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Compile Data Set for Download or QSAR

Found 69 hits with Last Name = 'vignaroli' and Initial = 'g'   
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
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50436581
PNG
(CHEMBL2397805)
Show SMILES ClC(Cn1ncc2c(NCc3ccccc3Cl)ncnc12)c1ccc(Br)cc1
Show InChI InChI=1S/C20H16BrCl2N5/c21-15-7-5-13(6-8-15)18(23)11-28-20-16(10-27-28)19(25-12-26-20)24-9-14-3-1-2-4-17(14)22/h1-8,10,12,18H,9,11H2,(H,24,25,26)
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5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50354489
PNG
(CHEMBL1836680)
Show SMILES CSc1nc(Nc2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
Show InChI InChI=1S/C21H20BrN5S/c1-14(15-7-4-3-5-8-15)13-27-20-18(12-23-27)19(25-21(26-20)28-2)24-17-10-6-9-16(22)11-17/h3-12,14H,13H2,1-2H3,(H,24,25,26)
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20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL




J Med Chem 60: 6305-6320 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00637
BindingDB Entry DOI: 10.7270/Q2HT2RMG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50436582
PNG
(CHEMBL2397804)
Show SMILES ClC(Cn1ncc2c(NCc3cccc(Cl)c3)ncnc12)c1ccc(Br)cc1
Show InChI InChI=1S/C20H16BrCl2N5/c21-15-6-4-14(5-7-15)18(23)11-28-20-17(10-27-28)19(25-12-26-20)24-9-13-2-1-3-16(22)8-13/h1-8,10,12,18H,9,11H2,(H,24,25,26)
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21n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50354485
PNG
(CHEMBL412298)
Show SMILES Fc1cccc(CNc2ncnc3n(CC(Cl)c4ccccc4)ncc23)c1 |w:15.15|
Show InChI InChI=1S/C20H17ClFN5/c21-18(15-6-2-1-3-7-15)12-27-20-17(11-26-27)19(24-13-25-20)23-10-14-5-4-8-16(22)9-14/h1-9,11,13,18H,10,12H2,(H,23,24,25)
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40n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50436570
PNG
(CHEMBL2397818)
Show SMILES ClC(Cn1ncc2c(Nc3ccccc3)ncnc12)c1ccc(I)cc1
Show InChI InChI=1S/C19H15ClIN5/c20-17(13-6-8-14(21)9-7-13)11-26-19-16(10-24-26)18(22-12-23-19)25-15-4-2-1-3-5-15/h1-10,12,17H,11H2,(H,22,23,25)
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50n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50436590
PNG
(CHEMBL2397796)
Show SMILES Fc1cccc(CNc2ncnc3n(CC(Cl)c4ccc(Br)cc4)ncc23)c1
Show InChI InChI=1S/C20H16BrClFN5/c21-15-6-4-14(5-7-15)18(22)11-28-20-17(10-27-28)19(25-12-26-20)24-9-13-2-1-3-16(23)8-13/h1-8,10,12,18H,9,11H2,(H,24,25,26)
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55n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50436571
PNG
(CHEMBL2397817)
Show SMILES Cc1ccc(cc1)C(Cl)Cn1ncc2c(Nc3ccccc3)ncnc12
Show InChI InChI=1S/C20H18ClN5/c1-14-7-9-15(10-8-14)18(21)12-26-20-17(11-24-26)19(22-13-23-20)25-16-5-3-2-4-6-16/h2-11,13,18H,12H2,1H3,(H,22,23,25)
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60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50436584
PNG
(CHEMBL2397802)
Show SMILES ClC(Cn1ncc2c(Nc3ccccc3)ncnc12)c1ccc(Br)cc1
Show InChI InChI=1S/C19H15BrClN5/c20-14-8-6-13(7-9-14)17(21)11-26-19-16(10-24-26)18(22-12-23-19)25-15-4-2-1-3-5-15/h1-10,12,17H,11H2,(H,22,23,25)
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60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL




J Med Chem 60: 6305-6320 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00637
BindingDB Entry DOI: 10.7270/Q2HT2RMG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50089575
PNG
(CHEMBL3578214)
Show SMILES Nc1ncnc2n(CC(Cl)c3ccccc3)nc(-c3ccc(Cl)cc3)c12
Show InChI InChI=1/C19H15Cl2N5/c20-14-8-6-13(7-9-14)17-16-18(22)23-11-24-19(16)26(25-17)10-15(21)12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H2,22,23,24)
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70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analy...


