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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
VEGF-receptor 2 and 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)


Proc Natl Acad Sci U S A 104: 3520-5 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
VEGF-receptor 2 and 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...


J Med Chem 49: 6465-88 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
VEGF-receptor 2 and 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


J Med Chem 53: 4332-53 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
VEGF-receptor 2 and 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


Bioorg Med Chem 19: 2517-28 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
VEGF-receptor 2 and 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)


Bioorg Med Chem 17: 3152-61 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
VEGF-receptor 2 and 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


Proc Natl Acad Sci USA 104: 19936-41 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
VEGF-receptor 2 and 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)


Bioorg Med Chem 17: 3152-61 (2009)

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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PC cid
PC sid
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
VEGF-receptor 2 and 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...


J Med Chem 49: 6465-88 (2006)

More data for this
Ligand-Target Pair
VEGF-receptor 2 and 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...


J Med Chem 49: 6465-88 (2006)

More data for this
Ligand-Target Pair
VEGF-receptor 2 and 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...


J Med Chem 49: 6465-88 (2006)

More data for this
Ligand-Target Pair
VEGF-receptor 2 and 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...


J Med Chem 49: 6465-88 (2006)

More data for this
Ligand-Target Pair
VEGF-receptor 2 and 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...


J Med Chem 49: 6465-88 (2006)

More data for this
Ligand-Target Pair
VEGF-receptor 2 and 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...


J Med Chem 49: 6465-88 (2006)

More data for this
Ligand-Target Pair
VEGF-receptor 2 and 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...


J Med Chem 49: 6465-88 (2006)

More data for this
Ligand-Target Pair
VEGF-receptor 2 and 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...


J Med Chem 49: 6465-88 (2006)

More data for this
Ligand-Target Pair
VEGF-receptor 2 and 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...


J Med Chem 49: 6465-88 (2006)

More data for this
Ligand-Target Pair
VEGF-receptor 2 and 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...


J Med Chem 49: 6465-88 (2006)

More data for this
Ligand-Target Pair
VEGF-receptor 2 and 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)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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...


J Med Chem 49: 6465-88 (2006)

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