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Compile Data Set for Download or QSAR

Found 235 hits with Last Name = 'pradeepan' and Initial = 's'   
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
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
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
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 4n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 2 (CDK2)


Bioorg Med Chem Lett 13: 3067-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00648-6
BindingDB Entry DOI: 10.7270/Q25B01V7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM3071
PNG
(2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 38 | 2-ani...)
Show SMILES Cn1c2nc(Nc3ccccc3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O
Show InChI InChI=1S/C20H14Cl2N4O/c1-26-18-12(11-23-20(25-18)24-13-6-3-2-4-7-13)10-14(19(26)27)17-15(21)8-5-9-16(17)22/h2-11H,1H3,(H,23,24,25)
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n/an/a 16n/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
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50451556
PNG
(CHEMBL3084838)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(cc2)P(O)(=O)CP(O)(O)=O)c2ncn(C3CCCC3)c2n1
Show InChI InChI=1S/C23H33N7O5P2/c24-15-5-7-17(8-6-15)27-23-28-21(20-22(29-23)30(13-25-20)18-3-1-2-4-18)26-16-9-11-19(12-10-16)36(31,32)14-37(33,34)35/h9-13,15,17-18H,1-8,14,24H2,(H,31,32)(H2,33,34,35)(H2,26,27,28,29)/t15-,17-
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n/an/a 41n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src-mediated dentine resorption in rabbit-osteoclast assay


Bioorg Med Chem Lett 13: 3067-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00648-6
BindingDB Entry DOI: 10.7270/Q25B01V7
More data for this
Ligand-Target Pair
Neuronal proto-oncogene tyrosine-protein kinase Src


(Mus musculus (Mouse))
BDBM50318870
PNG
(((4-(2-(cis-4-aminocyclohexyl)-9-ethyl-9H-purin-6-...)
Show SMILES CCn1cnc2c(Nc3ccc(cc3)P(O)(=O)CP(O)(O)=O)nc(nc12)[C@H]1CC[C@H](N)CC1
Show InChI InChI=1S/C20H28N6O5P2/c1-2-26-11-22-17-19(24-18(25-20(17)26)13-3-5-14(21)6-4-13)23-15-7-9-16(10-8-15)32(27,28)12-33(29,30)31/h7-11,13-14H,2-6,12,21H2,1H3,(H,27,28)(H,23,24,25)(H2,29,30,31)/t13-,14-
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n/an/a 68n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
2,6,9-Trisubstituted purines were evaluated for their src kinase inhibitory activities using an ELISA assay.


Chem Biol Drug Des 71: 97-105 (2008)


Article DOI: 10.1111/j.1747-0285.2007.00615.x
BindingDB Entry DOI: 10.7270/Q2FF3QTQ
More data for this
Ligand-Target Pair
Neuronal proto-oncogene tyrosine-protein kinase Src


(Mus musculus (Mouse))
BDBM81725
PNG
(2,6,9-Trisubstituted Purine, AP23517)
Show SMILES CCn1cnc2c(Nc3ccccc3)nc(nc12)[C@H]1CC[C@H](N)CC1
Show InChI InChI=1S/C19H24N6/c1-2-25-12-21-16-18(22-15-6-4-3-5-7-15)23-17(24-19(16)25)13-8-10-14(20)11-9-13/h3-7,12-14H,2,8-11,20H2,1H3,(H,22,23,24)/t13-,14-
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n/an/a 73n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
2,6,9-Trisubstituted purines were evaluated for their src kinase inhibitory activities using an ELISA assay.


Chem Biol Drug Des 71: 97-105 (2008)


Article DOI: 10.1111/j.1747-0285.2007.00615.x
BindingDB Entry DOI: 10.7270/Q2FF3QTQ
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50132352
PNG
(({3-[6-(2,6-Dichloro-phenyl)-8-methyl-7-oxo-7,8-di...)
Show SMILES Cn1c2nc(Nc3cccc(c3)P(O)(=O)CP(O)(O)=O)ncc2cc(-c2c(Cl)cccc2Cl)c1=O
Show InChI InChI=1S/C21H18Cl2N4O6P2/c1-27-19-12(8-15(20(27)28)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-13-4-2-5-14(9-13)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 77n/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
Neuronal proto-oncogene tyrosine-protein kinase Src


(Mus musculus (Mouse))
BDBM81723
PNG
(2,6,9-Trisubstituted Purine, 10)
Show SMILES CCn1cnc2c(Nc3ccc(cc3)P(O)(=O)CP(O)(O)=O)nc(C[C@@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C21H30N6O5P2/c1-2-27-12-23-19-20(25-18(26-21(19)27)11-14-3-5-15(22)6-4-14)24-16-7-9-17(10-8-16)33(28,29)13-34(30,31)32/h7-10,12,14-15H,2-6,11,13,22H2,1H3,(H,28,29)(H,24,25,26)(H2,30,31,32)/t14-,15+
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n/an/a 101n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
2,6,9-Trisubstituted purines were evaluated for their src kinase inhibitory activities using an ELISA assay.


