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PDB code 2H8H

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 7 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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

  (535/535 = 100%)
(Homo sapiens (Human))
BDBM12255
PNG
(AZD0530 | CHEMBL217092 | Compound 33 | N-(5-chloro...)
Show SMILES CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c5OCOc5ccc4Cl)ncnc3c2)CC1
Show InChI InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)
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n/an/a 1n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Src kinase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src

  (535/535 = 100%)
(Homo sapiens (Human))
BDBM12255
PNG
(AZD0530 | CHEMBL217092 | Compound 33 | N-(5-chloro...)
Show SMILES CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c5OCOc5ccc4Cl)ncnc3c2)CC1
Show InChI InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)
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n/an/a 2.70n/an/an/an/a7.422



AstraZeneca



Assay Description
This assay determines the ability of test compounds to inhibit Src kinase activity that catalyzes the transfer of the terminal phosphate to the immob...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src

  (535/535 = 100%)
(Homo sapiens (Human))
BDBM12255
PNG
(AZD0530 | CHEMBL217092 | Compound 33 | N-(5-chloro...)
Show SMILES CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c5OCOc5ccc4Cl)ncnc3c2)CC1
Show InChI InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)
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n/an/a 2.70n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SRC


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src

  (535/535 = 100%)
(Homo sapiens (Human))
BDBM12255
PNG
(AZD0530 | CHEMBL217092 | Compound 33 | N-(5-chloro...)
Show SMILES CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c5OCOc5ccc4Cl)ncnc3c2)CC1
Show InChI InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)
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n/an/a 2.70n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibition of c-SRC


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src

  (535/535 = 100%)
(Homo sapiens (Human))
BDBM12255
PNG
(AZD0530 | CHEMBL217092 | Compound 33 | N-(5-chloro...)
Show SMILES CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c5OCOc5ccc4Cl)ncnc3c2)CC1
Show InChI InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)
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n/an/a 3n/an/an/an/an/an/a



Konkuk University

Curated by ChEMBL


Assay Description
Inhibition of Src kinase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src

  (535/535 = 100%)
(Homo sapiens (Human))
BDBM12255
PNG
(AZD0530 | CHEMBL217092 | Compound 33 | N-(5-chloro...)
Show SMILES CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c5OCOc5ccc4Cl)ncnc3c2)CC1
Show InChI InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)
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n/an/a 3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Src


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src

  (535/535 = 100%)
(Homo sapiens (Human))
BDBM12255
PNG
(AZD0530 | CHEMBL217092 | Compound 33 | N-(5-chloro...)
Show SMILES CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c5OCOc5ccc4Cl)ncnc3c2)CC1
Show InChI InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)
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n/an/a 10n/an/an/an/an/an/a



Konkuk University

Curated by ChEMBL


Assay Description
Inhibition of Src kinase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Identical Ligands in BindingDB

Found 1 hit Isothermal Titration Calorimetry Data
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
v-Src SH2 Domain  (481/518 = 93%)

(Avian leukosis virus (RSA))
BDBM22597
JPEG
((2S)-2-amino-3-[4-(phosphonooxy)phenyl]propanoic a...)
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CHEBI
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PDB
-21.4-18.1-3.303.76625


TBA



Details of this binding reaction


Similar Ligands in BindingDB*

Found 11 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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

  (535/535 = 100%)
(Homo sapiens (Human))
BDBM12241
PNG
(AZD0530 analogue 19 | N-(5-chloro-2H-1,3-benzodiox...)
Show SMILES Clc1ccc2OCOc2c1Nc1ncnc2cc(OCCOc3ccncc3)cc(OC3CCOCC3)c12
Show InChI InChI=1S/C27H25ClN4O6/c28-20-1-2-22-26(37-16-36-22)25(20)32-27-24-21(30-15-31-27)13-19(14-23(24)38-18-5-9-33-10-6-18)35-12-11-34-17-3-7-29-8-4-17/h1-4,7-8,13-15,18H,5-6,9-12,16H2,(H,30,31,32)
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n/an/a 3n/an/an/an/a7.422



AstraZeneca



Assay Description
This assay determines the ability of test compounds to inhibit Src kinase activity that catalyzes the transfer of the terminal phosphate to the immob...


