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Compile Data Set for Download or QSAR

Found 12 hits from ARIAD Pharmaceuticals   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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))
BDBM81618
PNG
(2,6,9-Trisubstitute purine, 3)
Show SMILES OCCNc1nc(Nc2cccc(Cl)c2)c2ncn(CCc3cccc(O)c3)c2n1
Show InChI InChI=1S/C21H21ClN6O2/c22-15-4-2-5-16(12-15)25-19-18-20(27-21(26-19)23-8-10-29)28(13-24-18)9-7-14-3-1-6-17(30)11-14/h1-6,11-13,29-30H,7-10H2,(H2,23,25,26,27)
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n/an/a 25n/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
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM81619
PNG
(2,6,9-Trisubstitute purine, 4)
Show SMILES OCCNc1nc(Nc2ccccc2)c2ncn(CCc3cccc(O)c3)c2n1
Show InChI InChI=1S/C21H22N6O2/c28-12-10-22-21-25-19(24-16-6-2-1-3-7-16)18-20(26-21)27(14-23-18)11-9-15-5-4-8-17(29)13-15/h1-8,13-14,28-29H,9-12H2,(H2,22,24,25,26)
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n/an/a 26n/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
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM81620
PNG
(2,6,9-Trisubstitute purine, 5)
Show SMILES Oc1cccc(CCn2cnc3c(Nc4ccccc4)nc(nc23)C2CCCC2)c1
Show InChI InChI=1S/C24H25N5O/c30-20-12-6-7-17(15-20)13-14-29-16-25-21-23(26-19-10-2-1-3-11-19)27-22(28-24(21)29)18-8-4-5-9-18/h1-3,6-7,10-12,15-16,18,30H,4-5,8-9,13-14H2,(H,26,27,28)
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n/an/a 34n/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
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM81623
PNG
(2,6,9-Trisubstitute purine, 9 (AP23451))
Show SMILES CCn1cnc2c(Nc3ccc(cc3)P(O)(=O)CP(O)(O)=O)nc(NC3CCC(N)CC3)nc12
Show InChI InChI=1S/C20H29N7O5P2/c1-2-27-11-22-17-18(25-20(26-19(17)27)24-15-5-3-13(21)4-6-15)23-14-7-9-16(10-8-14)33(28,29)12-34(30,31)32/h7-11,13,15H,2-6,12,21H2,1H3,(H,28,29)(H2,30,31,32)(H2,23,24,25,26)
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n/an/a 67n/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
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM27216
PNG
((2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
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n/an/a 70n/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 (docked)
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM81622
PNG
(2,6,9-Trisubstitute purine, 8)
Show SMILES CC(C)n1cnc2c(Nc3ccc(cc3)P(O)(=O)CP(O)(O)=O)nc(NC3CCC(N)CC3)nc12
Show InChI InChI=1S/C21H31N7O5P2/c1-13(2)28-11-23-18-19(26-21(27-20(18)28)25-16-5-3-14(22)4-6-16)24-15-7-9-17(10-8-15)34(29,30)12-35(31,32)33/h7-11,13-14,16H,3-6,12,22H2,1-2H3,(H,29,30)(H2,31,32,33)(H2,24,25,26,27)
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n/an/a 239n/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
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM27216
PNG
((2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
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n/an/a 240n/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))
BDBM50113707
PNG
(2,6,9-Trisubstitute purine, 2 | 2-(2-hydroxyethyla...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc12
Show InChI InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
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n/an/a 1.59E+3n/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
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM81623
PNG
(2,6,9-Trisubstitute purine, 9 (AP23451))
Show SMILES CCn1cnc2c(Nc3ccc(cc3)P(O)(=O)CP(O)(O)=O)nc(NC3CCC(N)CC3)nc12
Show InChI InChI=1S/C20H29N7O5P2/c1-2-27-11-22-17-18(25-20(26-19(17)27)24-15-5-3-13(21)4-6-15)23-14-7-9-16(10-8-14)33(28,29)12-34(30,31)32/h7-11,13,15H,2-6,12,21H2,1H3,(H,28,29)(H2,30,31,32)(H2,23,24,25,26)
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n/an/a 2.01E+3n/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
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM81621
PNG
(2,6,9-Trisubstitute purine, 7)
Show SMILES CC(C)n1cnc2c(Nc3ccc(cc3)P(O)(=O)CP(O)(O)=O)nc(NCCO)nc12
Show InChI InChI=1S/C17H24N6O6P2/c1-11(2)23-9-19-14-15(21-17(18-7-8-24)22-16(14)23)20-12-3-5-13(6-4-12)30(25,26)10-31(27,28)29/h3-6,9,11,24H,7-8,10H2,1-2H3,(H,25,26)(H2,27,28,29)(H2,18,20,21,22)
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n/an/a 2.11E+3n/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
Cyclin-dependent kinase 2


(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 2.09E+4n/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