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Compile Data Set for Download or QSAR

Found 65 hits with Last Name = 'violette' and Initial = 'sm'   
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 |(3.9,-7.22,;3.9,-5.68,;2.57,-4.91,;5.23,-4.91,;5.23,-3.37,;6.56,-2.59,;6.56,-1.05,;5.21,-.28,;3.88,-1.05,;2.55,-.29,;1.22,-1.06,;-.11,-.29,;-.11,1.25,;-1.44,2.01,;-2.78,1.23,;-2.77,-.31,;-1.44,-1.07,;-4.12,2,;-4.89,.67,;-3.35,3.34,;-5.45,2.77,;-5.45,4.31,;-6.99,4.32,;-5.86,5.8,;-4.12,5.09,;2.55,1.26,;3.88,2.03,;5.21,1.26,;6.54,2.03,;7.89,1.25,;9.22,2.02,;9.22,3.57,;7.89,4.33,;10.55,4.36,;11.88,3.57,;11.88,2.02,;10.55,1.25,;10.55,-.29,;7.89,-.28,;9.22,-1.05,)|
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)


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 |(3.94,-2.74,;3.93,-1.2,;2.6,-.43,;1.27,-1.2,;-.06,-.43,;-1.39,-1.21,;-2.73,-.45,;-2.73,1.1,;-4.06,1.86,;-5.41,1.09,;-5.38,-.47,;-4.05,-1.22,;-6.74,1.86,;-7.53,.53,;-5.97,3.19,;-8.09,2.61,;-9.4,1.82,;-10.19,3.17,;-10.91,1.42,;-9.02,.34,;-.07,1.11,;1.27,1.88,;2.6,1.11,;3.93,1.88,;5.26,1.11,;6.59,1.88,;6.59,3.42,;5.26,4.19,;7.92,4.19,;9.26,3.42,;9.26,1.88,;7.92,1.11,;7.92,-.43,;5.26,-.43,;6.6,-1.2,)|
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)


BindingDB Entry DOI: 10.7270/Q21J995T
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50132322
PNG
(({2-[(2-{4-[4-Amino-5-(3-hydroxy-phenyl)-pyrrolo[2...)
Show SMILES CN(CCOP(O)(=O)CP(O)(O)=O)CCc1ccc(cc1)-n1cc(-c2cccc(O)c2)c2c(N)ncnc12
Show InChI InChI=1S/C24H29N5O7P2/c1-28(11-12-36-38(34,35)16-37(31,32)33)10-9-17-5-7-19(8-6-17)29-14-21(18-3-2-4-20(30)13-18)22-23(25)26-15-27-24(22)29/h2-8,13-15,30H,9-12,16H2,1H3,(H,34,35)(H2,25,26,27)(H2,31,32,33)
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n/an/a 4n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Src protein tryrosine kinase using the Scintillation proximity kinase assay.

Bioorg Med Chem Lett 13: 3063-6 (2003)


BindingDB Entry DOI: 10.7270/Q290235N
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)


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 |(-2.82,-1.97,;-2.82,-.43,;-4.15,.34,;-5.48,-.43,;-6.82,.34,;-8.15,-.43,;-8.15,-1.97,;-6.81,-2.74,;-6.81,-4.28,;-8.14,-5.05,;-9.48,-4.29,;-9.48,-2.75,;-6.82,1.88,;-5.48,2.65,;-4.15,1.88,;-2.82,2.65,;-1.48,1.88,;-.15,2.65,;-.15,4.19,;-1.48,4.96,;1.18,4.96,;2.52,4.19,;2.52,2.65,;1.18,1.88,;1.18,.34,;-1.48,.34,;-.15,-.43,)|
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)


BindingDB Entry DOI: 10.7270/Q21J995T
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50221656
PNG
(CHEMBL3706663)
Show SMILES Nc1ncnc2n(nc(-c3cccc(O)c3)c12)-c1cccc(c1)P(O)(=O)CC(O)=O
Show InChI InChI=1S/C19H16N5O5P/c20-18-16-17(11-3-1-5-13(25)7-11)23-24(19(16)22-10-21-18)12-4-2-6-14(8-12)30(28,29)9-15(26)27/h1-8,10,25H,9H2,(H,26,27)(H,28,29)(H2,20,21,22)
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n/an/a 20n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Src protein tryrosine kinase using the Scintillation proximity kinase assay.

Bioorg Med Chem Lett 13: 3063-6 (2003)


BindingDB Entry DOI: 10.7270/Q290235N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50132324
PNG
(3-{4-Amino-7-[4-(2-hydroxy-ethyl)-phenyl]-7H-pyrro...)
Show SMILES Nc1ncnc2n(cc(-c3cccc(O)c3)c12)-c1ccc(CCO)cc1
Show InChI InChI=1S/C20H18N4O2/c21-19-18-17(14-2-1-3-16(26)10-14)11-24(20(18)23-12-22-19)15-6-4-13(5-7-15)8-9-25/h1-7,10-12,25-26H,8-9H2,(H2,21,22,23)
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n/an/a 40n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Src protein tryrosine kinase using the Scintillation proximity kinase assay.

Bioorg Med Chem Lett 13: 3063-6 (2003)


BindingDB Entry DOI: 10.7270/Q290235N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50132339
PNG
(3-[4-Amino-7-(4-{2-[(2-hydroxy-ethyl)-methyl-amino...)
Show SMILES CN(CCO)CCc1ccc(cc1)-n1cc(-c2cccc(O)c2)c2c(N)ncnc12
Show InChI InChI=1S/C23H25N5O2/c1-27(11-12-29)10-9-16-5-7-18(8-6-16)28-14-20(17-3-2-4-19(30)13-17)21-22(24)25-15-26-23(21)28/h2-8,13-15,29-30H,9-12H2,1H3,(H2,24,25,26)
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n/an/a 40n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Src protein tryrosine kinase using the Scintillation proximity kinase assay.

