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Compile Data Set for Download or QSAR

Found 307 hits with Last Name = 'sundaramoorthi' and Initial = 'r'   
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 Lyn


(Homo sapiens (Human))
BDBM50345579
PNG
(5-((5-(4-((4-(2-hydroxyethyl)piperazin-1-yl)methyl...)
Show SMILES CNC(=O)c1ncc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(c2)C(F)(F)F)n1C
Show InChI InChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-27(37(25)3)29(42)34-2)28(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-12-10-38(11-13-39)14-15-40/h4-6,8,16-18,40H,10-15,19H2,1-3H3,(H,34,42)(H,36,41)
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n/an/a<0.150n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human LYN using poly[Glu:Tyr] by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50345579
PNG
(5-((5-(4-((4-(2-hydroxyethyl)piperazin-1-yl)methyl...)
Show SMILES CNC(=O)c1ncc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(c2)C(F)(F)F)n1C
Show InChI InChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-27(37(25)3)29(42)34-2)28(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-12-10-38(11-13-39)14-15-40/h4-6,8,16-18,40H,10-15,19H2,1-3H3,(H,34,42)(H,36,41)
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n/an/a 0.200n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50345579
PNG
(5-((5-(4-((4-(2-hydroxyethyl)piperazin-1-yl)methyl...)
Show SMILES CNC(=O)c1ncc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(c2)C(F)(F)F)n1C
Show InChI InChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-27(37(25)3)29(42)34-2)28(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-12-10-38(11-13-39)14-15-40/h4-6,8,16-18,40H,10-15,19H2,1-3H3,(H,34,42)(H,36,41)
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n/an/a 0.200n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human RET using KKKSPGEYVNIEFG by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50244622
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES CN1CCN(CC1)c1nc(Nc2ccc(cc2)P(C)(C)=O)c2ncn(\C=C\c3c(C)cccc3C)c2n1
Show InChI InChI=1S/C28H34N7OP/c1-20-7-6-8-21(2)24(20)13-14-35-19-29-25-26(30-22-9-11-23(12-10-22)37(4,5)36)31-28(32-27(25)35)34-17-15-33(3)16-18-34/h6-14,19H,15-18H2,1-5H3,(H,30,31,32)/b14-13+
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n/an/a<0.230n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by TR-FRET assay


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50244621
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES Cc1cccc(C)c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)nc(nc12)N1CCOCC1
Show InChI InChI=1S/C27H31N6O2P/c1-19-6-5-7-20(2)23(19)12-13-33-18-28-24-25(29-21-8-10-22(11-9-21)36(3,4)34)30-27(31-26(24)33)32-14-16-35-17-15-32/h5-13,18H,14-17H2,1-4H3,(H,29,30,31)/b13-12+
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n/an/a<0.230n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by TR-FRET assay


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50132351
PNG
(({4-[6-(2,6-Dichloro-phenyl)-8-(3-dimethylamino-pr...)
Show SMILES CN(C)CCCn1c2nc(Nc3ccc(cc3)P(O)(=O)CP(O)(O)=O)ncc2cc(-c2c(Cl)cccc2Cl)c1=O
Show InChI InChI=1S/C25H27Cl2N5O6P2/c1-31(2)11-4-12-32-23-16(13-19(24(32)33)22-20(26)5-3-6-21(22)27)14-28-25(30-23)29-17-7-9-18(10-8-17)39(34,35)15-40(36,37)38/h3,5-10,13-14H,4,11-12,15H2,1-2H3,(H,34,35)(H,28,29,30)(H2,36,37,38)
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n/an/a 0.300n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src protein tryrosine kinase


Bioorg Med Chem Lett 13: 3071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00649-8
BindingDB Entry DOI: 10.7270/Q21J995T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50322535
PNG
(3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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n/an/a 0.370n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ABL autophosphorylation


J Med Chem 53: 4701-19 (2010)


Article DOI: 10.1021/jm100395q
BindingDB Entry DOI: 10.7270/Q27P8ZKX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50314074
PNG
(2,6,9-Trisubstitute purine, 6 (AP23464) | 3-(2-(2-...)
Show SMILES CP(C)(=O)c1ccc(Nc2nc(nc3n(CCc4cccc(O)c4)cnc23)C2CCCC2)cc1
Show InChI InChI=1S/C26H30N5O2P/c1-34(2,33)22-12-10-20(11-13-22)28-25-23-26(30-24(29-25)19-7-3-4-8-19)31(17-27-23)15-14-18-6-5-9-21(32)16-18/h5-6,9-13,16-17,19,32H,3-4,7-8,14-15H2,1-2H3,(H,28,29,30)
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n/an/a 0.450n/an/an/an/a7.44



ARIAD Pharmaceuticals



Assay Description
Inhibition of human Src kinase activity by ARIAD compounds were measured in a homogeneous time-resolved fluorescence resonance energy transfer (TR-FR...