J Med Chem 58: 4590-609 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00140
BindingDB Entry DOI: 10.7270/Q29025HZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50343424
PNG
(1-(2-chloro-2-(4-chlorophenyl)ethyl)-N-(4-fluorobe...)
Show SMILES Fc1ccc(CNc2ncnc3n(CC(Cl)c4ccc(Cl)cc4)ncc23)cc1 |w:14.14|
Show InChI InChI=1S/C20H16Cl2FN5/c21-15-5-3-14(4-6-15)18(22)11-28-20-17(10-27-28)19(25-12-26-20)24-9-13-1-7-16(23)8-2-13/h1-8,10,12,18H,9,11H2,(H,24,25,26)
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80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50089569
PNG
(CHEMBL3578215)
Show SMILES Cc1ccc(cc1)-c1nn(CC(Cl)c2ccccc2)c2ncnc(N)c12
Show InChI InChI=1/C20H18ClN5/c1-13-7-9-15(10-8-13)18-17-19(22)23-12-24-20(17)26(25-18)11-16(21)14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3,(H2,22,23,24)
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95n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analy...


J Med Chem 58: 4590-609 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00140
BindingDB Entry DOI: 10.7270/Q29025HZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50372737
PNG
(CHEMBL261827)
Show SMILES Fc1ccc(cc1)C(Cl)Cn1ncc2c(NCc3cccc(F)c3)ncnc12 |w:7.8|
Show InChI InChI=1S/C20H16ClF2N5/c21-18(14-4-6-15(22)7-5-14)11-28-20-17(10-27-28)19(25-12-26-20)24-9-13-2-1-3-16(23)8-13/h1-8,10,12,18H,9,11H2,(H,24,25,26)
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100n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50102903
PNG
(CHEMBL3394092)
Show SMILES ClC(Cn1ncc2c(Nc3cccc(Br)c3)nc(SCCN3CCOCC3)nc12)c1ccccc1
Show InChI InChI=1/C25H26BrClN6OS/c26-19-7-4-8-20(15-19)29-23-21-16-28-33(17-22(27)18-5-2-1-3-6-18)24(21)31-25(30-23)35-14-11-32-9-12-34-13-10-32/h1-8,15-16,22H,9-14,17H2,(H,29,30,31)
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120n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL




J Med Chem 60: 6305-6320 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00637
BindingDB Entry DOI: 10.7270/Q2HT2RMG
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50102903
PNG
(CHEMBL3394092)
Show SMILES ClC(Cn1ncc2c(Nc3cccc(Br)c3)nc(SCCN3CCOCC3)nc12)c1ccccc1
Show InChI InChI=1/C25H26BrClN6OS/c26-19-7-4-8-20(15-19)29-23-21-16-28-33(17-22(27)18-5-2-1-3-6-18)24(21)31-25(30-23)35-14-11-32-9-12-34-13-10-32/h1-8,15-16,22H,9-14,17H2,(H,29,30,31)
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130n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL




J Med Chem 60: 6305-6320 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00637
BindingDB Entry DOI: 10.7270/Q2HT2RMG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50436580
PNG
(CHEMBL2397806)
Show SMILES ClC(Cn1ncc2c(NCc3ccc(Cl)cc3)ncnc12)c1ccc(Br)cc1
Show InChI InChI=1S/C20H16BrCl2N5/c21-15-5-3-14(4-6-15)18(23)11-28-20-17(10-27-28)19(25-12-26-20)24-9-13-1-7-16(22)8-2-13/h1-8,10,12,18H,9,11H2,(H,24,25,26)
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140n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50436589
PNG
(CHEMBL2397797)
Show SMILES Fc1ccc(cc1)C(Cl)Cn1ncc2c(Nc3cccc(Cl)c3)ncnc12
Show InChI InChI=1S/C19H14Cl2FN5/c20-13-2-1-3-15(8-13)26-18-16-9-25-27(19(16)24-11-23-18)10-17(21)12-4-6-14(22)7-5-12/h1-9,11,17H,10H2,(H,23,24,26)
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180n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50436587
PNG
(CHEMBL2397799)
Show SMILES ClC(Cn1ncc2c(Nc3cccc(Br)c3)ncnc12)c1ccccc1
Show InChI InChI=1S/C19H15BrClN5/c20-14-7-4-8-15(9-14)25-18-16-10-24-26(19(16)23-12-22-18)11-17(21)13-5-2-1-3-6-13/h1-10,12,17H,11H2,(H,22,23,25)
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260n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50142882
PNG
(Butyl-[1-(2-chloro-2-phenyl-ethyl)-6-ethylsulfanyl...)
Show SMILES CCCCNc1nc(SCC)nc2n(CC(Cl)c3ccccc3)ncc12
Show InChI InChI=1S/C19H24ClN5S/c1-3-5-11-21-17-15-12-22-25(18(15)24-19(23-17)26-4-2)13-16(20)14-9-7-6-8-10-14/h6-10,12,16H,3-5,11,13H2,1-2H3,(H,21,23,24)
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320n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild type c-ABL (unknown origin) after 5 mins by scintillation counting analysis in presence of [gamma32P]ATP


ACS Med Chem Lett 4: 622-6 (2013)


Article DOI: 10.1021/ml4000782
BindingDB Entry DOI: 10.7270/Q2PG1T4R
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50089576
PNG
(CHEMBL3578213)
Show SMILES Nc1ncnc2n(CC(Cl)c3ccccc3)nc(-c3ccc(F)cc3)c12
Show InChI InChI=1/C19H15ClFN5/c20-15(12-4-2-1-3-5-12)10-26-19-16(18(22)23-11-24-19)17(25-26)13-6-8-14(21)9-7-13/h1-9,11,15H,10H2,(H2,22,23,24)
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360n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analy...


J Med Chem 58: 4590-609 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00140
BindingDB Entry DOI: 10.7270/Q29025HZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50354486
PNG
(CHEMBL411043)
Show SMILES ClC(Cn1ncc2c(NCc3ccccc3)ncnc12)c1ccccc1
Show InChI InChI=1S/C20H18ClN5/c21-18(16-9-5-2-6-10-16)13-26-20-17(12-25-26)19(23-14-24-20)22-11-15-7-3-1-4-8-15/h1-10,12,14,18H,11,13H2,(H,22,23,24)
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370n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL




J Med Chem 60: 6305-6320 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00637
BindingDB Entry DOI: 10.7270/Q2HT2RMG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50224368
PNG
(1-(2-chloro-2-phenylethyl)-N-(3-chlorophenyl)-6-(m...)
Show SMILES CSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
Show InChI InChI=1S/C20H17Cl2N5S/c1-28-20-25-18(24-15-9-5-8-14(21)10-15)16-11-23-27(19(16)26-20)12-17(22)13-6-3-2-4-7-13/h2-11,17H,12H2,1H3,(H,24,25,26)
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600n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL




J Med Chem 60: 6305-6320 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00637
BindingDB Entry DOI: 10.7270/Q2HT2RMG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50436584
PNG
(CHEMBL2397802)
Show SMILES ClC(Cn1ncc2c(Nc3ccccc3)ncnc12)c1ccc(Br)cc1
Show InChI InChI=1S/C19H15BrClN5/c20-14-8-6-13(7-9-14)17(21)11-26-19-16(10-24-26)18(22-12-23-19)25-15-4-2-1-3-5-15/h1-10,12,17H,11H2,(H,22,23,25)
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610n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50436584
PNG
(CHEMBL2397802)
Show SMILES ClC(Cn1ncc2c(Nc3ccccc3)ncnc12)c1ccc(Br)cc1
Show InChI InChI=1S/C19H15BrClN5/c20-14-8-6-13(7-9-14)17(21)11-26-19-16(10-24-26)18(22-12-23-19)25-15-4-2-1-3-5-15/h1-10,12,17H,11H2,(H,22,23,25)
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610n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL




J Med Chem 60: 6305-6320 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00637
BindingDB Entry DOI: 10.7270/Q2HT2RMG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50436588
PNG
(CHEMBL2397798)
Show SMILES Fc1ccc(cc1)C(Cl)Cn1ncc2c(Nc3cccc(Br)c3)ncnc12
Show InChI InChI=1S/C19H14BrClFN5/c20-13-2-1-3-15(8-13)26-18-16-9-25-27(19(16)24-11-23-18)10-17(21)12-4-6-14(22)7-5-12/h1-9,11,17H,10H2,(H,23,24,26)
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656n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50224368
PNG
(1-(2-chloro-2-phenylethyl)-N-(3-chlorophenyl)-6-(m...)
Show SMILES CSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
Show InChI InChI=1S/C20H17Cl2N5S/c1-28-20-25-18(24-15-9-5-8-14(21)10-15)16-11-23-27(19(16)26-20)12-17(22)13-6-3-2-4-7-13/h2-11,17H,12H2,1H3,(H,24,25,26)
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720n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL




J Med Chem 60: 6305-6320 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00637
BindingDB Entry DOI: 10.7270/Q2HT2RMG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50320700
PNG
(1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-(3-fluoroph...)
Show SMILES Fc1ccc(cc1)C(Cl)Cn1ncc2c(Nc3cccc(F)c3)ncnc12
Show InChI InChI=1S/C19H14ClF2N5/c20-17(12-4-6-13(21)7-5-12)10-27-19-16(9-25-27)18(23-11-24-19)26-15-3-1-2-14(22)8-15/h1-9,11,17H,10H2,(H,23,24,26)
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732n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50089573
PNG
(CHEMBL3578218)
Show SMILES CC(Cn1nc(-c2ccc(Cl)cc2)c2c(N)ncnc12)c1ccccc1
Show InChI InChI=1/C20H18ClN5/c1-13(14-5-3-2-4-6-14)11-26-20-17(19(22)23-12-24-20)18(25-26)15-7-9-16(21)10-8-15/h2-10,12-13H,11H2,1H3,(H2,22,23,24)
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870n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analy...


J Med Chem 58: 4590-609 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00140
BindingDB Entry DOI: 10.7270/Q29025HZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50436585
PNG
(CHEMBL2397801)
Show SMILES ClC(Cn1ncc2c(Nc3ccccc3)ncnc12)c1ccccc1
Show InChI InChI=1S/C19H16ClN5/c20-17(14-7-3-1-4-8-14)12-25-19-16(11-23-25)18(21-13-22-19)24-15-9-5-2-6-10-15/h1-11,13,17H,12H2,(H,21,22,24)
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890n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50089577
PNG
(CHEMBL3578212)
Show SMILES Nc1ncnc2n(CC(Cl)c3ccccc3)nc(-c3ccccc3)c12
Show InChI InChI=1/C19H16ClN5/c20-15(13-7-3-1-4-8-13)11-25-19-16(18(21)22-12-23-19)17(24-25)14-9-5-2-6-10-14/h1-10,12,15H,11H2,(H2,21,22,23)
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900n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analy...