Bioorg Med Chem Lett 13: 3063-6 (2003)


BindingDB Entry DOI: 10.7270/Q290235N
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 |wU:1.0,wD:4.7,(20.04,-12.53,;18.7,-11.76,;17.37,-12.53,;16.03,-11.76,;16.03,-10.22,;17.37,-9.45,;18.7,-10.22,;14.7,-9.45,;13.37,-10.22,;13.37,-11.76,;12.03,-12.53,;12.03,-14.07,;10.7,-14.84,;10.7,-16.38,;9.37,-17.15,;8.03,-16.38,;8.03,-14.84,;9.37,-14.07,;6.7,-17.15,;5.93,-15.82,;7.47,-18.48,;5.37,-17.92,;4.03,-17.15,;3.26,-18.48,;4.8,-15.82,;2.7,-16.38,;10.7,-11.76,;9.24,-12.24,;8.33,-10.99,;9.24,-9.74,;8.76,-8.28,;7.3,-7.8,;7.3,-6.26,;8.76,-5.79,;9.66,-7.03,;10.7,-10.22,;12.03,-9.45,)|
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)


BindingDB Entry DOI: 10.7270/Q25B01V7
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50132334
PNG
(CHEMBL104215 | [(2-{4-[4-Amino-5-(3-hydroxy-phenyl...)
Show SMILES Nc1ncnc2n(cc(-c3cccc(O)c3)c12)-c1ccc(CCOP(O)(=O)CP(O)(O)=O)cc1
Show InChI InChI=1S/C21H22N4O7P2/c22-20-19-18(15-2-1-3-17(26)10-15)11-25(21(19)24-12-23-20)16-6-4-14(5-7-16)8-9-32-34(30,31)13-33(27,28)29/h1-7,10-12,26H,8-9,13H2,(H,30,31)(H2,22,23,24)(H2,27,28,29)
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n/an/a 60n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Src protein tryrosine kinase using the Scintillation proximity kinase assay.

Bioorg Med Chem Lett 13: 3063-6 (2003)


BindingDB Entry DOI: 10.7270/Q290235N
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 |(2.81,-5.78,;2.81,-4.24,;1.47,-3.47,;.14,-4.24,;-1.19,-3.48,;-2.53,-4.26,;-3.87,-3.49,;-5.19,-4.26,;-6.52,-3.52,;-6.54,-1.96,;-5.21,-1.18,;-3.87,-1.95,;-5.21,.37,;-6.75,.39,;-3.66,.37,;-5.21,1.91,;-6.55,2.68,;-5.78,4.01,;-7.64,3.78,;-7.66,1.61,;-1.21,-1.93,;.14,-1.15,;1.47,-1.93,;2.81,-1.15,;4.15,-1.94,;5.48,-1.17,;6.81,-1.94,;6.81,-3.48,;8.14,-1.17,;8.14,.39,;6.81,1.16,;5.48,.37,;4.15,1.15,;4.15,-3.47,;5.48,-4.24,)|
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)


BindingDB Entry DOI: 10.7270/Q21J995T
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50472901
PNG
(CHEMBL2111833)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@H]1CCCCc2cc(OCC3CCCCC3)c(cc12)C(N)=O
Show InChI InChI=1S/C30H40N3O8P/c1-19(34)32-27(15-20-11-13-23(14-12-20)41-42(37,38)39)30(36)33-26-10-6-5-9-22-16-28(25(29(31)35)17-24(22)26)40-18-21-7-3-2-4-8-21/h11-14,16-17,21,26-27H,2-10,15,18H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)/t26-,27-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against Src SH2 domain in competitive fluorescence polarization assay

J Med Chem 43: 3815-9 (2000)


Article DOI: 10.1021/jm0003337
BindingDB Entry DOI: 10.7270/Q22V2JT0
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50132330
PNG
(7-tert-Butyl-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-...)
Show SMILES Cc1ccc(cc1)-c1cn(c2ncnc(N)c12)C(C)(C)C
Show InChI InChI=1S/C17H20N4/c1-11-5-7-12(8-6-11)13-9-21(17(2,3)4)16-14(13)15(18)19-10-20-16/h5-10H,1-4H3,(H2,18,19,20)
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n/an/a 120n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Src protein tryrosine kinase using the Scintillation proximity kinase assay.

Bioorg Med Chem Lett 13: 3063-6 (2003)


BindingDB Entry DOI: 10.7270/Q290235N
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 |wU:4.7,wD:1.0,(14.91,1.09,;14.91,-.45,;13.57,-1.22,;13.57,-2.76,;14.91,-3.53,;16.24,-2.76,;16.24,-1.22,;14.91,-5.07,;13.57,-5.84,;13.57,-7.38,;12.24,-8.15,;12.24,-9.69,;10.9,-10.46,;10.9,-12,;9.57,-12.77,;8.24,-12,;8.24,-10.46,;9.57,-9.69,;10.9,-7.38,;9.44,-7.85,;8.54,-6.61,;9.44,-5.36,;8.96,-3.9,;7.5,-3.42,;7.5,-1.88,;8.96,-1.41,;9.87,-2.65,;10.9,-5.84,;12.24,-5.07,)|
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)


BindingDB Entry DOI: 10.7270/Q25B01V7
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50088903
PNG
(2-((4-(4-amino-5-(3-methoxyphenyl)-7H-pyrrolo[2,3-...)
Show SMILES COc1cccc(c1)-c1cn(-c2ccc(CCN(C)CCO)cc2)c2ncnc(N)c12
Show InChI InChI=1S/C24H27N5O2/c1-28(12-13-30)11-10-17-6-8-19(9-7-17)29-15-21(18-4-3-5-20(14-18)31-2)22-23(25)26-16-27-24(22)29/h3-9,14-16,30H,10-13H2,1-2H3,(H2,25,26,27)
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n/an/a 160n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Src protein tryrosine kinase using the Scintillation proximity kinase assay.