Chem Biol Drug Des 71: 97-105 (2008)


Article DOI: 10.1111/j.1747-0285.2007.00615.x
BindingDB Entry DOI: 10.7270/Q2FF3QTQ
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50451553
PNG
(CHEMBL3084839)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccccc2)c2ncn(C3CCCC3)c2n1
Show InChI InChI=1S/C22H29N7/c23-15-10-12-17(13-11-15)26-22-27-20(25-16-6-2-1-3-7-16)19-21(28-22)29(14-24-19)18-8-4-5-9-18/h1-3,6-7,14-15,17-18H,4-5,8-13,23H2,(H2,25,26,27,28)/t15-,17-
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n/an/a 141n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src-mediated dentine resorption in rabbit-osteoclast assay


Bioorg Med Chem Lett 13: 3067-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00648-6
BindingDB Entry DOI: 10.7270/Q25B01V7
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50132353
PNG
(CHEMBL102801 | {4-[6-(2,6-Dichloro-phenyl)-8-methy...)
Show SMILES Cn1c2nc(Nc3ccc(OCC(O)=O)c(c3)P(O)(O)=O)ncc2cc(-c2c(Cl)cccc2Cl)c1=O
Show InChI InChI=1S/C22H17Cl2N4O7P/c1-28-20-11(7-13(21(28)31)19-14(23)3-2-4-15(19)24)9-25-22(27-20)26-12-5-6-16(35-10-18(29)30)17(8-12)36(32,33)34/h2-9H,10H2,1H3,(H,29,30)(H,25,26,27)(H2,32,33,34)
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n/an/a 200n/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
Neuronal proto-oncogene tyrosine-protein kinase Src


(Mus musculus (Mouse))
BDBM81722
PNG
(2,6,9-Trisubstituted Purine, 9)
Show SMILES CCn1cnc2c(Nc3ccc(cc3)P(O)(=O)CP(O)(O)=O)nc(C[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C21H30N6O5P2/c1-2-27-12-23-19-20(25-18(26-21(19)27)11-14-3-5-15(22)6-4-14)24-16-7-9-17(10-8-16)33(28,29)13-34(30,31)32/h7-10,12,14-15H,2-6,11,13,22H2,1H3,(H,28,29)(H,24,25,26)(H2,30,31,32)/t14-,15-
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n/an/a 205n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
2,6,9-Trisubstituted purines were evaluated for their src kinase inhibitory activities using an ELISA assay.


Chem Biol Drug Des 71: 97-105 (2008)


Article DOI: 10.1111/j.1747-0285.2007.00615.x
BindingDB Entry DOI: 10.7270/Q2FF3QTQ
More data for this
Ligand-Target Pair
Neuronal proto-oncogene tyrosine-protein kinase Src


(Mus musculus (Mouse))
BDBM50318870
PNG
(((4-(2-(cis-4-aminocyclohexyl)-9-ethyl-9H-purin-6-...)
Show SMILES CCn1cnc2c(Nc3ccc(cc3)P(O)(=O)CP(O)(O)=O)nc(nc12)[C@H]1CC[C@H](N)CC1
Show InChI InChI=1S/C20H28N6O5P2/c1-2-26-11-22-17-19(24-18(25-20(17)26)13-3-5-14(21)6-4-13)23-15-7-9-16(10-8-15)32(27,28)12-33(29,30)31/h7-11,13-14H,2-6,12,21H2,1H3,(H,27,28)(H,23,24,25)(H2,29,30,31)/t13-,14-
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n/an/a 273n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
2,6,9-Trisubstituted purines were evaluated for their src kinase inhibitory activities using an ELISA assay.


Chem Biol Drug Des 71: 97-105 (2008)


Article DOI: 10.1111/j.1747-0285.2007.00615.x
BindingDB Entry DOI: 10.7270/Q2FF3QTQ
More data for this
Ligand-Target Pair
Neuronal proto-oncogene tyrosine-protein kinase Src


(Mus musculus (Mouse))
BDBM81718
PNG
(2,6,9-Trisubstituted Purine, 4)
Show SMILES CCn1cnc2c(Nc3ccc(cc3)P(O)(=O)CP(O)(O)=O)nc(nc12)C1CCNCC1
Show InChI InChI=1S/C19H26N6O5P2/c1-2-25-11-21-16-18(23-17(24-19(16)25)13-7-9-20-10-8-13)22-14-3-5-15(6-4-14)31(26,27)12-32(28,29)30/h3-6,11,13,20H,2,7-10,12H2,1H3,(H,26,27)(H,22,23,24)(H2,28,29,30)
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n/an/a 665n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
2,6,9-Trisubstituted purines were evaluated for their src kinase inhibitory activities using an ELISA assay.


Chem Biol Drug Des 71: 97-105 (2008)


Article DOI: 10.1111/j.1747-0285.2007.00615.x
BindingDB Entry DOI: 10.7270/Q2FF3QTQ
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50132350
PNG
(({4-[6-(2,6-Dichloro-phenyl)-8-methyl-7-oxo-7,8-di...)
Show SMILES Cn1c2nc(Nc3ccc(CP(O)(=O)CP(O)(O)=O)cc3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O
Show InChI InChI=1S/C22H20Cl2N4O6P2/c1-28-20-14(9-16(21(28)29)19-17(23)3-2-4-18(19)24)10-25-22(27-20)26-15-7-5-13(6-8-15)11-35(30,31)12-36(32,33)34/h2-10H,11-12H2,1H3,(H,30,31)(H,25,26,27)(H2,32,33,34)
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n/an/a 750n/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 ZAP-70


(Homo sapiens (Human))
BDBM5106
PNG
(1,2,4-Oxadiazole Analogue 15c | 4-[(2S)-2-{[(1S)-2...)
Show SMILES OC[C@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)Cc1ccccc1)c1nc(Cc2ccc3ccccc3c2)no1
Show InChI InChI=1S/C32H31N4O8P/c37-20-28(32-35-29(36-43-32)18-23-10-13-24-8-4-5-9-25(24)16-23)34-31(39)27(33-30(38)19-21-6-2-1-3-7-21)17-22-11-14-26(15-12-22)44-45(40,41)42/h1-16,27-28,37H,17-20H2,(H,33,38)(H,34,39)(H2,40,41,42)/t27-,28-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Fluorescence polarization competitive binding assays were used to measure the IC50s of compounds binding to the different SH2 domains. The difference...