J Med Chem 58: 4590-609 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00140
BindingDB Entry DOI: 10.7270/Q29025HZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50089568
PNG
(CHEMBL3578219)
Show SMILES CC(Cn1nc(-c2ccc(C)cc2)c2c(N)ncnc12)c1ccccc1
Show InChI InChI=1/C21H21N5/c1-14-8-10-17(11-9-14)19-18-20(22)23-13-24-21(18)26(25-19)12-15(2)16-6-4-3-5-7-16/h3-11,13,15H,12H2,1-2H3,(H2,22,23,24)
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995n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analy...


J Med Chem 58: 4590-609 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00140
BindingDB Entry DOI: 10.7270/Q29025HZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50354489
PNG
(CHEMBL1836680)
Show SMILES CSc1nc(Nc2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
Show InChI InChI=1S/C21H20BrN5S/c1-14(15-7-4-3-5-8-15)13-27-20-18(12-23-27)19(25-21(26-20)28-2)24-17-10-6-9-16(22)11-17/h3-12,14H,13H2,1-2H3,(H,24,25,26)
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1.07E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild type c-ABL (unknown origin) after 5 mins by scintillation counting analysis in presence of [gamma32P]ATP


ACS Med Chem Lett 4: 622-6 (2013)


Article DOI: 10.1021/ml4000782
BindingDB Entry DOI: 10.7270/Q2PG1T4R
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50354489
PNG
(CHEMBL1836680)
Show SMILES CSc1nc(Nc2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
Show InChI InChI=1S/C21H20BrN5S/c1-14(15-7-4-3-5-8-15)13-27-20-18(12-23-27)19(25-21(26-20)28-2)24-17-10-6-9-16(22)11-17/h3-12,14H,13H2,1-2H3,(H,24,25,26)
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1.07E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL




J Med Chem 60: 6305-6320 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00637
BindingDB Entry DOI: 10.7270/Q2HT2RMG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50436578
PNG
(CHEMBL2397808)
Show SMILES ClC(Cn1ncc2c(NCc3ccc(Cl)c(Cl)c3)ncnc12)c1ccc(Br)cc1
Show InChI InChI=1S/C20H15BrCl3N5/c21-14-4-2-13(3-5-14)18(24)10-29-20-15(9-28-29)19(26-11-27-20)25-8-12-1-6-16(22)17(23)7-12/h1-7,9,11,18H,8,10H2,(H,25,26,27)
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1.10E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50089581
PNG
(CHEMBL3578210)
Show SMILES OCCNc1nc(NCc2ccccc2)c2cnn(\C=C\c3ccccc3)c2n1
Show InChI InChI=1S/C22H22N6O/c29-14-12-23-22-26-20(24-15-18-9-5-2-6-10-18)19-16-25-28(21(19)27-22)13-11-17-7-3-1-4-8-17/h1-11,13,16,29H,12,14-15H2,(H2,23,24,26,27)/b13-11+
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1.15E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analy...


J Med Chem 58: 4590-609 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00140
BindingDB Entry DOI: 10.7270/Q29025HZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50436574
PNG
(CHEMBL2397814)
Show SMILES ClC(Cn1ncc2c(NCc3cccc(Br)c3)ncnc12)c1ccc(Br)cc1
Show InChI InChI=1S/C20H16Br2ClN5/c21-15-6-4-14(5-7-15)18(23)11-28-20-17(10-27-28)19(25-12-26-20)24-9-13-2-1-3-16(22)8-13/h1-8,10,12,18H,9,11H2,(H,24,25,26)
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1.26E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50436583
PNG
(CHEMBL2397803)
Show SMILES ClC(Cn1ncc2c(NCc3ccccc3)ncnc12)c1ccc(Br)cc1
Show InChI InChI=1S/C20H17BrClN5/c21-16-8-6-15(7-9-16)18(22)12-27-20-17(11-26-27)19(24-13-25-20)23-10-14-4-2-1-3-5-14/h1-9,11,13,18H,10,12H2,(H,23,24,25)
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1.31E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50089574
PNG
(CHEMBL3578204)
Show SMILES CCCCSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
Show InChI InChI=1/C23H23Cl2N5S/c1-2-3-12-31-23-28-21(27-18-11-7-10-17(24)13-18)19-14-26-30(22(19)29-23)15-20(25)16-8-5-4-6-9-16/h4-11,13-14,20H,2-3,12,15H2,1H3,(H,27,28,29)
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1.40E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analy...