Bioorg Med Chem Lett 13: 3063-6 (2003)


BindingDB Entry DOI: 10.7270/Q290235N
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 |(4.7,-3.27,;4.67,-1.73,;3.34,-.96,;2.01,-1.73,;.68,-.96,;-.65,-1.73,;-1.98,-.98,;-1.98,.58,;-3.31,1.33,;-4.64,.55,;-5.99,1.32,;-5.99,2.86,;-7.33,3.63,;-8.67,2.85,;-7.34,5.17,;-4.64,-.99,;-3.31,-1.75,;-5.97,-1.77,;-7.3,-2.57,;-7.46,-.86,;-5.3,-3.15,;.68,.58,;2.01,1.35,;3.34,.58,;4.67,1.35,;6.02,.58,;7.35,1.35,;7.35,2.89,;6.02,3.66,;8.68,3.66,;10.02,2.89,;10.02,1.35,;8.68,.58,;8.68,-.96,;6.02,-.96,;7.36,-1.73,)|
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)


BindingDB Entry DOI: 10.7270/Q21J995T
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50472902
PNG
(CHEMBL2111834)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@H]1CCCOc2cc(OCC3CCCCC3)c(cc12)C(N)=O
Show InChI InChI=1S/C29H38N3O9P/c1-18(33)31-25(14-19-9-11-21(12-10-19)41-42(36,37)38)29(35)32-24-8-5-13-39-26-16-27(23(28(30)34)15-22(24)26)40-17-20-6-3-2-4-7-20/h9-12,15-16,20,24-25H,2-8,13-14,17H2,1H3,(H2,30,34)(H,31,33)(H,32,35)(H2,36,37,38)/t24-,25-/m0/s1
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against Src SH2 domain in competitive fluorescence polarization assay

J Med Chem 43: 3815-9 (2000)


Article DOI: 10.1021/jm0003337
BindingDB Entry DOI: 10.7270/Q22V2JT0
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50132335
PNG
(CHEMBL104857 | [(3-{4-[4-Amino-5-(3-methoxy-phenyl...)
Show SMILES COc1cccc(c1)-c1cn(-c2ccc(cc2)C(=O)NCCCP(O)(=O)CP(O)(O)=O)c2ncnc(N)c12
Show InChI InChI=1S/C24H27N5O7P2/c1-36-19-5-2-4-17(12-19)20-13-29(23-21(20)22(25)27-14-28-23)18-8-6-16(7-9-18)24(30)26-10-3-11-37(31,32)15-38(33,34)35/h2,4-9,12-14H,3,10-11,15H2,1H3,(H,26,30)(H,31,32)(H2,25,27,28)(H2,33,34,35)
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Src protein tryrosine kinase using the Scintillation proximity kinase assay.

Bioorg Med Chem Lett 13: 3063-6 (2003)


BindingDB Entry DOI: 10.7270/Q290235N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50132333
PNG
(({2-[(2-{4-[4-Amino-5-(3-methoxy-phenyl)-pyrrolo[2...)
Show SMILES COc1cccc(c1)-c1cn(-c2ccc(CCN(C)CCOP(O)(=O)CP(O)(O)=O)cc2)c2ncnc(N)c12
Show InChI InChI=1S/C25H31N5O7P2/c1-29(12-13-37-39(34,35)17-38(31,32)33)11-10-18-6-8-20(9-7-18)30-15-22(19-4-3-5-21(14-19)36-2)23-24(26)27-16-28-25(23)30/h3-9,14-16H,10-13,17H2,1-2H3,(H,34,35)(H2,26,27,28)(H2,31,32,33)
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Src protein tryrosine kinase using the Scintillation proximity kinase assay.

Bioorg Med Chem Lett 13: 3063-6 (2003)


BindingDB Entry DOI: 10.7270/Q290235N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50221655
PNG
(CHEMBL3706661)
Show SMILES Cc1ccc(cc1)-c1nn(-c2cccc(c2)C(=O)NCc2ccc(c(c2)P(O)(O)=O)P(O)(O)=O)c2ncnc(N)c12
Show InChI InChI=1S/C26H24N6O7P2/c1-15-5-8-17(9-6-15)23-22-24(27)29-14-30-25(22)32(31-23)19-4-2-3-18(12-19)26(33)28-13-16-7-10-20(40(34,35)36)21(11-16)41(37,38)39/h2-12,14H,13H2,1H3,(H,28,33)(H2,27,29,30)(H2,34,35,36)(H2,37,38,39)
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Src protein tryrosine kinase using the Scintillation proximity kinase assay.