J Med Chem 42: 4088-98 (1999)


Article DOI: 10.1021/jm990229t
BindingDB Entry DOI: 10.7270/Q27D2SBP
More data for this
Ligand-Target Pair
Neuronal proto-oncogene tyrosine-protein kinase Src


(Mus musculus (Mouse))
BDBM81720
PNG
(2,6,9-Trisubstituted Purine, 6)
Show SMILES CCn1cnc2c(Nc3ccc(cc3)P(O)(=O)CP(O)(O)=O)nc(CCC3CCNCC3)nc12
Show InChI InChI=1S/C21H30N6O5P2/c1-2-27-13-23-19-20(25-18(26-21(19)27)8-3-15-9-11-22-12-10-15)24-16-4-6-17(7-5-16)33(28,29)14-34(30,31)32/h4-7,13,15,22H,2-3,8-12,14H2,1H3,(H,28,29)(H,24,25,26)(H2,30,31,32)
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n/an/a 1.01E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
2,6,9-Trisubstituted purines were evaluated for their src kinase inhibitory activities using an ELISA assay.


Chem Biol Drug Des 71: 97-105 (2008)


Article DOI: 10.1111/j.1747-0285.2007.00615.x
BindingDB Entry DOI: 10.7270/Q2FF3QTQ
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50132349
PNG
(CHEMBL320374 | {5-[6-(2,6-Dichloro-phenyl)-8-methy...)
Show SMILES Cn1c2nc(Nc3ccc(c(c3)P(O)(O)=O)P(O)(O)=O)ncc2cc(-c2c(Cl)cccc2Cl)c1=O
Show InChI InChI=1S/C20H16Cl2N4O7P2/c1-26-18-10(7-12(19(26)27)17-13(21)3-2-4-14(17)22)9-23-20(25-18)24-11-5-6-15(34(28,29)30)16(8-11)35(31,32)33/h2-9H,1H3,(H,23,24,25)(H2,28,29,30)(H2,31,32,33)
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n/an/a 1.30E+3n/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 ZAP-70


(Homo sapiens (Human))
BDBM5105
PNG
(1,2,4-Oxadiazole Analogue 15b | 4-[(2S)-2-{[(1S)-1...)
Show SMILES OC[C@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)Cc1ccccc1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
Show InChI InChI=1S/C28H27Cl2N4O8P/c29-21-11-8-19(12-22(21)30)14-25-33-28(41-34-25)24(16-35)32-27(37)23(31-26(36)15-17-4-2-1-3-5-17)13-18-6-9-20(10-7-18)42-43(38,39)40/h1-12,23-24,35H,13-16H2,(H,31,36)(H,32,37)(H2,38,39,40)/t23-,24-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Fluorescence polarization competitive binding assays were used to measure the IC50s of compounds binding to the different SH2 domains. The difference...


J Med Chem 42: 4088-98 (1999)


Article DOI: 10.1021/jm990229t
BindingDB Entry DOI: 10.7270/Q27D2SBP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM5103
PNG
(1,2,4-Oxadiazole Analogue 13c | 4-[(2S)-2-{[(1S)-1...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@@H](CCc1ccccc1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
Show InChI InChI=1S/C29H29Cl2N4O7P/c1-18(36)32-26(16-20-7-11-22(12-8-20)42-43(38,39)40)28(37)33-25(14-10-19-5-3-2-4-6-19)29-34-27(35-41-29)17-21-9-13-23(30)24(31)15-21/h2-9,11-13,15,25-26H,10,14,16-17H2,1H3,(H,32,36)(H,33,37)(H2,38,39,40)/t25-,26-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Fluorescence polarization competitive binding assays were used to measure the IC50s of compounds binding to the different SH2 domains. The difference...


J Med Chem 42: 4088-98 (1999)


Article DOI: 10.1021/jm990229t
BindingDB Entry DOI: 10.7270/Q27D2SBP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM5099
PNG
(1,2,4-Oxadiazole Analogue 12c | 4-[(2S)-2-acetamid...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc3ccccc3c2)no1
Show InChI InChI=1S/C26H27N4O8P/c1-16(32)27-22(13-17-7-10-21(11-8-17)38-39(34,35)36)25(33)28-23(15-31)26-29-24(30-37-26)14-18-6-9-19-4-2-3-5-20(19)12-18/h2-12,22-23,31H,13-15H2,1H3,(H,27,32)(H,28,33)(H2,34,35,36)/t22-,23-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Fluorescence polarization competitive binding assays were used to measure the IC50s of compounds binding to the different SH2 domains. The difference...