Chem Biol Drug Des 67: 46-57 (2006)


Article DOI: 10.1111/j.1747-0285.2005.00316.x
BindingDB Entry DOI: 10.7270/Q2M61HRQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50244666
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES Cc1cccc(C)c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)nc(Oc3cccnc3)nc12
Show InChI InChI=1S/C28H27N6O2P/c1-19-7-5-8-20(2)24(19)14-16-34-18-30-25-26(31-21-10-12-23(13-11-21)37(3,4)35)32-28(33-27(25)34)36-22-9-6-15-29-17-22/h5-18H,1-4H3,(H,31,32,33)/b16-14+
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n/an/a<0.460n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by TR-FRET assay


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50025051
PNG
(CHEMBL461768)
Show SMILES CN1CCC(CC1)c1nc(Nc2ccc(cc2)P(C)(C)=O)c2ncn(\C=C\c3c(C)cccc3C)c2n1
Show InChI InChI=1S/C29H35N6OP/c1-20-7-6-8-21(2)25(20)15-18-35-19-30-26-28(31-23-9-11-24(12-10-23)37(4,5)36)32-27(33-29(26)35)22-13-16-34(3)17-14-22/h6-12,15,18-19,22H,13-14,16-17H2,1-5H3,(H,31,32,33)/b18-15+
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n/an/a<0.460n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by TR-FRET assay


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50025051
PNG
(CHEMBL461768)
Show SMILES CN1CCC(CC1)c1nc(Nc2ccc(cc2)P(C)(C)=O)c2ncn(\C=C\c3c(C)cccc3C)c2n1
Show InChI InChI=1S/C29H35N6OP/c1-20-7-6-8-21(2)25(20)15-18-35-19-30-26-28(31-23-9-11-24(12-10-23)37(4,5)36)32-27(33-29(26)35)22-13-16-34(3)17-14-22/h6-12,15,18-19,22H,13-14,16-17H2,1-5H3,(H,31,32,33)/b18-15+
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n/an/a<0.460n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl kinase


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50244663
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES CC(C)Oc1nc(Nc2ccc(cc2)P(C)(C)=O)c2ncn(\C=C\c3c(C)cccc3C)c2n1
Show InChI InChI=1S/C26H30N5O2P/c1-17(2)33-26-29-24(28-20-10-12-21(13-11-20)34(5,6)32)23-25(30-26)31(16-27-23)15-14-22-18(3)8-7-9-19(22)4/h7-17H,1-6H3,(H,28,29,30)/b15-14+
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n/an/a<0.460n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by TR-FRET assay


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50244664
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES COCCOc1nc(Nc2ccc(cc2)P(C)(C)=O)c2ncn(\C=C\c3c(C)cccc3C)c2n1
Show InChI InChI=1S/C26H30N5O3P/c1-18-7-6-8-19(2)22(18)13-14-31-17-27-23-24(29-26(30-25(23)31)34-16-15-33-3)28-20-9-11-21(12-10-20)35(4,5)32/h6-14,17H,15-16H2,1-5H3,(H,28,29,30)/b14-13+
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n/an/a<0.460n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by TR-FRET assay


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50025052
PNG
(CHEMBL517256)
Show SMILES Cc1cccc(C)c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)nc(CCC#N)nc12
Show InChI InChI=1S/C26H27N6OP/c1-18-7-5-8-19(2)22(18)14-16-32-17-28-24-25(30-23(9-6-15-27)31-26(24)32)29-20-10-12-21(13-11-20)34(3,4)33/h5,7-8,10-14,16-17H,6,9H2,1-4H3,(H,29,30,31)/b16-14+
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n/an/a<0.460n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by TR-FRET assay