Bioorg Med Chem Lett 13: 3063-6 (2003)


BindingDB Entry DOI: 10.7270/Q290235N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50097348
PNG
(CHEMBL348743 | [(4-{2-Acetylamino-2-[1-(3-carbamoy...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccc(cc1)C(P(O)(O)=O)P(O)(O)=O)NC(C)=O)c1ccc(OCC2CCCCC2)c(c1)C(N)=O
Show InChI InChI=1S/C28H39N3O10P2/c1-17(22-12-13-25(23(15-22)26(29)33)41-16-20-6-4-3-5-7-20)30-27(34)24(31-18(2)32)14-19-8-10-21(11-9-19)28(42(35,36)37)43(38,39)40/h8-13,15,17,20,24,28H,3-7,14,16H2,1-2H3,(H2,29,33)(H,30,34)(H,31,32)(H2,35,36,37)(H2,38,39,40)/t17-,24-/m0/s1
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n/an/a 350n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of binding to Src SH2 domain

J Med Chem 44: 660-3 (2001)


BindingDB Entry DOI: 10.7270/Q2DJ5DWC
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50132328
PNG
(CHEMBL321116 | [(3-{3-[4-Amino-5-(3-methoxy-phenyl...)
Show SMILES COc1cccc(c1)-c1cn(-c2cccc(c2)C(=O)NCCCP(O)(=O)CP(O)(O)=O)c2ncnc(N)c12
Show InChI InChI=1S/C24H27N5O7P2/c1-36-19-8-3-5-16(12-19)20-13-29(23-21(20)22(25)27-14-28-23)18-7-2-6-17(11-18)24(30)26-9-4-10-37(31,32)15-38(33,34)35/h2-3,5-8,11-14H,4,9-10,15H2,1H3,(H,26,30)(H,31,32)(H2,25,27,28)(H2,33,34,35)
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Src protein tryrosine kinase using the Scintillation proximity kinase assay.

Bioorg Med Chem Lett 13: 3063-6 (2003)


BindingDB Entry DOI: 10.7270/Q290235N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50221654
PNG
(CHEMBL3706662)
Show SMILES Cc1ccc(cc1)-c1nn(-c2cccc(c2)C(=O)NCCCP(O)(=O)CP(O)(O)=O)c2ncnc(N)c12
Show InChI InChI=1S/C23H26N6O6P2/c1-15-6-8-16(9-7-15)20-19-21(24)26-13-27-22(19)29(28-20)18-5-2-4-17(12-18)23(30)25-10-3-11-36(31,32)14-37(33,34)35/h2,4-9,12-13H,3,10-11,14H2,1H3,(H,25,30)(H,31,32)(H2,24,26,27)(H2,33,34,35)
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n/an/a 400n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Src protein tryrosine kinase using the Scintillation proximity kinase assay.

Bioorg Med Chem Lett 13: 3063-6 (2003)


BindingDB Entry DOI: 10.7270/Q290235N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50132326
PNG
(CHEMBL421405 | {[4-(4-Amino-3-p-tolyl-pyrazolo[3,4...)
Show SMILES Cc1ccc(cc1)-c1nn(CCCCOP(O)(=O)CP(O)(O)=O)c2ncnc(N)c12
Show InChI InChI=1S/C17H23N5O6P2/c1-12-4-6-13(7-5-12)15-14-16(18)19-10-20-17(14)22(21-15)8-2-3-9-28-30(26,27)11-29(23,24)25/h4-7,10H,2-3,8-9,11H2,1H3,(H,26,27)(H2,18,19,20)(H2,23,24,25)
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Src protein tryrosine kinase using the Scintillation proximity kinase assay.

Bioorg Med Chem Lett 13: 3063-6 (2003)


BindingDB Entry DOI: 10.7270/Q290235N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50132338
PNG
(CHEMBL102183 | [(2-{4-[4-Amino-5-(3-methoxy-phenyl...)
Show SMILES COc1cccc(c1)-c1cn(-c2ccc(CCOP(O)(=O)CP(O)(O)=O)cc2)c2ncnc(N)c12
Show InChI InChI=1S/C22H24N4O7P2/c1-32-18-4-2-3-16(11-18)19-12-26(22-20(19)21(23)24-13-25-22)17-7-5-15(6-8-17)9-10-33-35(30,31)14-34(27,28)29/h2-8,11-13H,9-10,14H2,1H3,(H,30,31)(H2,23,24,25)(H2,27,28,29)
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n/an/a 700n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Src protein tryrosine kinase using the Scintillation proximity kinase assay.

Bioorg Med Chem Lett 13: 3063-6 (2003)


BindingDB Entry DOI: 10.7270/Q290235N
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 |(5.26,-5.02,;5.25,-3.48,;3.9,-2.71,;2.57,-3.48,;1.24,-2.71,;-.09,-3.5,;-1.42,-2.74,;-1.42,-1.19,;-2.75,-.43,;-4.08,-1.2,;-5.43,-.43,;-5.43,1.11,;-6.97,1.16,;-3.89,1.09,;-5.41,2.64,;-6.74,3.42,;-5.94,4.76,;-7.81,4.54,;-7.86,2.37,;-4.08,-2.75,;-2.75,-3.51,;1.24,-1.17,;2.57,-.4,;3.9,-1.17,;5.23,-.4,;6.58,-1.17,;7.91,-.4,;9.24,-1.17,;9.24,-2.71,;10.58,-.4,;10.58,1.14,;9.24,1.91,;7.91,1.14,;6.58,1.91,;6.58,-2.71,;7.92,-3.48,)|
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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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src protein tryrosine kinase

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


BindingDB Entry DOI: 10.7270/Q21J995T
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50132325
PNG
((4-{4-[4-Amino-5-(3-methoxy-phenyl)-pyrrolo[2,3-d]...)
Show SMILES COc1cccc(c1)-c1cn(-c2ccc(cc2)C(=O)Nc2ccc(c(c2)P(O)(O)=O)P(O)(O)=O)c2ncnc(N)c12
Show InChI InChI=1S/C26H23N5O8P2/c1-39-19-4-2-3-16(11-19)20-13-31(25-23(20)24(27)28-14-29-25)18-8-5-15(6-9-18)26(32)30-17-7-10-21(40(33,34)35)22(12-17)41(36,37)38/h2-14H,1H3,(H,30,32)(H2,27,28,29)(H2,33,34,35)(H2,36,37,38)
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n/an/a 870n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Src protein tryrosine kinase using the Scintillation proximity kinase assay.