J Med Chem 42: 4088-98 (1999)


Article DOI: 10.1021/jm990229t
BindingDB Entry DOI: 10.7270/Q27D2SBP
More data for this
Ligand-Target Pair
Neuronal proto-oncogene tyrosine-protein kinase Src


(Mus musculus (Mouse))
BDBM81724
PNG
(2,6,9-Trisubstituted Purine, 11)
Show SMILES CCn1cnc2c(Nc3ccc(cc3)P(O)(=O)CP(O)(O)=O)nc(CCCCN)nc12
Show InChI InChI=1S/C18H26N6O5P2/c1-2-24-11-20-16-17(22-15(23-18(16)24)5-3-4-10-19)21-13-6-8-14(9-7-13)30(25,26)12-31(27,28)29/h6-9,11H,2-5,10,12,19H2,1H3,(H,25,26)(H,21,22,23)(H2,27,28,29)
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n/an/a 2.11E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
2,6,9-Trisubstituted purines were evaluated for their src kinase inhibitory activities using an ELISA assay.


Chem Biol Drug Des 71: 97-105 (2008)


Article DOI: 10.1111/j.1747-0285.2007.00615.x
BindingDB Entry DOI: 10.7270/Q2FF3QTQ
More data for this
Ligand-Target Pair
Neuronal proto-oncogene tyrosine-protein kinase Src


(Mus musculus (Mouse))
BDBM81721
PNG
(2,6,9-Trisubstituted Purine, 7)
Show SMILES CCn1cnc2c(Nc3ccc(cc3)P(O)(=O)CP(O)(O)=O)nc(CC3CCCNC3)nc12
Show InChI InChI=1S/C20H28N6O5P2/c1-2-26-12-22-18-19(24-17(25-20(18)26)10-14-4-3-9-21-11-14)23-15-5-7-16(8-6-15)32(27,28)13-33(29,30)31/h5-8,12,14,21H,2-4,9-11,13H2,1H3,(H,27,28)(H,23,24,25)(H2,29,30,31)
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n/an/a 2.30E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
2,6,9-Trisubstituted purines were evaluated for their src kinase inhibitory activities using an ELISA assay.


Chem Biol Drug Des 71: 97-105 (2008)


Article DOI: 10.1111/j.1747-0285.2007.00615.x
BindingDB Entry DOI: 10.7270/Q2FF3QTQ
More data for this
Ligand-Target Pair
Neuronal proto-oncogene tyrosine-protein kinase Src


(Mus musculus (Mouse))
BDBM81719
PNG
(2,6,9-Trisubstituted Purine, 5)
Show SMILES CCn1cnc2c(Nc3ccc(cc3)P(O)(=O)CP(O)(O)=O)nc(CC3CCNCC3)nc12
Show InChI InChI=1S/C20H28N6O5P2/c1-2-26-12-22-18-19(24-17(25-20(18)26)11-14-7-9-21-10-8-14)23-15-3-5-16(6-4-15)32(27,28)13-33(29,30)31/h3-6,12,14,21H,2,7-11,13H2,1H3,(H,27,28)(H,23,24,25)(H2,29,30,31)
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n/an/a 2.31E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
2,6,9-Trisubstituted purines were evaluated for their src kinase inhibitory activities using an ELISA assay.


Chem Biol Drug Des 71: 97-105 (2008)


Article DOI: 10.1111/j.1747-0285.2007.00615.x
BindingDB Entry DOI: 10.7270/Q2FF3QTQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM5104
PNG
(1,2,4-Oxadiazole Analogue 15a | 4-[(2S)-2-{[(1S)-2...)
Show SMILES OC[C@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)Cc1ccccc1)c1nc(Cc2ccc(cc2)C(F)(F)F)no1
Show InChI InChI=1S/C29H28F3N4O8P/c30-29(31,32)21-10-6-20(7-11-21)15-25-35-28(43-36-25)24(17-37)34-27(39)23(33-26(38)16-18-4-2-1-3-5-18)14-19-8-12-22(13-9-19)44-45(40,41)42/h1-13,23-24,37H,14-17H2,(H,33,38)(H,34,39)(H2,40,41,42)/t23-,24-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Fluorescence polarization competitive binding assays were used to measure the IC50s of compounds binding to the different SH2 domains. The difference...


J Med Chem 42: 4088-98 (1999)


Article DOI: 10.1021/jm990229t
BindingDB Entry DOI: 10.7270/Q27D2SBP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM5102
PNG
(1,2,4-Oxadiazole Analogue 13b | 4-[(2S)-2-acetamid...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@@H](CCc1ccccc1)c1nc(Cc2ccc3ccccc3c2)no1
Show InChI InChI=1S/C33H33N4O7P/c1-22(38)34-30(20-24-12-16-28(17-13-24)44-45(40,41)42)32(39)35-29(18-14-23-7-3-2-4-8-23)33-36-31(37-43-33)21-25-11-15-26-9-5-6-10-27(26)19-25/h2-13,15-17,19,29-30H,14,18,20-21H2,1H3,(H,34,38)(H,35,39)(H2,40,41,42)/t29-,30-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Fluorescence polarization competitive binding assays were used to measure the IC50s of compounds binding to the different SH2 domains. The difference...