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50244569
PNG
(AP24283 | CHEMBL510893 | N-(4-(dimethylphosphoryl)...)
Show SMILES Cc1ccc2[nH]ncc2c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)ncnc12
Show InChI InChI=1S/C23H22N7OP/c1-15-4-9-20-19(12-27-29-20)18(15)10-11-30-14-26-21-22(24-13-25-23(21)30)28-16-5-7-17(8-6-16)32(2,3)31/h4-14H,1-3H3,(H,27,29)(H,24,25,28)/b11-10+
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n/an/a<0.460n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by TR-FRET assay


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50244569
PNG
(AP24283 | CHEMBL510893 | N-(4-(dimethylphosphoryl)...)
Show SMILES Cc1ccc2[nH]ncc2c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)ncnc12
Show InChI InChI=1S/C23H22N7OP/c1-15-4-9-20-19(12-27-29-20)18(15)10-11-30-14-26-21-22(24-13-25-23(21)30)28-16-5-7-17(8-6-16)32(2,3)31/h4-14H,1-3H3,(H,27,29)(H,24,25,28)/b11-10+
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n/an/a<0.460n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl kinase


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50025052
PNG
(CHEMBL517256)
Show SMILES Cc1cccc(C)c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)nc(CCC#N)nc12
Show InChI InChI=1S/C26H27N6OP/c1-18-7-5-8-19(2)22(18)14-16-32-17-28-24-25(30-23(9-6-15-27)31-26(24)32)29-20-10-12-21(13-11-20)34(3,4)33/h5,7-8,10-14,16-17H,6,9H2,1-4H3,(H,29,30,31)/b16-14+
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n/an/a<0.460n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl kinase


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50244623
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES Cc1cccc(C)c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)nc(nc12)-n1ccnc1
Show InChI InChI=1S/C26H26N7OP/c1-18-6-5-7-19(2)22(18)12-14-32-17-28-23-24(29-20-8-10-21(11-9-20)35(3,4)34)30-26(31-25(23)32)33-15-13-27-16-33/h5-17H,1-4H3,(H,29,30,31)/b14-12+
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n/an/a<0.460n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by TR-FRET assay


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50244624
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES COc1nc(Nc2ccc(cc2)P(C)(C)=O)c2ncn(\C=C\c3c(C)cccc3C)c2n1
Show InChI InChI=1S/C24H26N5O2P/c1-16-7-6-8-17(2)20(16)13-14-29-15-25-21-22(27-24(31-3)28-23(21)29)26-18-9-11-19(12-10-18)32(4,5)30/h6-15H,1-5H3,(H,26,27,28)/b14-13+
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n/an/a<0.460n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by TR-FRET assay


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50244666
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES Cc1cccc(C)c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)nc(Oc3cccnc3)nc12
Show InChI InChI=1S/C28H27N6O2P/c1-19-7-5-8-20(2)24(19)14-16-34-18-30-25-26(31-21-10-12-23(13-11-21)37(3,4)35)32-28(33-27(25)34)36-22-9-6-15-29-17-22/h5-18H,1-4H3,(H,31,32,33)/b16-14+
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n/an/a 0.5n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl kinase


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Ephrin receptor


(Homo sapiens (Human))
BDBM50345579
PNG
(5-((5-(4-((4-(2-hydroxyethyl)piperazin-1-yl)methyl...)
Show SMILES CNC(=O)c1ncc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(c2)C(F)(F)F)n1C
Show InChI InChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-27(37(25)3)29(42)34-2)28(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-12-10-38(11-13-39)14-15-40/h4-6,8,16-18,40H,10-15,19H2,1-3H3,(H,34,42)(H,36,41)
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n/an/a 0.600n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human EPHA2 using poly[Glu:Tyr] peptide substrate by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50244712
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES CC(C)c1nc(Nc2ccc(cc2)P(C)(C)=O)c2ncn(\C=C\c3c(C)cccc3C)c2n1
Show InChI InChI=1S/C26H30N5OP/c1-17(2)24-29-25(28-20-10-12-21(13-11-20)33(5,6)32)23-26(30-24)31(16-27-23)15-14-22-18(3)8-7-9-19(22)4/h7-17H,1-6H3,(H,28,29,30)/b15-14+
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n/an/a 0.890n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by TR-FRET assay


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Ephrin type-A receptor 3 (EPHA3)