Bioorg Med Chem Lett 13: 3063-6 (2003)


BindingDB Entry DOI: 10.7270/Q290235N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src/SH2 domain-containing adapter protein B


(Homo sapiens (Human))		BDBM93191
PNG
(Src SH2 inhibitor, 1f)
Show SMILES CC(NC(=O)C(CC1=CC=C(CC1)OP(O)(O)=O)NC(C)=O)c1ccc(OC(CC=C)CC=C)c(c1)C(N)=O |c:9,t:7|
Show InChI InChI=1S/C27H36N3O8P/c1-5-7-21(8-6-2)37-25-14-11-20(16-23(25)26(28)32)17(3)29-27(33)24(30-18(4)31)15-19-9-12-22(13-10-19)38-39(34,35)36/h5-6,9,11-12,14,16-17,21,24H,1-2,7-8,10,13,15H2,3-4H3,(H2,28,32)(H,29,33)(H,30,31)(H2,34,35,36)
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n/an/a 900n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Compounds were tested for binding to Src SH2 using a fluorescence polarization binding assay according to methods previously described. IC50 values ...

J Comb Chem 2: 305-13 (2000)


Article DOI: 10.1021/cc990074a
BindingDB Entry DOI: 10.7270/Q2CZ35S6
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50132329
PNG
(2-(4-(4-amino-5-(3-methoxyphenyl)-7H-pyrrolo[2,3-d...)
Show SMILES COc1cccc(c1)-c1cn(-c2ccc(CCO)cc2)c2ncnc(N)c12
Show InChI InChI=1S/C21H20N4O2/c1-27-17-4-2-3-15(11-17)18-12-25(21-19(18)20(22)23-13-24-21)16-7-5-14(6-8-16)9-10-26/h2-8,11-13,26H,9-10H2,1H3,(H2,22,23,24)
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n/an/a 1.15E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Src protein tryrosine kinase using the Scintillation proximity kinase assay.

Bioorg Med Chem Lett 13: 3063-6 (2003)


BindingDB Entry DOI: 10.7270/Q290235N
More data for this
Ligand-Target Pair
Integrin alpha-V


(Homo sapiens (Human))		BDBM50260254
PNG
(CHEMBL446897 | NAVPNLRGDLQVLAQKVART)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6](-[#7])=O)-[#6](-[#6])-[#6])-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C93H163N31O28/c1-41(2)34-57(82(142)108-47(13)73(133)112-55(26-28-63(96)126)78(138)114-53(22-17-18-30-94)79(139)120-69(44(7)8)88(148)109-48(14)74(134)111-54(24-20-32-105-93(102)103)80(140)123-72(50(16)125)91(151)152)119-89(149)70(45(9)10)121-81(141)56(27-29-64(97)127)115-84(144)59(36-43(5)6)117-86(146)61(39-68(131)132)110-67(130)40-106-77(137)52(23-19-31-104-92(100)101)113-83(143)58(35-42(3)4)116-85(145)60(38-66(99)129)118-87(147)62-25-21-33-124(62)90(150)71(46(11)12)122-75(135)49(15)107-76(136)51(95)37-65(98)128/h41-62,69-72,125H,17-40,94-95H2,1-16H3,(H2,96,126)(H2,97,127)(H2,98,128)(H2,99,129)(H,106,137)(H,107,136)(H,108,142)(H,109,148)(H,110,130)(H,111,134)(H,112,133)(H,113,143)(H,114,138)(H,115,144)(H,116,145)(H,117,146)(H,118,147)(H,119,149)(H,120,139)(H,121,141)(H,122,135)(H,123,140)(H,131,132)(H,151,152)(H4,100,101,104)(H4,102,103,105)/t47-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,69-,70-,71-,72-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Cancer Research UK Clinical Centre

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta6 receptor (unknown origin)-dependent adhesion of mouse 3T3beta6.19 cells to TGFbeta latency associated peptides rel...

J Biol Chem 282: 9657-65 (2007)


Article DOI: 10.1074/jbc.M610461200
BindingDB Entry DOI: 10.7270/Q2PV6K4J
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 |(3.82,-1.69,;3.82,-.15,;2.48,.62,;1.15,-.15,;-.19,.61,;-1.52,-.17,;-2.87,.6,;-2.87,2.14,;-4.2,2.91,;-5.53,2.13,;-5.52,.58,;-4.19,-.17,;-6.85,-.19,;-8.2,-.99,;-8.36,.72,;-6.19,-1.57,;-6.87,2.9,;-6.07,4.25,;-7.94,4.02,;-7.99,1.84,;-.2,2.17,;1.15,2.94,;2.48,2.17,;3.81,2.94,;5.15,2.15,;6.48,2.92,;6.48,4.48,;5.15,5.24,;7.82,5.25,;9.15,4.48,;9.15,2.92,;7.82,2.15,;7.82,.61,;5.15,.62,;6.48,-.15,)|
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)


BindingDB Entry DOI: 10.7270/Q21J995T
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50132332
PNG
(4-[4-Amino-5-(3-methoxy-phenyl)-pyrrolo[2,3-d]pyri...)
Show SMILES COc1cccc(c1)-c1cn(-c2ccc(cc2)C(O)=O)c2ncnc(N)c12
Show InChI InChI=1S/C20H16N4O3/c1-27-15-4-2-3-13(9-15)16-10-24(19-17(16)18(21)22-11-23-19)14-7-5-12(6-8-14)20(25)26/h2-11H,1H3,(H,25,26)(H2,21,22,23)
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n/an/a 1.50E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Src protein tryrosine kinase using the Scintillation proximity kinase assay.