J Med Chem 42: 4088-98 (1999)


Article DOI: 10.1021/jm990229t
BindingDB Entry DOI: 10.7270/Q27D2SBP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM5090
PNG
(1,2,4-Oxadiazole Analogue 14e | 4-[(2S)-2-[1-(naph...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)Cc1ccc2ccccc2c1)c1nc(Cc2ccc(cc2)C(F)(F)F)no1
Show InChI InChI=1S/C33H30F3N4O7P/c1-20(32-39-29(40-46-32)18-22-7-12-26(13-8-22)33(34,35)36)37-31(42)28(17-21-9-14-27(15-10-21)47-48(43,44)45)38-30(41)19-23-6-11-24-4-2-3-5-25(24)16-23/h2-16,20,28H,17-19H2,1H3,(H,37,42)(H,38,41)(H2,43,44,45)/t20-,28-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Fluorescence polarization competitive binding assays were used to measure the IC50s of compounds binding to the different SH2 domains. The difference...


J Med Chem 42: 4088-98 (1999)


Article DOI: 10.1021/jm990229t
BindingDB Entry DOI: 10.7270/Q27D2SBP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM5086
PNG
(1,2,4-Oxadiazole Analogue 14a | 4-[(2S)-2-(1-pheny...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)Cc1ccccc1)c1nc(Cc2ccc(cc2)C(F)(F)F)no1
Show InChI InChI=1S/C29H28F3N4O7P/c1-18(28-35-25(36-42-28)16-21-7-11-22(12-8-21)29(30,31)32)33-27(38)24(34-26(37)17-19-5-3-2-4-6-19)15-20-9-13-23(14-10-20)43-44(39,40)41/h2-14,18,24H,15-17H2,1H3,(H,33,38)(H,34,37)(H2,39,40,41)/t18-,24-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Fluorescence polarization competitive binding assays were used to measure the IC50s of compounds binding to the different SH2 domains. The difference...


J Med Chem 42: 4088-98 (1999)


Article DOI: 10.1021/jm990229t
BindingDB Entry DOI: 10.7270/Q27D2SBP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM5074
PNG
(1,2,4-Oxadiazole Analogue 5m | 4-[(2S)-2-{[(1S)-1-...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)c1nc(Cc2ccc(I)c(Cl)c2)no1
Show InChI InChI=1S/C22H23ClIN4O7P/c1-12(22-27-20(28-34-22)11-15-5-8-18(24)17(23)9-15)25-21(30)19(26-13(2)29)10-14-3-6-16(7-4-14)35-36(31,32)33/h3-9,12,19H,10-11H2,1-2H3,(H,25,30)(H,26,29)(H2,31,32,33)/t12-,19-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Fluorescence polarization competitive binding assays were used to measure the IC50s of compounds binding to the different SH2 domains. The difference...


J Med Chem 42: 4088-98 (1999)


Article DOI: 10.1021/jm990229t
BindingDB Entry DOI: 10.7270/Q27D2SBP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM5075
PNG
(1,2,4-Oxadiazole Analogue 5n | 4-[(2S)-2-{[(1S)-1-...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)c1nc(Cc2ccc(I)c(Br)c2)no1
Show InChI InChI=1S/C22H23BrIN4O7P/c1-12(22-27-20(28-34-22)11-15-5-8-18(24)17(23)9-15)25-21(30)19(26-13(2)29)10-14-3-6-16(7-4-14)35-36(31,32)33/h3-9,12,19H,10-11H2,1-2H3,(H,25,30)(H,26,29)(H2,31,32,33)/t12-,19-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Fluorescence polarization competitive binding assays were used to measure the IC50s of compounds binding to the different SH2 domains. The difference...


J Med Chem 42: 4088-98 (1999)


Article DOI: 10.1021/jm990229t
BindingDB Entry DOI: 10.7270/Q27D2SBP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM5098
PNG
(1,2,4-Oxadiazole Analogue 12b | 4-[(2S)-2-{[(1S)-1...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
Show InChI InChI=1S/C22H23Cl2N4O8P/c1-12(30)25-18(9-13-2-5-15(6-3-13)36-37(32,33)34)21(31)26-19(11-29)22-27-20(28-35-22)10-14-4-7-16(23)17(24)8-14/h2-8,18-19,29H,9-11H2,1H3,(H,25,30)(H,26,31)(H2,32,33,34)/t18-,19-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Affinity for Zeta-chain (TCR) associated protein kinase 70 kDa (ZAP70)


Bioorg Med Chem Lett 9: 3009-14 (1999)


Article DOI: 10.1016/s0960-894x(99)00524-7
BindingDB Entry DOI: 10.7270/Q2ZS2VQR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM5098
PNG
(1,2,4-Oxadiazole Analogue 12b | 4-[(2S)-2-{[(1S)-1...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
Show InChI InChI=1S/C22H23Cl2N4O8P/c1-12(30)25-18(9-13-2-5-15(6-3-13)36-37(32,33)34)21(31)26-19(11-29)22-27-20(28-35-22)10-14-4-7-16(23)17(24)8-14/h2-8,18-19,29H,9-11H2,1H3,(H,25,30)(H,26,31)(H2,32,33,34)/t18-,19-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Fluorescence polarization competitive binding assays were used to measure the IC50s of compounds binding to the different SH2 domains. The difference...