(Homo sapiens (Human))
BDBM50345579
PNG
(5-((5-(4-((4-(2-hydroxyethyl)piperazin-1-yl)methyl...)
Show SMILES CNC(=O)c1ncc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(c2)C(F)(F)F)n1C
Show InChI InChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-27(37(25)3)29(42)34-2)28(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-12-10-38(11-13-39)14-15-40/h4-6,8,16-18,40H,10-15,19H2,1-3H3,(H,34,42)(H,36,41)
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n/an/a 1.20n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human EPHA3 using poly[Glu:Tyr] peptide substrate by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50345579
PNG
(5-((5-(4-((4-(2-hydroxyethyl)piperazin-1-yl)methyl...)
Show SMILES CNC(=O)c1ncc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(c2)C(F)(F)F)n1C
Show InChI InChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-27(37(25)3)29(42)34-2)28(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-12-10-38(11-13-39)14-15-40/h4-6,8,16-18,40H,10-15,19H2,1-3H3,(H,34,42)(H,36,41)
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n/an/a 1.30n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PDGFRalpha using poly[Glu:Tyr] by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50244713
PNG
(9-(2,6-dimethylstyryl)-2-cyclopentyl-N-(4-(dimethy...)
Show SMILES Cc1cccc(C)c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)nc(nc12)C1CCCC1
Show InChI InChI=1S/C28H32N5OP/c1-19-8-7-9-20(2)24(19)16-17-33-18-29-25-27(30-22-12-14-23(15-13-22)35(3,4)34)31-26(32-28(25)33)21-10-5-6-11-21/h7-9,12-18,21H,5-6,10-11H2,1-4H3,(H,30,31,32)/b17-16+
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n/an/a 1.30n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by TR-FRET assay


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50244572
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES Cc1cccc(C)c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)nc(nc12)N1CCCC1
Show InChI InChI=1S/C27H31N6OP/c1-19-8-7-9-20(2)23(19)14-17-33-18-28-24-25(29-21-10-12-22(13-11-21)35(3,4)34)30-27(31-26(24)33)32-15-5-6-16-32/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,29,30,31)/b17-14+
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n/an/a 1.40n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by TR-FRET assay


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 2


(Homo sapiens (Human))
BDBM50345579
PNG
(5-((5-(4-((4-(2-hydroxyethyl)piperazin-1-yl)methyl...)
Show SMILES CNC(=O)c1ncc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(c2)C(F)(F)F)n1C
Show InChI InChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-27(37(25)3)29(42)34-2)28(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-12-10-38(11-13-39)14-15-40/h4-6,8,16-18,40H,10-15,19H2,1-3H3,(H,34,42)(H,36,41)
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n/an/a 1.5n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human FGFR2 using poly[Glu:Tyr] peptide substrate by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50322533
PNG
(3-(2-(6-amino-9H-purin-9-yl)vinyl)-4-methyl-N-(3-(...)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(\C=C\n3cnc4c(N)ncnc34)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C26H21F3N8O/c1-15-3-4-18(7-17(15)5-6-36-14-34-22-23(30)31-12-32-24(22)36)25(38)35-20-8-19(26(27,28)29)9-21(10-20)37-11-16(2)33-13-37/h3-14H,1-2H3,(H,35,38)(H2,30,31,32)/b6-5+
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n/an/a 1.60n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type human ABL after 1 hr by TR-FRET assay


J Med Chem 53: 4701-19 (2010)


Article DOI: 10.1021/jm100395q
BindingDB Entry DOI: 10.7270/Q27P8ZKX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50244664
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES COCCOc1nc(Nc2ccc(cc2)P(C)(C)=O)c2ncn(\C=C\c3c(C)cccc3C)c2n1
Show InChI InChI=1S/C26H30N5O3P/c1-18-7-6-8-19(2)22(18)13-14-31-17-27-23-24(29-26(30-25(23)31)34-16-15-33-3)28-20-9-11-21(12-10-20)35(4,5)32/h6-14,17H,15-16H2,1-5H3,(H,28,29,30)/b14-13+
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n/an/a 1.60n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl kinase