Bioorg Med Chem Lett 13: 3063-6 (2003)


BindingDB Entry DOI: 10.7270/Q290235N
More data for this
Ligand-Target Pair
Integrin alpha-V


(Homo sapiens (Human))		BDBM50260254
PNG
(CHEMBL446897 | NAVPNLRGDLQVLAQKVART)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6](-[#7])=O)-[#6](-[#6])-[#6])-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C93H163N31O28/c1-41(2)34-57(82(142)108-47(13)73(133)112-55(26-28-63(96)126)78(138)114-53(22-17-18-30-94)79(139)120-69(44(7)8)88(148)109-48(14)74(134)111-54(24-20-32-105-93(102)103)80(140)123-72(50(16)125)91(151)152)119-89(149)70(45(9)10)121-81(141)56(27-29-64(97)127)115-84(144)59(36-43(5)6)117-86(146)61(39-68(131)132)110-67(130)40-106-77(137)52(23-19-31-104-92(100)101)113-83(143)58(35-42(3)4)116-85(145)60(38-66(99)129)118-87(147)62-25-21-33-124(62)90(150)71(46(11)12)122-75(135)49(15)107-76(136)51(95)37-65(98)128/h41-62,69-72,125H,17-40,94-95H2,1-16H3,(H2,96,126)(H2,97,127)(H2,98,128)(H2,99,129)(H,106,137)(H,107,136)(H,108,142)(H,109,148)(H,110,130)(H,111,134)(H,112,133)(H,113,143)(H,114,138)(H,115,144)(H,116,145)(H,117,146)(H,118,147)(H,119,149)(H,120,139)(H,121,141)(H,122,135)(H,123,140)(H,131,132)(H,151,152)(H4,100,101,104)(H4,102,103,105)/t47-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,69-,70-,71-,72-/m0/s1
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n/an/a 1.54E+3n/an/an/an/an/an/a



Cancer Research UK Clinical Centre

Curated by ChEMBL


Assay Description
Inhibition of integrin alphaVbeta6 receptor-dependent adhesion of human VB6 cells to TGFbeta latency associated peptides relative to control

J Biol Chem 282: 9657-65 (2007)


Article DOI: 10.1074/jbc.M610461200
BindingDB Entry DOI: 10.7270/Q2PV6K4J
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50472903
PNG
(CHEMBL2112641)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@@H]1CCCOc2cc(OCC3CCCCC3)c(cc12)C(N)=O
Show InChI InChI=1S/C29H38N3O9P/c1-18(33)31-25(14-19-9-11-21(12-10-19)41-42(36,37)38)29(35)32-24-8-5-13-39-26-16-27(23(28(30)34)15-22(24)26)40-17-20-6-3-2-4-7-20/h9-12,15-16,20,24-25H,2-8,13-14,17H2,1H3,(H2,30,34)(H,31,33)(H,32,35)(H2,36,37,38)/t24-,25+/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against Src SH2 domain in competitive fluorescence polarization assay

J Med Chem 43: 3815-9 (2000)


Article DOI: 10.1021/jm0003337
BindingDB Entry DOI: 10.7270/Q22V2JT0
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50221653
PNG
(CHEMBL3706664)
Show SMILES COc1cccc(c1)-c1nn(-c2cccc(c2)P(O)(=O)CC(O)=O)c2ncnc(N)c12
Show InChI InChI=1S/C20H18N5O5P/c1-30-14-6-2-4-12(8-14)18-17-19(21)22-11-23-20(17)25(24-18)13-5-3-7-15(9-13)31(28,29)10-16(26)27/h2-9,11H,10H2,1H3,(H,26,27)(H,28,29)(H2,21,22,23)
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n/an/a 1.60E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Src protein tryrosine kinase using the Scintillation proximity kinase assay.

Bioorg Med Chem Lett 13: 3063-6 (2003)


BindingDB Entry DOI: 10.7270/Q290235N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src/SH2 domain-containing adapter protein B


(Homo sapiens (Human))		BDBM93186
PNG
(Src SH2 inhibitor, 1a)
Show SMILES CC(NC(=O)C(Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)c1ccc(OCC2CCCCC2)c(c1)C(N)=O
Show InChI InChI=1S/C27H36N3O8P/c1-17(21-10-13-25(23(15-21)26(28)32)37-16-20-6-4-3-5-7-20)29-27(33)24(30-18(2)31)14-19-8-11-22(12-9-19)38-39(34,35)36/h8-13,15,17,20,24H,3-7,14,16H2,1-2H3,(H2,28,32)(H,29,33)(H,30,31)(H2,34,35,36)
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n/an/a 1.90E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Compounds were tested for binding to Src SH2 using a fluorescence polarization binding assay according to methods previously described. IC50 values ...