J Med Chem 42: 4088-98 (1999)


Article DOI: 10.1021/jm990229t
BindingDB Entry DOI: 10.7270/Q27D2SBP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM5085
PNG
(1,2,4-Oxadiazole Analogue 12g | 4-[(2S)-2-acetamid...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(I)cc2)no1
Show InChI InChI=1S/C22H24IN4O8P/c1-13(29)24-18(10-14-4-8-17(9-5-14)35-36(31,32)33)21(30)25-19(12-28)22-26-20(27-34-22)11-15-2-6-16(23)7-3-15/h2-9,18-19,28H,10-12H2,1H3,(H,24,29)(H,25,30)(H2,31,32,33)/t18-,19-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Fluorescence polarization competitive binding assays were used to measure the IC50s of compounds binding to the different SH2 domains. The difference...


J Med Chem 42: 4088-98 (1999)


Article DOI: 10.1021/jm990229t
BindingDB Entry DOI: 10.7270/Q27D2SBP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM5072
PNG
(1,2,4-Oxadiazole Analogue 5k | 4-[(2S)-2-{[(1S)-1-...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)c1nc(Cc2ccc(Br)c(Br)c2)no1
Show InChI InChI=1S/C22H23Br2N4O7P/c1-12(22-27-20(28-34-22)11-15-5-8-17(23)18(24)9-15)25-21(30)19(26-13(2)29)10-14-3-6-16(7-4-14)35-36(31,32)33/h3-9,12,19H,10-11H2,1-2H3,(H,25,30)(H,26,29)(H2,31,32,33)/t12-,19-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Fluorescence polarization competitive binding assays were used to measure the IC50s of compounds binding to the different SH2 domains. The difference...


J Med Chem 42: 4088-98 (1999)


Article DOI: 10.1021/jm990229t
BindingDB Entry DOI: 10.7270/Q27D2SBP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM5100
PNG
(1,2,4-Oxadiazole Analogue 12d | 4-[(2S)-2-acetamid...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(cc2)C(F)(F)F)no1
Show InChI InChI=1S/C23H24F3N4O8P/c1-13(32)27-18(10-14-4-8-17(9-5-14)38-39(34,35)36)21(33)28-19(12-31)22-29-20(30-37-22)11-15-2-6-16(7-3-15)23(24,25)26/h2-9,18-19,31H,10-12H2,1H3,(H,27,32)(H,28,33)(H2,34,35,36)/t18-,19-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Fluorescence polarization competitive binding assays were used to measure the IC50s of compounds binding to the different SH2 domains. The difference...


J Med Chem 42: 4088-98 (1999)


Article DOI: 10.1021/jm990229t
BindingDB Entry DOI: 10.7270/Q27D2SBP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM5071
PNG
(1,2,4-Oxadiazole Analogue 5j | 4-[(2S)-2-acetamido...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)c1nc(Cc2ccc(I)cc2)no1
Show InChI InChI=1S/C22H24IN4O7P/c1-13(22-26-20(27-33-22)12-16-3-7-17(23)8-4-16)24-21(29)19(25-14(2)28)11-15-5-9-18(10-6-15)34-35(30,31)32/h3-10,13,19H,11-12H2,1-2H3,(H,24,29)(H,25,28)(H2,30,31,32)/t13-,19-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Fluorescence polarization competitive binding assays were used to measure the IC50s of compounds binding to the different SH2 domains. The difference...


J Med Chem 42: 4088-98 (1999)


Article DOI: 10.1021/jm990229t
BindingDB Entry DOI: 10.7270/Q27D2SBP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM5091
PNG
(1,2,4-Oxadiazole Analogue 14f | 4-[(2S)-2-[1-(1H-i...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)Cc1c[nH]c2ccccc12)c1nc(Cc2ccc(cc2)C(F)(F)F)no1
Show InChI InChI=1S/C31H29F3N5O7P/c1-18(30-38-27(39-45-30)15-20-6-10-22(11-7-20)31(32,33)34)36-29(41)26(14-19-8-12-23(13-9-19)46-47(42,43)44)37-28(40)16-21-17-35-25-5-3-2-4-24(21)25/h2-13,17-18,26,35H,14-16H2,1H3,(H,36,41)(H,37,40)(H2,42,43,44)/t18-,26-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Fluorescence polarization competitive binding assays were used to measure the IC50s of compounds binding to the different SH2 domains. The difference...


J Med Chem 42: 4088-98 (1999)


Article DOI: 10.1021/jm990229t
BindingDB Entry DOI: 10.7270/Q27D2SBP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM5096
PNG
(1,2,4-Oxadiazole Analogue 5e | 4-[(2S)-2-acetamido...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)c1nc(Cc2ccc3ccccc3c2)no1
Show InChI InChI=1S/C26H27N4O7P/c1-16(26-29-24(30-36-26)15-19-7-10-20-5-3-4-6-21(20)13-19)27-25(32)23(28-17(2)31)14-18-8-11-22(12-9-18)37-38(33,34)35/h3-13,16,23H,14-15H2,1-2H3,(H,27,32)(H,28,31)(H2,33,34,35)/t16-,23-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Fluorescence polarization competitive binding assays were used to measure the IC50s of compounds binding to the different SH2 domains. The difference...


J Med Chem 42: 4088-98 (1999)


Article DOI: 10.1021/jm990229t
BindingDB Entry DOI: 10.7270/Q27D2SBP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM5073
PNG
(1,2,4-Oxadiazole Analogue 5l | 4-[(2S)-2-{[(1S)-1-...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)c1nc(Cc2ccc(Cl)c(Br)c2)no1
Show InChI InChI=1S/C22H23BrClN4O7P/c1-12(22-27-20(28-34-22)11-15-5-8-18(24)17(23)9-15)25-21(30)19(26-13(2)29)10-14-3-6-16(7-4-14)35-36(31,32)33/h3-9,12,19H,10-11H2,1-2H3,(H,25,30)(H,26,29)(H2,31,32,33)/t12-,19-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Fluorescence polarization competitive binding assays were used to measure the IC50s of compounds binding to the different SH2 domains. The difference...