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50244623
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES Cc1cccc(C)c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)nc(nc12)-n1ccnc1
Show InChI InChI=1S/C26H26N7OP/c1-18-6-5-7-19(2)22(18)12-14-32-17-28-23-24(29-20-8-10-21(11-9-20)35(3,4)34)30-26(31-25(23)32)33-15-13-27-16-33/h5-17H,1-4H3,(H,29,30,31)/b14-12+
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n/an/a 1.60n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl kinase


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50244624
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES COc1nc(Nc2ccc(cc2)P(C)(C)=O)c2ncn(\C=C\c3c(C)cccc3C)c2n1
Show InChI InChI=1S/C24H26N5O2P/c1-16-7-6-8-17(2)20(16)13-14-29-15-25-21-22(27-24(31-3)28-23(21)29)26-18-9-11-19(12-10-18)32(4,5)30/h6-15H,1-5H3,(H,26,27,28)/b14-13+
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n/an/a 1.80n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl kinase


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50345579
PNG
(5-((5-(4-((4-(2-hydroxyethyl)piperazin-1-yl)methyl...)
Show SMILES CNC(=O)c1ncc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(c2)C(F)(F)F)n1C
Show InChI InChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-27(37(25)3)29(42)34-2)28(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-12-10-38(11-13-39)14-15-40/h4-6,8,16-18,40H,10-15,19H2,1-3H3,(H,34,42)(H,36,41)
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n/an/a 1.80n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human FGFR1 using KKKSPGEYVNIEFG peptide substrate by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50244385
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dipropylphosphoryl)ph...)
Show SMILES CCCP(=O)(CCC)c1ccc(Nc2nc(nc3n(\C=C\c4c(C)cccc4C)cnc23)C(C)C)cc1
Show InChI InChI=1S/C30H38N5OP/c1-7-18-37(36,19-8-2)25-14-12-24(13-15-25)32-29-27-30(34-28(33-29)21(3)4)35(20-31-27)17-16-26-22(5)10-9-11-23(26)6/h9-17,20-21H,7-8,18-19H2,1-6H3,(H,32,33,34)/b17-16+
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n/an/a 1.80n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Src kinase by TR-FRET assay


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50345579
PNG
(5-((5-(4-((4-(2-hydroxyethyl)piperazin-1-yl)methyl...)
Show SMILES CNC(=O)c1ncc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(c2)C(F)(F)F)n1C
Show InChI InChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-27(37(25)3)29(42)34-2)28(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-12-10-38(11-13-39)14-15-40/h4-6,8,16-18,40H,10-15,19H2,1-3H3,(H,34,42)(H,36,41)
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n/an/a 2n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human FLT3 using EAIYAAPFAKKK peptide substrate by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50132348
PNG
(({4-[6-(2,6-Dichloro-phenyl)-8-methyl-7-oxo-7,8-di...)
Show SMILES Cn1c2nc(Nc3ccc(cc3)P(O)(=O)CP(O)(O)=O)ncc2cc(-c2c(Cl)cccc2Cl)c1=O
Show InChI InChI=1S/C21H18Cl2N4O6P2/c1-27-19-12(9-15(20(27)28)18-16(22)3-2-4-17(18)23)10-24-21(26-19)25-13-5-7-14(8-6-13)34(29,30)11-35(31,32)33/h2-10H,11H2,1H3,(H,29,30)(H,24,25,26)(H2,31,32,33)
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n/an/a 2n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src protein tryrosine kinase


Bioorg Med Chem Lett 13: 3071-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00649-8
BindingDB Entry DOI: 10.7270/Q21J995T
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50345579
PNG
(5-((5-(4-((4-(2-hydroxyethyl)piperazin-1-yl)methyl...)
Show SMILES CNC(=O)c1ncc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(c2)C(F)(F)F)n1C
Show InChI InChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-27(37(25)3)29(42)34-2)28(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-12-10-38(11-13-39)14-15-40/h4-6,8,16-18,40H,10-15,19H2,1-3H3,(H,34,42)(H,36,41)
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n/an/a 2.20n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Tie2/TEK using poly[Glu:Tyr] by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50322564
PNG
(3-[2-(Imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-meth...)
Show SMILES Cc1ccc(cc1C#Cc1cnc2cccnn12)C(=O)Nc1ccc(CN2CCNCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C28H25F3N6O/c1-19-4-5-21(15-20(19)7-9-24-17-33-26-3-2-10-34-37(24)26)27(38)35-23-8-6-22(25(16-23)28(29,30)31)18-36-13-11-32-12-14-36/h2-6,8,10,15-17,32H,11-14,18H2,1H3,(H,35,38)
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n/an/a 2.30n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type human ABL after 1 hr by TR-FRET assay