J Med Chem 58: 4590-609 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00140
BindingDB Entry DOI: 10.7270/Q29025HZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50436586
PNG
(CHEMBL2397800)
Show SMILES Fc1cccc(Nc2ncnc3n(CC(Cl)c4ccccc4)ncc23)c1
Show InChI InChI=1S/C19H15ClFN5/c20-17(13-5-2-1-3-6-13)11-26-19-16(10-24-26)18(22-12-23-19)25-15-8-4-7-14(21)9-15/h1-10,12,17H,11H2,(H,22,23,25)
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1.44E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50089570
PNG
(CHEMBL3578216)
Show SMILES COc1ccc(cc1)-c1nn(CC(Cl)c2ccccc2)c2ncnc(N)c12
Show InChI InChI=1/C20H18ClN5O/c1-27-15-9-7-14(8-10-15)18-17-19(22)23-12-24-20(17)26(25-18)11-16(21)13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H2,22,23,24)
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1.49E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analy...


J Med Chem 58: 4590-609 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00140
BindingDB Entry DOI: 10.7270/Q29025HZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50089565
PNG
(CHEMBL3578221)
Show SMILES CC(Cn1nc(-c2ccc3[nH]ccc3c2)c2c(N)ncnc12)c1ccccc1
Show InChI InChI=1/C22H20N6/c1-14(15-5-3-2-4-6-15)12-28-22-19(21(23)25-13-26-22)20(27-28)17-7-8-18-16(11-17)9-10-24-18/h2-11,13-14,24H,12H2,1H3,(H2,23,25,26)
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1.63E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analy...


J Med Chem 58: 4590-609 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00140
BindingDB Entry DOI: 10.7270/Q29025HZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50436572
PNG
(CHEMBL2397816)
Show SMILES FC(F)(F)c1cc(CNc2ncnc3n(CC(Cl)c4ccc(Br)cc4)ncc23)cc(c1)C(F)(F)F
Show InChI InChI=1S/C22H15BrClF6N5/c23-16-3-1-13(2-4-16)18(24)10-35-20-17(9-34-35)19(32-11-33-20)31-8-12-5-14(21(25,26)27)7-15(6-12)22(28,29)30/h1-7,9,11,18H,8,10H2,(H,31,32,33)
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1.81E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50089526
PNG
(CHEMBL3578224)
Show SMILES CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4OCOc4c3)C(=O)Nc3ccc(F)cc3)cc2c1
Show InChI InChI=1S/C27H24FN3O4/c1-2-17-3-9-23-19(11-17)13-20(26(32)30-23)15-31(27(33)29-22-7-5-21(28)6-8-22)14-18-4-10-24-25(12-18)35-16-34-24/h3-13H,2,14-16H2,1H3,(H,29,33)(H,30,32)
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2.10E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analy...


J Med Chem 58: 4590-609 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00140
BindingDB Entry DOI: 10.7270/Q29025HZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50089523
PNG
(CHEMBL3578225)
Show SMILES CCOc1ccc(cc1)-c1[nH]ncc1CN1CCN(CC1)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C20H29N5O3S/c1-2-28-19-7-5-17(6-8-19)20-18(15-21-22-20)16-23-11-13-25(14-12-23)29(26,27)24-9-3-4-10-24/h5-8,15H,2-4,9-14,16H2,1H3,(H,21,22)
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2.25E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analy...