J Med Chem 42: 4088-98 (1999)


Article DOI: 10.1021/jm990229t
BindingDB Entry DOI: 10.7270/Q27D2SBP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM5101
PNG
(1,2,4-Oxadiazole Analogue 13a | 4-[(2S)-2-acetamid...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@@H](CCc1ccccc1)c1nc(Cc2ccc(cc2)C(F)(F)F)no1
Show InChI InChI=1S/C30H30F3N4O7P/c1-19(38)34-26(17-21-9-14-24(15-10-21)44-45(40,41)42)28(39)35-25(16-11-20-5-3-2-4-6-20)29-36-27(37-43-29)18-22-7-12-23(13-8-22)30(31,32)33/h2-10,12-15,25-26H,11,16-18H2,1H3,(H,34,38)(H,35,39)(H2,40,41,42)/t25-,26-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Fluorescence polarization competitive binding assays were used to measure the IC50s of compounds binding to the different SH2 domains. The difference...


J Med Chem 42: 4088-98 (1999)


Article DOI: 10.1021/jm990229t
BindingDB Entry DOI: 10.7270/Q27D2SBP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM5087
PNG
(1,2,4-Oxadiazole Analogue 14b | 4-[(2S)-2-[1-(thio...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)Cc1cccs1)c1nc(Cc2ccc(cc2)C(F)(F)F)no1
Show InChI InChI=1S/C27H26F3N4O7PS/c1-16(26-33-23(34-40-26)14-18-4-8-19(9-5-18)27(28,29)30)31-25(36)22(32-24(35)15-21-3-2-12-43-21)13-17-6-10-20(11-7-17)41-42(37,38)39/h2-12,16,22H,13-15H2,1H3,(H,31,36)(H,32,35)(H2,37,38,39)/t16-,22-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Fluorescence polarization competitive binding assays were used to measure the IC50s of compounds binding to the different SH2 domains. The difference...


J Med Chem 42: 4088-98 (1999)


Article DOI: 10.1021/jm990229t
BindingDB Entry DOI: 10.7270/Q27D2SBP
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50451559
PNG
(CHEMBL102550)
Show SMILES OP(O)(=O)CP(O)(=O)CCCNc1nc(Nc2ccccc2)c2ncn(C3CCCC3)c2n1
Show InChI InChI=1S/C20H28N6O5P2/c27-32(28,14-33(29,30)31)12-6-11-21-20-24-18(23-15-7-2-1-3-8-15)17-19(25-20)26(13-22-17)16-9-4-5-10-16/h1-3,7-8,13,16H,4-6,9-12,14H2,(H,27,28)(H2,29,30,31)(H2,21,23,24,25)
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n/an/a 5.23E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src-mediated dentine resorption in rabbit-osteoclast assay


Bioorg Med Chem Lett 13: 3067-70 (2003)


Article DOI: 10.1016/s0960-894x(03)00648-6
BindingDB Entry DOI: 10.7270/Q25B01V7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM5097
PNG
(1,2,4-Oxadiazole Analogue 5f | 4-[(2S)-2-acetamido...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)c1nc(Cc2ccc(cc2)C(F)(F)F)no1
Show InChI InChI=1S/C23H24F3N4O7P/c1-13(22-29-20(30-36-22)12-16-3-7-17(8-4-16)23(24,25)26)27-21(32)19(28-14(2)31)11-15-5-9-18(10-6-15)37-38(33,34)35/h3-10,13,19H,11-12H2,1-2H3,(H,27,32)(H,28,31)(H2,33,34,35)/t13-,19-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Affinity for Zeta-chain (TCR) associated protein kinase 70 kDa (ZAP70)


Bioorg Med Chem Lett 9: 3009-14 (1999)


Article DOI: 10.1016/s0960-894x(99)00524-7
BindingDB Entry DOI: 10.7270/Q2ZS2VQR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM5088
PNG
(1,2,4-Oxadiazole Analogue 14c | 4-[(2S)-2-[1-(3,4-...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)Cc1ccc(F)c(F)c1)c1nc(Cc2ccc(cc2)C(F)(F)F)no1
Show InChI InChI=1S/C29H26F5N4O7P/c1-16(28-37-25(38-44-28)14-18-2-7-20(8-3-18)29(32,33)34)35-27(40)24(13-17-4-9-21(10-5-17)45-46(41,42)43)36-26(39)15-19-6-11-22(30)23(31)12-19/h2-12,16,24H,13-15H2,1H3,(H,35,40)(H,36,39)(H2,41,42,43)/t16-,24-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Fluorescence polarization competitive binding assays were used to measure the IC50s of compounds binding to the different SH2 domains. The difference...