J Med Chem 53: 4701-19 (2010)


Article DOI: 10.1021/jm100395q
BindingDB Entry DOI: 10.7270/Q27P8ZKX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50322538
PNG
(3-[2-(8-Aminoimidazo[1,2-a]pyridin-3-yl)ethynyl]-N...)
Show SMILES Cc1ccc(cc1C#Cc1cnc2c(N)cccn12)C(=O)Nc1cc(cc(c1)C(F)(F)F)-n1ccnc1
Show InChI InChI=1S/C27H19F3N6O/c1-17-4-5-19(11-18(17)6-7-22-15-33-25-24(31)3-2-9-36(22)25)26(37)34-21-12-20(27(28,29)30)13-23(14-21)35-10-8-32-16-35/h2-5,8-16H,31H2,1H3,(H,34,37)
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n/an/a 2.30n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type human ABL after 1 hr by TR-FRET assay


J Med Chem 53: 4701-19 (2010)


Article DOI: 10.1021/jm100395q
BindingDB Entry DOI: 10.7270/Q27P8ZKX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50322561
PNG
(3-[2-(Imidazo[1,2-a]pyrazin-3-yl)ethynyl]-4-methyl...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cnccn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-20-3-4-22(15-21(20)6-8-25-17-34-27-18-33-9-10-38(25)27)28(39)35-24-7-5-23(26(16-24)29(30,31)32)19-37-13-11-36(2)12-14-37/h3-5,7,9-10,15-18H,11-14,19H2,1-2H3,(H,35,39)
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n/an/a 2.30n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type human ABL after 1 hr by TR-FRET assay


J Med Chem 53: 4701-19 (2010)


Article DOI: 10.1021/jm100395q
BindingDB Entry DOI: 10.7270/Q27P8ZKX
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50345579
PNG
(5-((5-(4-((4-(2-hydroxyethyl)piperazin-1-yl)methyl...)
Show SMILES CNC(=O)c1ncc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(c2)C(F)(F)F)n1C
Show InChI InChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-27(37(25)3)29(42)34-2)28(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-12-10-38(11-13-39)14-15-40/h4-6,8,16-18,40H,10-15,19H2,1-3H3,(H,34,42)(H,36,41)
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n/an/a 2.30n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VEGFR2 using poly[Glu:Tyr] by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50322568
PNG
(CHEMBL1172718 | N-{3-Chloro-4-[(4-methylpiperazin-...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2Cl)CC1
Show InChI InChI=1S/C28H27ClN6O/c1-20-5-6-22(16-21(20)8-10-25-18-30-27-4-3-11-31-35(25)27)28(36)32-24-9-7-23(26(29)17-24)19-34-14-12-33(2)13-15-34/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,32,36)
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n/an/a 2.40n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type human ABL after 1 hr by TR-FRET assay


J Med Chem 53: 4701-19 (2010)


Article DOI: 10.1021/jm100395q
BindingDB Entry DOI: 10.7270/Q27P8ZKX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50244527
PNG
(9-(2-(1H-indazol-4-yl)vinyl)-N-(4-(dimethylphospho...)
Show SMILES CP(C)(=O)c1ccc(Nc2ncnc3n(\C=C\c4cccc5[nH]ncc45)cnc23)cc1
Show InChI InChI=1S/C22H20N7OP/c1-31(2,30)17-8-6-16(7-9-17)27-21-20-22(24-13-23-21)29(14-25-20)11-10-15-4-3-5-19-18(15)12-26-28-19/h3-14H,1-2H3,(H,26,28)(H,23,24,27)/b11-10+
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n/an/a 2.40n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl kinase


