C(=O)Nc3cccnc3)c2[nH]1
Show InChI InChI=1S/C23H18ClN7O2/c1-13-17(12-31(2)30-13)21-28-19-20(18(24)11-26-22(19)29-21)33-16-7-5-14(6-8-16)23(32)27-15-4-3-9-25-10-15/h3-12H,1-2H3,(H,27,32)(H,26,28,29)
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n/an/a 58n/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))
BDBM50443500
PNG
(CHEMBL3087784)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(cc3)C(=O)Nc3ccccc3)c2[nH]1
Show InChI InChI=1S/C24H19ClN6O2/c1-14-18(13-31(2)30-14)22-28-20-21(19(25)12-26-23(20)29-22)33-17-10-8-15(9-11-17)24(32)27-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,27,32)(H,26,28,29)
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n/an/a 65n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of autophosphorylation of N-terminal Myc tagged aurora-A at T288 in human HCT116 cells after 2 hrs


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))
BDBM50443500
PNG
(CHEMBL3087784)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(cc3)C(=O)Nc3ccccc3)c2[nH]1
Show InChI InChI=1S/C24H19ClN6O2/c1-14-18(13-31(2)30-14)22-28-20-21(19(25)12-26-23(20)29-22)33-17-10-8-15(9-11-17)24(32)27-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,27,32)(H,26,28,29)
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n/an/a 67n/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))
BDBM50443499
PNG
(CHEMBL3087823)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(cc3)C(=O)NC3CCC3)c2[nH]1
Show InChI InChI=1S/C22H21ClN6O2/c1-12-16(11-29(2)28-12)20-26-18-19(17(23)10-24-21(18)27-20)31-15-8-6-13(7-9-15)22(30)25-14-4-3-5-14/h6-11,14H,3-5H2,1-2H3,(H,25,30)(H,24,26,27)
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n/an/a 70n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of autophosphorylation of N-terminal Myc tagged aurora-A at T288 in human HeLa cells after 2 hrs


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))
BDBM50443501
PNG
(CHEMBL3085798)
Show SMILES Cc1cc(NC(=O)c2ccc(Oc3c(Cl)cnc4nc([nH]c34)-c3cn(C)nc3C)cc2)on1
Show InChI InChI=1S/C22H18ClN7O3/c1-11-8-17(33-29-11)25-22(31)13-4-6-14(7-5-13)32-19-16(23)9-24-21-18(19)26-20(27-21)15-10-30(3)28-12(15)2/h4-10H,1-3H3,(H,25,31)(H,24,26,27)
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n/an/a 71n/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))
BDBM50443504
PNG
(CHEMBL3087783)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(Nc3ccc(cc3)C(=O)Nc3ccccc3)c2[nH]1
Show InChI InChI=1S/C24H20ClN7O/c1-14-18(13-32(2)31-14)22-29-21-20(19(25)12-26-23(21)30-22)27-17-10-8-15(9-11-17)24(33)28-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,28,33)(H2,26,27,29,30)
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n/an/a 75n/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 B


(Homo sapiens (Human))
BDBM50443494
PNG
(CHEMBL3087776)
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-/m0/s1
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n/an/a 80n/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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443181
PNG
(CHEMBL3086535)
Show SMILES CN(C)Cc1ccc(cc1)C1CC1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1
Show InChI InChI=1S/C23H23N5OS/c1-28(2)13-14-3-5-15(6-4-14)18-10-19(18)22(29)27-23-26-20-8-7-16(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29)
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n/an/a 89n/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as inhibition of PLC-gamma1 phosphorylation by immuno-detection assay


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50443180
PNG
(CHEMBL3086536)
Show SMILES CN(C)Cc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1 |r|
Show InChI InChI=1S/C23H23N5OS/c1-28(2)13-14-3-5-15(6-4-14)18-10-19(18)22(29)27-23-26-20-8-7-16(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29)/t18-,19+/m1/s1
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n/an/a 91n/an/an/an/an/an/a



Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as inhibition of PLC-gamma1 phosphorylation by immuno-detection assay


Bioorg Med Chem Lett 23: 6331-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.069
BindingDB Entry DOI: 10.7270/Q2GX4D16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM50443501
PNG
(CHEMBL3085798)
Show SMILES Cc1cc(NC(=O)c2ccc(Oc3c(Cl)cnc4nc([nH]c34)-c3cn(C)nc3C)cc2)on1
Show InChI InChI=1S/C22H18ClN7O3/c1-11-8-17(33-29-11)25-22(31)13-4-6-14(7-5-13)32-19-16(23)9-24-21-18(19)26-20(27-21)15-10-30(3)28-12(15)2/h4-10H,1-3H3,(H,25,31)(H,24,26,27)
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n/an/a 95n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of autophosphorylation of N-terminal Myc tagged aurora-A at T288 in human HCT116 cells after 2 hrs


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 B


(Homo sapiens (Human))
BDBM50443496
PNG
(CHEMBL3087774)
Show SMILES CC(=O)NCc1cccc(c1)-c1c([nH]c2ncc(Cl)cc12)-c1cnn(C)c1
Show InChI InChI=1S/C20H18ClN5O/c1-12(27)22-8-13-4-3-5-14(6-13)18-17-7-16(21)10-23-20(17)25-19(18)15-9-24-26(2)11-15/h3-7,9-11H,8H2,1-2H3,(H,22,27)(H,23,25)
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n/an/a 97n/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))
BDBM50443500
PNG
(CHEMBL3087784)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(cc3)C(=O)Nc3ccccc3)c2[nH]1
Show InChI InChI=1S/C24H19ClN6O2/c1-14-18(13-31(2)30-14)22-28-20-21(19(25)12-26-23(20)29-22)33-17-10-8-15(9-11-17)24(32)27-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,27,32)(H,26,28,29)
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n/an/a 107n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of autophosphorylation of N-terminal Myc tagged aurora-A at T288 in human HeLa cells after 2 hrs


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))
BDBM50443496
PNG
(CHEMBL3087774)
Show SMILES CC(=O)NCc1cccc(c1)-c1c([nH]c2ncc(Cl)cc12)-c1cnn(C)c1
Show InChI InChI=1S/C20H18ClN5O/c1-12(27)22-8-13-4-3-5-14(6-13)18-17-7-16(21)10-23-20(17)25-19(18)15-9-24-26(2)11-15/h3-7,9-11H,8H2,1-2H3,(H,22,27)(H,23,25)
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n/an/a 118n/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
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50443500
PNG
(CHEMBL3087784)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(Oc3ccc(cc3)C(=O)Nc3ccccc3)c2[nH]1
Show InChI InChI=1S/C24H19ClN6O2/c1-14-18(13-31(2)30-14)22-28-20-21(19(25)12-26-23(20)29-22)33-17-10-8-15(9-11-17)24(32)27-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,27,32)(H,26,28,29)
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n/an/a 162n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of FLT3 (unknown origin) at 1 uM


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 B


(Homo sapiens (Human))
BDBM50443507
PNG
(CHEMBL3087782)
Show SMILES CN(Cc1ccccc1)c1c(Cl)cnc2nc([nH]c12)-c1cn(C)nc1C
Show InChI InChI=1S/C19H19ClN6/c1-12-14(11-26(3)24-12)18-22-16-17(15(20)9-21-19(16)23-18)25(2)10-13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3,(H,21,22,23)
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n/an/a 169n/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
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