J Comb Chem 2: 305-13 (2000)


Article DOI: 10.1021/cc990074a
BindingDB Entry DOI: 10.7270/Q2CZ35S6
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50097347
PNG
(CHEMBL346499 | Phosphoric acid mono-(4-{2-acetylam...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)c1ccc(OCC2CCCCC2)c(c1)C(N)=O
Show InChI InChI=1S/C27H36N3O8P/c1-17(21-10-13-25(23(15-21)26(28)32)37-16-20-6-4-3-5-7-20)29-27(33)24(30-18(2)31)14-19-8-11-22(12-9-19)38-39(34,35)36/h8-13,15,17,20,24H,3-7,14,16H2,1-2H3,(H2,28,32)(H,29,33)(H,30,31)(H2,34,35,36)/t17-,24-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against Src SH2 domain in competitive fluorescence polarization assay

J Med Chem 43: 3815-9 (2000)


Article DOI: 10.1021/jm0003337
BindingDB Entry DOI: 10.7270/Q22V2JT0
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50097347
PNG
(CHEMBL346499 | Phosphoric acid mono-(4-{2-acetylam...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)c1ccc(OCC2CCCCC2)c(c1)C(N)=O
Show InChI InChI=1S/C27H36N3O8P/c1-17(21-10-13-25(23(15-21)26(28)32)37-16-20-6-4-3-5-7-20)29-27(33)24(30-18(2)31)14-19-8-11-22(12-9-19)38-39(34,35)36/h8-13,15,17,20,24H,3-7,14,16H2,1-2H3,(H2,28,32)(H,29,33)(H,30,31)(H2,34,35,36)/t17-,24-/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of binding to Src SH2 domain

J Med Chem 44: 660-3 (2001)


BindingDB Entry DOI: 10.7270/Q2DJ5DWC
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50132331
PNG
((4-{3-[4-Amino-5-(3-methoxy-phenyl)-pyrrolo[2,3-d]...)
Show SMILES COc1cccc(c1)-c1cn(-c2cccc(c2)C(=O)Nc2ccc(c(c2)P(O)(O)=O)P(O)(O)=O)c2ncnc(N)c12
Show InChI InChI=1S/C26H23N5O8P2/c1-39-19-7-3-4-15(11-19)20-13-31(25-23(20)24(27)28-14-29-25)18-6-2-5-16(10-18)26(32)30-17-8-9-21(40(33,34)35)22(12-17)41(36,37)38/h2-14H,1H3,(H,30,32)(H2,27,28,29)(H2,33,34,35)(H2,36,37,38)
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n/an/a 2.50E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Src protein tryrosine kinase using the Scintillation proximity kinase assay.

Bioorg Med Chem Lett 13: 3063-6 (2003)


BindingDB Entry DOI: 10.7270/Q290235N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src/SH2 domain-containing adapter protein B


(Homo sapiens (Human))		BDBM93190
PNG
(Src SH2 inhibitor, 1e)
Show SMILES CC(NC(=O)C(CC1=CC=C(CC1)OP(O)(O)=O)NC(C)=O)c1ccc(OC2CCCCC2)c(c1)C(N)=O |c:9,t:7|
Show InChI InChI=1S/C26H36N3O8P/c1-16(19-10-13-24(22(15-19)25(27)31)36-20-6-4-3-5-7-20)28-26(32)23(29-17(2)30)14-18-8-11-21(12-9-18)37-38(33,34)35/h8,10-11,13,15-16,20,23H,3-7,9,12,14H2,1-2H3,(H2,27,31)(H,28,32)(H,29,30)(H2,33,34,35)
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n/an/a 2.60E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Compounds were tested for binding to Src SH2 using a fluorescence polarization binding assay according to methods previously described. IC50 values ...

J Comb Chem 2: 305-13 (2000)


Article DOI: 10.1021/cc990074a
BindingDB Entry DOI: 10.7270/Q2CZ35S6
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50132327
PNG
(3-[4-Amino-5-(3-methoxy-phenyl)-pyrrolo[2,3-d]pyri...)
Show SMILES COc1cccc(c1)-c1cn(-c2cccc(c2)C(O)=O)c2ncnc(N)c12
Show InChI InChI=1S/C20H16N4O3/c1-27-15-7-3-4-12(9-15)16-10-24(19-17(16)18(21)22-11-23-19)14-6-2-5-13(8-14)20(25)26/h2-11H,1H3,(H,25,26)(H2,21,22,23)
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n/an/a 4.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Src protein tryrosine kinase using the Scintillation proximity kinase assay.

Bioorg Med Chem Lett 13: 3063-6 (2003)


BindingDB Entry DOI: 10.7270/Q290235N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50097350
PNG
(4-[2-Acetylamino-3-(4-phosphonooxy-phenyl)-propion...)
Show SMILES CC(C)CC(NC(=O)C(CCC(O)=O)NC(=O)C(CCC(O)=O)NC(=O)C(Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(N)=O
Show InChI InChI=1S/C27H40N5O13P/c1-14(2)12-20(24(28)38)32-26(40)19(9-11-23(36)37)30-25(39)18(8-10-22(34)35)31-27(41)21(29-15(3)33)13-16-4-6-17(7-5-16)45-46(42,43)44/h4-7,14,18-21H,8-13H2,1-3H3,(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)
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n/an/a 5.00E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of binding to Src SH2 domain

J Med Chem 44: 660-3 (2001)


BindingDB Entry DOI: 10.7270/Q2DJ5DWC
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)


BindingDB Entry DOI: 10.7270/Q25B01V7
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50101077
PNG
((1S,4S)-2-((S)-2-{(S)-2-[2-Amino-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](N)Cc1ccc(OP(O)(O)=O)cc1)C(O)=O
Show InChI InChI=1S/C25H37N4O13P/c1-3-13(2)21(25(37)38)29-24(36)18(9-11-20(32)33)28-23(35)17(8-10-19(30)31)27-22(34)16(26)12-14-4-6-15(7-5-14)42-43(39,40)41/h4-7,13,16-18,21H,3,8-12,26H2,1-2H3,(H,27,34)(H,28,35)(H,29,36)(H,30,31)(H,32,33)(H,37,38)(H2,39,40,41)/t13-,16-,17-,18-,21-/m0/s1
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n/an/a 5.60E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against Src SH2 domain in competitive fluorescence polarization assay