J Med Chem 58: 4590-609 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00140
BindingDB Entry DOI: 10.7270/Q29025HZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50436577
PNG
(CHEMBL2397809)
Show SMILES Fc1ccc(CNc2ncnc3n(CC(Cl)c4ccc(Br)cc4)ncc23)cc1
Show InChI InChI=1S/C20H16BrClFN5/c21-15-5-3-14(4-6-15)18(22)11-28-20-17(10-27-28)19(25-12-26-20)24-9-13-1-7-16(23)8-2-13/h1-8,10,12,18H,9,11H2,(H,24,25,26)
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2.53E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50436576
PNG
(CHEMBL2397810)
Show SMILES Fc1ccc(F)c(CNc2ncnc3n(CC(Cl)c4ccc(Br)cc4)ncc23)c1
Show InChI InChI=1S/C20H15BrClF2N5/c21-14-3-1-12(2-4-14)17(22)10-29-20-16(9-28-29)19(26-11-27-20)25-8-13-7-15(23)5-6-18(13)24/h1-7,9,11,17H,8,10H2,(H,25,26,27)
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2.72E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50354486
PNG
(CHEMBL411043)
Show SMILES ClC(Cn1ncc2c(NCc3ccccc3)ncnc12)c1ccccc1
Show InChI InChI=1S/C20H18ClN5/c21-18(16-9-5-2-6-10-16)13-26-20-17(12-25-26)19(23-14-24-20)22-11-15-7-3-1-4-8-15/h1-10,12,14,18H,11,13H2,(H,22,23,24)
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3.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL




J Med Chem 60: 6305-6320 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00637
BindingDB Entry DOI: 10.7270/Q2HT2RMG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50436575
PNG
(CHEMBL2397812)
Show SMILES ClC(Cn1ncc2c(NCc3ccc(Br)cc3)ncnc12)c1ccc(Br)cc1
Show InChI InChI=1S/C20H16Br2ClN5/c21-15-5-1-13(2-6-15)9-24-19-17-10-27-28(20(17)26-12-25-19)11-18(23)14-3-7-16(22)8-4-14/h1-8,10,12,18H,9,11H2,(H,24,25,26)
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3.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50436579
PNG
(CHEMBL2397807)
Show SMILES ClC(Cn1ncc2c(NCc3cc(Cl)ccc3Cl)ncnc12)c1ccc(Br)cc1
Show InChI InChI=1S/C20H15BrCl3N5/c21-14-3-1-12(2-4-14)18(24)10-29-20-16(9-28-29)19(26-11-27-20)25-8-13-7-15(22)5-6-17(13)23/h1-7,9,11,18H,8,10H2,(H,25,26,27)
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3.34E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Binding affinity to recombinant wild type human Abl using abitide as substrate


J Med Chem 56: 5382-94 (2014)


Article DOI: 10.1021/jm400233w
BindingDB Entry DOI: 10.7270/Q29G5P63
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50089571
PNG
(CHEMBL3578217)
Show SMILES CC(Cn1nc(-c2ccccc2)c2c(N)ncnc12)c1ccccc1
Show InChI InChI=1/C20H19N5/c1-14(15-8-4-2-5-9-15)12-25-20-17(19(21)22-13-23-20)18(24-25)16-10-6-3-7-11-16/h2-11,13-14H,12H2,1H3,(H2,21,22,23)
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3.35E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analy...


J Med Chem 58: 4590-609 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00140
BindingDB Entry DOI: 10.7270/Q29025HZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50354486
PNG
(CHEMBL411043)
Show SMILES ClC(Cn1ncc2c(NCc3ccccc3)ncnc12)c1ccccc1
Show InChI InChI=1S/C20H18ClN5/c21-18(16-9-5-2-6-10-16)13-26-20-17(12-25-26)19(23-14-24-20)22-11-15-7-3-1-4-8-15/h1-10,12,14,18H,11,13H2,(H,22,23,24)
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3.50E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length Fyn using Src substrate peptide after 15 mins incubation by MicroBeta liquid scintillation counting analy...


J Med Chem 58: 4590-609 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00140
BindingDB Entry DOI: 10.7270/Q29025HZ
More data for this
Ligand-Target Pair
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