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50345579
PNG
(5-((5-(4-((4-(2-hydroxyethyl)piperazin-1-yl)methyl...)
Show SMILES CNC(=O)c1ncc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(c2)C(F)(F)F)n1C
Show InChI InChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-27(37(25)3)29(42)34-2)28(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-12-10-38(11-13-39)14-15-40/h4-6,8,16-18,40H,10-15,19H2,1-3H3,(H,34,42)(H,36,41)
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n/an/a 2.60n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PDGFRbeta using poly[Glu:Tyr] by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (Human))
BDBM50345579
PNG
(5-((5-(4-((4-(2-hydroxyethyl)piperazin-1-yl)methyl...)
Show SMILES CNC(=O)c1ncc(C#Cc2cc(ccc2C)C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(c2)C(F)(F)F)n1C
Show InChI InChI=1S/C30H33F3N6O3/c1-20-4-5-22(16-21(20)7-9-25-18-35-27(37(25)3)29(42)34-2)28(41)36-24-8-6-23(26(17-24)30(31,32)33)19-39-12-10-38(11-13-39)14-15-40/h4-6,8,16-18,40H,10-15,19H2,1-3H3,(H,34,42)(H,36,41)
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n/an/a 2.60n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human VEGFR3 using poly[Glu:Tyr] by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50244524
PNG
(9-(2-chloro-6-methylstyryl)-N-(4-(dimethylphosphor...)
Show SMILES Cc1cccc(Cl)c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)ncnc12
Show InChI InChI=1S/C22H21ClN5OP/c1-15-5-4-6-19(23)18(15)11-12-28-14-26-20-21(24-13-25-22(20)28)27-16-7-9-17(10-8-16)30(2,3)29/h4-14H,1-3H3,(H,24,25,27)/b12-11+
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n/an/a 2.80n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl kinase


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50244621
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES Cc1cccc(C)c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)nc(nc12)N1CCOCC1
Show InChI InChI=1S/C27H31N6O2P/c1-19-6-5-7-20(2)23(19)12-13-33-18-28-24-25(29-21-8-10-22(11-9-21)36(3,4)34)30-27(31-26(24)33)32-14-16-35-17-15-32/h5-13,18H,14-17H2,1-4H3,(H,29,30,31)/b13-12+
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n/an/a 3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl kinase


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM50244430
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES Cc1cccc(C)c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)ncnc12
Show InChI InChI=1S/C23H24N5OP/c1-16-6-5-7-17(2)20(16)12-13-28-15-26-21-22(24-14-25-23(21)28)27-18-8-10-19(11-9-18)30(3,4)29/h5-15H,1-4H3,(H,24,25,27)/b13-12+
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n/an/a 3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Fms


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50345584
PNG
(5-((5-(4-((4-(2-hydroxyethyl)piperazin-1-yl)methyl...)
Show SMILES Cc1ccc(cc1C#Cc1cnc(C(N)=O)n1C)C(=O)Nc1ccc(CN2CCN(CCO)CC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C29H31F3N6O3/c1-19-3-4-21(15-20(19)6-8-24-17-34-27(26(33)40)36(24)2)28(41)35-23-7-5-22(25(16-23)29(30,31)32)18-38-11-9-37(10-12-38)13-14-39/h3-5,7,15-17,39H,9-14,18H2,1-2H3,(H2,33,40)(H,35,41)
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n/an/a 3.60n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50244430
PNG
(9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)ph...)
Show SMILES Cc1cccc(C)c1\C=C\n1cnc2c(Nc3ccc(cc3)P(C)(C)=O)ncnc12
Show InChI InChI=1S/C23H24N5OP/c1-16-6-5-7-17(2)20(16)12-13-28-15-26-21-22(24-14-25-23(21)28)27-18-8-10-19(11-9-18)30(3,4)29/h5-15H,1-4H3,(H,24,25,27)/b13-12+
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n/an/a 3.60n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl kinase


Bioorg Med Chem Lett 18: 4907-12 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.042
BindingDB Entry DOI: 10.7270/Q2H41R78
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50345587
PNG
(1-methyl-5-((2-methyl-5-(4-((4-methylpiperazin-1-y...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc(C(N)=O)n3C)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C28H29F3N6O2/c1-18-4-5-20(14-19(18)7-9-23-16-33-26(25(32)38)36(23)3)27(39)34-22-8-6-21(24(15-22)28(29,30)31)17-37-12-10-35(2)11-13-37/h4-6,8,14-16H,10-13,17H2,1-3H3,(H2,32,38)(H,34,39)
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n/an/a 3.60n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate by Hotspot assay


Bioorg Med Chem Lett 21: 3743-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.060
BindingDB Entry DOI: 10.7270/Q21G0MM8
More data for this
Ligand-Target Pair
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