J Med Chem 43: 3815-9 (2000)


Article DOI: 10.1021/jm0003337
BindingDB Entry DOI: 10.7270/Q22V2JT0
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src/SH2 domain-containing adapter protein B


(Homo sapiens (Human))		BDBM93192
PNG
(Src SH2 inhibitor, 1g)
Show SMILES CC(NC(=O)C(CC1=CC=C(CC1)OP(O)(O)=O)NC(C)=O)c1ccc(OCCCc2ccccc2)c(c1)C(N)=O |c:9,t:7|
Show InChI InChI=1S/C29H36N3O8P/c1-19(23-12-15-27(25(18-23)28(30)34)39-16-6-9-21-7-4-3-5-8-21)31-29(35)26(32-20(2)33)17-22-10-13-24(14-11-22)40-41(36,37)38/h3-5,7-8,10,12-13,15,18-19,26H,6,9,11,14,16-17H2,1-2H3,(H2,30,34)(H,31,35)(H,32,33)(H2,36,37,38)
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n/an/a 6.50E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Compounds were tested for binding to Src SH2 using a fluorescence polarization binding assay according to methods previously described. IC50 values ...

J Comb Chem 2: 305-13 (2000)


Article DOI: 10.1021/cc990074a
BindingDB Entry DOI: 10.7270/Q2CZ35S6
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src/SH2 domain-containing adapter protein B


(Homo sapiens (Human))		BDBM93194
PNG
(Src SH2 inhibitor, 3)
Show SMILES NC(=O)c1cc(CNC(=O)c2ccc(OP(O)(O)=O)cc2)ccc1OCC1CCCCC1
Show InChI InChI=1S/C22H27N2O7P/c23-21(25)19-12-16(6-11-20(19)30-14-15-4-2-1-3-5-15)13-24-22(26)17-7-9-18(10-8-17)31-32(27,28)29/h6-12,15H,1-5,13-14H2,(H2,23,25)(H,24,26)(H2,27,28,29)
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n/an/a 6.50E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Compounds were tested for binding to Src SH2 using a fluorescence polarization binding assay according to methods previously described. IC50 values ...

J Comb Chem 2: 305-13 (2000)


Article DOI: 10.1021/cc990074a
BindingDB Entry DOI: 10.7270/Q2CZ35S6
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src/SH2 domain-containing adapter protein B


(Homo sapiens (Human))		BDBM93189
PNG
(Src SH2 inhibitor, 1d)
Show SMILES CC(C)Oc1ccc(cc1C(N)=O)C(C)NC(=O)C(CC1=CC=C(CC1)OP(O)(O)=O)NC(C)=O |c:23,t:21|
Show InChI InChI=1S/C23H32N3O8P/c1-13(2)33-21-10-7-17(12-19(21)22(24)28)14(3)25-23(29)20(26-15(4)27)11-16-5-8-18(9-6-16)34-35(30,31)32/h5,7-8,10,12-14,20H,6,9,11H2,1-4H3,(H2,24,28)(H,25,29)(H,26,27)(H2,30,31,32)
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n/an/a 7.50E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.



Assay Description
Compounds were tested for binding to Src SH2 using a fluorescence polarization binding assay according to methods previously described. IC50 values ...

J Comb Chem 2: 305-13 (2000)


Article DOI: 10.1021/cc990074a
BindingDB Entry DOI: 10.7270/Q2CZ35S6
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50097349
PNG
((4-{2-Acetylamino-2-[1-(3-carbamoyl-4-cyclohexylme...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccc(CP(O)(O)=O)cc1)NC(C)=O)c1ccc(OCC2CCCCC2)c(c1)C(N)=O
Show InChI InChI=1S/C28H38N3O7P/c1-18(23-12-13-26(24(15-23)27(29)33)38-16-21-6-4-3-5-7-21)30-28(34)25(31-19(2)32)14-20-8-10-22(11-9-20)17-39(35,36)37/h8-13,15,18,21,25H,3-7,14,16-17H2,1-2H3,(H2,29,33)(H,30,34)(H,31,32)(H2,35,36,37)/t18-,25-/m0/s1
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n/an/a 7.90E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of binding to Src SH2 domain

J Med Chem 44: 660-3 (2001)


BindingDB Entry DOI: 10.7270/Q2DJ5DWC
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50472904
PNG
(CHEMBL2112639)
Show SMILES CC(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@@H]1CCCCc2cc(OCC3CCCCC3)c(cc12)C(N)=O
Show InChI InChI=1S/C30H40N3O8P/c1-19(34)32-27(15-20-11-13-23(14-12-20)41-42(37,38)39)30(36)33-26-10-6-5-9-22-16-28(25(29(31)35)17-24(22)26)40-18-21-7-3-2-4-8-21/h11-14,16-17,21,26-27H,2-10,15,18H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)/t26-,27+/m1/s1
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n/an/a 8.10E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against Src SH2 domain in competitive fluorescence polarization assay

J Med Chem 43: 3815-9 (2000)


Article DOI: 10.1021/jm0003337
BindingDB Entry DOI: 10.7270/Q22V2JT0
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50451558
PNG
(CHEMBL102976)
Show SMILES CN(C)CCNc1nc(Nc2ccccc2)c2ncn(C3CCCC3)c2n1
Show InChI InChI=1S/C20H27N7/c1-26(2)13-12-21-20-24-18(23-15-8-4-3-5-9-15)17-19(25-20)27(14-22-17)16-10-6-7-11-16/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H2,21,23,24,25)
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n/an/a 9.81E+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)


BindingDB Entry DOI: 10.7270/Q25B01V7
More data for this
Ligand-Target Pair
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