Citation and Details
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src

  (535/535 = 100%)
(Homo sapiens (Human))
BDBM12252
PNG
(AZD0530 analogue 30 | N-(5-Chloro-1,3-benzodioxol-...)
Show SMILES CC(C)Oc1cc(OCCCN2CCCC2)cc2ncnc(Nc3c4OCOc4ccc3Cl)c12
Show InChI InChI=1S/C25H29ClN4O4/c1-16(2)34-21-13-17(31-11-5-10-30-8-3-4-9-30)12-19-22(21)25(28-14-27-19)29-23-18(26)6-7-20-24(23)33-15-32-20/h6-7,12-14,16H,3-5,8-11,15H2,1-2H3,(H,27,28,29)
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n/an/a<4n/an/an/an/a7.422



AstraZeneca



Assay Description
This assay determines the ability of test compounds to inhibit Src kinase activity that catalyzes the transfer of the terminal phosphate to the immob...


Citation and Details
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src

  (535/535 = 100%)
(Homo sapiens (Human))
BDBM12247
PNG
(AZD0530 analogue 25 | N-(5-chloro-2H-1,3-benzodiox...)
Show SMILES CN1CCN(CCCOc2cc(OC3CCOCC3)c3c(Nc4c5OCOc5ccc4Cl)ncnc3c2)CC1
Show InChI InChI=1S/C28H34ClN5O5/c1-33-8-10-34(11-9-33)7-2-12-36-20-15-22-25(24(16-20)39-19-5-13-35-14-6-19)28(31-17-30-22)32-26-21(29)3-4-23-27(26)38-18-37-23/h3-4,15-17,19H,2,5-14,18H2,1H3,(H,30,31,32)
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n/an/a<4n/an/an/an/a7.422



AstraZeneca



Assay Description
This assay determines the ability of test compounds to inhibit Src kinase activity that catalyzes the transfer of the terminal phosphate to the immob...


Citation and Details
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src

  (535/535 = 100%)
(Homo sapiens (Human))
BDBM12237
PNG
(AZD0530 analogue 15 | N-(5-chloro-2H-1,3-benzodiox...)
Show SMILES Clc1ccc2OCOc2c1Nc1ncnc2cc(OCCCN3CCCC3)cc(OC3CCOCC3)c12
Show InChI InChI=1S/C27H31ClN4O5/c28-20-4-5-22-26(36-17-35-22)25(20)31-27-24-21(29-16-30-27)14-19(34-11-3-10-32-8-1-2-9-32)15-23(24)37-18-6-12-33-13-7-18/h4-5,14-16,18H,1-3,6-13,17H2,(H,29,30,31)
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n/an/a<4n/an/an/an/a7.422



AstraZeneca



Assay Description
This assay determines the ability of test compounds to inhibit Src kinase activity that catalyzes the transfer of the terminal phosphate to the immob...


Citation and Details
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src

  (535/535 = 100%)
(Homo sapiens (Human))
BDBM12253
PNG
(AZD0530 analogue 31 | N-(5-chloro-2H-1,3-benzodiox...)
Show SMILES CC(C)Oc1cc(OCCN2CCOCC2)cc2ncnc(Nc3c4OCOc4ccc3Cl)c12
Show InChI InChI=1S/C24H27ClN4O5/c1-15(2)34-20-12-16(31-10-7-29-5-8-30-9-6-29)11-18-21(20)24(27-13-26-18)28-22-17(25)3-4-19-23(22)33-14-32-19/h3-4,11-13,15H,5-10,14H2,1-2H3,(H,26,27,28)
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n/an/a 5n/an/an/an/a7.422



AstraZeneca



Assay Description
This assay determines the ability of test compounds to inhibit Src kinase activity that catalyzes the transfer of the terminal phosphate to the immob...


Citation and Details
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src

  (535/535 = 100%)
(Homo sapiens (Human))
BDBM12238
PNG
(AZD0530 analogue 16 | N-(5-chloro-2H-1,3-benzodiox...)
Show SMILES Clc1ccc2OCOc2c1Nc1ncnc2cc(OCCN3CCCC3)cc(OC3CCOCC3)c12
Show InChI InChI=1S/C26H29ClN4O5/c27-19-3-4-21-25(35-16-34-21)24(19)30-26-23-20(28-15-29-26)13-18(33-12-9-31-7-1-2-8-31)14-22(23)36-17-5-10-32-11-6-17/h3-4,13-15,17H,1-2,5-12,16H2,(H,28,29,30)
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n/an/a 6n/an/an/an/a7.422



AstraZeneca



Assay Description
This assay determines the ability of test compounds to inhibit Src kinase activity that catalyzes the transfer of the terminal phosphate to the immob...