J Med Chem 42: 4088-98 (1999)


Article DOI: 10.1021/jm990229t
BindingDB Entry DOI: 10.7270/Q27D2SBP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM5089
PNG
(1,2,4-Oxadiazole Analogue 14d | 4-[(2S)-2-[1-(4-me...)
Show SMILES COc1ccc(CC(=O)N[C@@H](Cc2ccc(OP(O)(O)=O)cc2)C(=O)N[C@@H](C)c2nc(Cc3ccc(cc3)C(F)(F)F)no2)cc1
Show InChI InChI=1S/C30H30F3N4O8P/c1-18(29-36-26(37-44-29)16-20-3-9-22(10-4-20)30(31,32)33)34-28(39)25(15-19-7-13-24(14-8-19)45-46(40,41)42)35-27(38)17-21-5-11-23(43-2)12-6-21/h3-14,18,25H,15-17H2,1-2H3,(H,34,39)(H,35,38)(H2,40,41,42)/t18-,25-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Fluorescence polarization competitive binding assays were used to measure the IC50s of compounds binding to the different SH2 domains. The difference...


J Med Chem 42: 4088-98 (1999)


Article DOI: 10.1021/jm990229t
BindingDB Entry DOI: 10.7270/Q27D2SBP
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50080177
PNG
((S)-4-{(S)-2-[(S)-2-Acetylamino-3-(4-phosphonooxy-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(N)=O
Show InChI InChI=1S/C27H40N5O13P/c1-4-14(2)23(24(28)38)32-26(40)19(10-12-22(36)37)30-25(39)18(9-11-21(34)35)31-27(41)20(29-15(3)33)13-16-5-7-17(8-6-16)45-46(42,43)44/h5-8,14,18-20,23H,4,9-13H2,1-3H3,(H2,28,38)(H,29,33)(H,30,39)(H,31,41)(H,32,40)(H,34,35)(H,36,37)(H2,42,43,44)/t14-,18-,19-,20-,23-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against Src-homology 2 (SRC SH2).


Bioorg Med Chem Lett 9: 2359-64 (1999)


Article DOI: 10.1016/s0960-894x(99)00389-3
BindingDB Entry DOI: 10.7270/Q2G73CX5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM5095
PNG
(1,2,4-Oxadiazole Analogue 5d | 4-[(2S)-2-{[(1S)-1-...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
Show InChI InChI=1S/C22H23Cl2N4O7P/c1-12(22-27-20(28-34-22)11-15-5-8-17(23)18(24)9-15)25-21(30)19(26-13(2)29)10-14-3-6-16(7-4-14)35-36(31,32)33/h3-9,12,19H,10-11H2,1-2H3,(H,25,30)(H,26,29)(H2,31,32,33)/t12-,19-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Fluorescence polarization competitive binding assays were used to measure the IC50s of compounds binding to the different SH2 domains. The difference...


J Med Chem 42: 4088-98 (1999)


Article DOI: 10.1021/jm990229t
BindingDB Entry DOI: 10.7270/Q27D2SBP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM5095
PNG
(1,2,4-Oxadiazole Analogue 5d | 4-[(2S)-2-{[(1S)-1-...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
Show InChI InChI=1S/C22H23Cl2N4O7P/c1-12(22-27-20(28-34-22)11-15-5-8-17(23)18(24)9-15)25-21(30)19(26-13(2)29)10-14-3-6-16(7-4-14)35-36(31,32)33/h3-9,12,19H,10-11H2,1-2H3,(H,25,30)(H,26,29)(H2,31,32,33)/t12-,19-/m0/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Affinity for Zeta-chain (TCR) associated protein kinase 70 kDa (ZAP70)


Bioorg Med Chem Lett 9: 3009-14 (1999)


Article DOI: 10.1016/s0960-894x(99)00524-7
BindingDB Entry DOI: 10.7270/Q2ZS2VQR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM50082328
PNG
(CHEMBL102766 | N-{1-[3-(3,4-Dichloro-benzyl)-[1,2,...)
Show SMILES OC[C@H](NC(=O)[C@@H](CC(O)=O)Cc1ccc(OP(O)(O)=O)cc1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
Show InChI InChI=1S/C22H22Cl2N3O9P/c23-16-6-3-13(8-17(16)24)9-19-26-22(35-27-19)18(11-28)25-21(31)14(10-20(29)30)7-12-1-4-15(5-2-12)36-37(32,33)34/h1-6,8,14,18,28H,7,9-11H2,(H,25,31)(H,29,30)(H2,32,33,34)/t14-,18+/m1/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Affinity for Zeta-chain (TCR) associated protein kinase 70 kDa (ZAP70)


Bioorg Med Chem Lett 9: 3009-14 (1999)


Article DOI: 10.1016/s0960-894x(99)00524-7
BindingDB Entry DOI: 10.7270/Q2ZS2VQR
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50080198
PNG
((S)-4-[(S)-2-Acetylamino-3-(4-phosphonooxy-phenyl)...)
Show SMILES CCCCCCCc1noc(n1)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O
Show InChI InChI=1S/C24H35N4O9P/c1-3-4-5-6-7-8-21-27-24(36-28-21)19(13-14-22(30)31)26-23(32)20(25-16(2)29)15-17-9-11-18(12-10-17)37-38(33,34)35/h9-12,19-20H,3-8,13-15H2,1-2H3,(H,25,29)(H,26,32)(H,30,31)(H2,33,34,35)/t19-,20-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against Src-homology 2 (SRC SH2).


Bioorg Med Chem Lett 9: 2359-64 (1999)


Article DOI: 10.1016/s0960-894x(99)00389-3
BindingDB Entry DOI: 10.7270/Q2G73CX5
More data for this
Ligand-Target Pair
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