Citation and Details
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src

  (535/535 = 100%)
(Homo sapiens (Human))
BDBM12240
PNG
(AZD0530 analogue 18 | N-(5-Chloro-1,3-benzodioxol-...)
Show SMILES CN1CCC(COc2cc(OC3CCOCC3)c3c(Nc4c5OCOc5ccc4Cl)ncnc3c2)CC1
Show InChI InChI=1S/C27H31ClN4O5/c1-32-8-4-17(5-9-32)14-34-19-12-21-24(23(13-19)37-18-6-10-33-11-7-18)27(30-15-29-21)31-25-20(28)2-3-22-26(25)36-16-35-22/h2-3,12-13,15,17-18H,4-11,14,16H2,1H3,(H,29,30,31)
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n/an/a 6n/an/an/an/a7.422



AstraZeneca



Assay Description
This assay determines the ability of test compounds to inhibit Src kinase activity that catalyzes the transfer of the terminal phosphate to the immob...


Citation and Details
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src

  (535/535 = 100%)
(Homo sapiens (Human))
BDBM12258
PNG
(AZD0530 analogue 36 | N-(5-chloro-2H-1,3-benzodiox...)
Show SMILES COc1cc(OCCCN2CCCC2)cc2ncnc(Nc3c4OCOc4ccc3Cl)c12
Show InChI InChI=1S/C23H25ClN4O4/c1-29-19-12-15(30-10-4-9-28-7-2-3-8-28)11-17-20(19)23(26-13-25-17)27-21-16(24)5-6-18-22(21)32-14-31-18/h5-6,11-13H,2-4,7-10,14H2,1H3,(H,25,26,27)
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n/an/a 15n/an/an/an/a7.422



AstraZeneca



Assay Description
This assay determines the ability of test compounds to inhibit Src kinase activity that catalyzes the transfer of the terminal phosphate to the immob...


Citation and Details
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src

  (535/535 = 100%)
(Homo sapiens (Human))
BDBM12236
PNG
(AZD0530 analogue 14 | N-(2H-1,3-benzodioxol-4-yl)-...)
Show SMILES C(CN1CCCC1)Oc1cc(OC2CCOCC2)c2c(Nc3cccc4OCOc34)ncnc2c1
Show InChI InChI=1S/C26H30N4O5/c1-2-9-30(8-1)10-13-32-19-14-21-24(23(15-19)35-18-6-11-31-12-7-18)26(28-16-27-21)29-20-4-3-5-22-25(20)34-17-33-22/h3-5,14-16,18H,1-2,6-13,17H2,(H,27,28,29)
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n/an/a 80n/an/an/an/a7.422



AstraZeneca



Assay Description
This assay determines the ability of test compounds to inhibit Src kinase activity that catalyzes the transfer of the terminal phosphate to the immob...


Citation and Details
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src

  (535/535 = 100%)
(Homo sapiens (Human))
BDBM12224
PNG
(AZD0530 analogue 2 | N-(2-chloro-5-methoxyphenyl)-...)
Show SMILES COc1ccc(Cl)c(Nc2ncnc3cccc(OC4CCOCC4)c23)c1
Show InChI InChI=1S/C20H20ClN3O3/c1-25-14-5-6-15(21)17(11-14)24-20-19-16(22-12-23-20)3-2-4-18(19)27-13-7-9-26-10-8-13/h2-6,11-13H,7-10H2,1H3,(H,22,23,24)
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n/an/a 400n/an/an/an/a7.422



AstraZeneca



Assay Description
This assay determines the ability of test compounds to inhibit Src kinase activity that catalyzes the transfer of the terminal phosphate to the immob...


Citation and Details
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src

  (535/535 = 100%)
(Homo sapiens (Human))
BDBM12261
PNG
(AZD0530 analogue 39 | N-(2-Chloro-5-methoxyphenyl)...)
Show SMILES COc1ccc(Cl)c(Nc2ncnc3cc(OC)cc(OC)c23)c1
Show InChI InChI=1S/C17H16ClN3O3/c1-22-10-4-5-12(18)13(6-10)21-17-16-14(19-9-20-17)7-11(23-2)8-15(16)24-3/h4-9H,1-3H3,(H,19,20,21)
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n/an/a 3.70E+3n/an/an/an/a7.422



AstraZeneca



Assay Description
This assay determines the ability of test compounds to inhibit Src kinase activity that catalyzes the transfer of the terminal phosphate to the immob...


Citation and Details
More data for this
Ligand-Target Pair

Similar Ligands in BindingDB*

Found 1 hit Isothermal Titration Calorimetry Data
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
v-Src SH2 Domain  (481/518 = 93%)

(Avian leukosis virus (RSA))
BDBM22597
JPEG
((2S)-2-amino-3-[4-(phosphonooxy)phenyl]propanoic a...)
GoogleScholar
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
-21.4-18.1-3.303.76625


TBA



Details of this binding reaction

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output