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Compile Data Set for Download or QSAR

Found 23 hits Enz. Inhib. hit(s) with all data for entry = 50045979   
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 Fyn


(Homo sapiens (Human))
BDBM50089575
PNG
(CHEMBL3578214)
Show SMILES Nc1ncnc2n(CC(Cl)c3ccccc3)nc(-c3ccc(Cl)cc3)c12
Show InChI InChI=1S/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 Fyn


(Homo sapiens (Human))
BDBM50089569
PNG
(CHEMBL3578215)
Show SMILES Cc1ccc(cc1)-c1nn(CC(Cl)c2ccccc2)c2ncnc(N)c12
Show InChI InChI=1S/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 Fyn


(Homo sapiens (Human))
BDBM50089576
PNG
(CHEMBL3578213)
Show SMILES Nc1ncnc2n(CC(Cl)c3ccccc3)nc(-c3ccc(F)cc3)c12
Show InChI InChI=1S/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 Fyn


(Homo sapiens (Human))
BDBM50089573
PNG
(CHEMBL3578218)
Show SMILES CC(Cn1nc(-c2ccc(Cl)cc2)c2c(N)ncnc12)c1ccccc1
Show InChI InChI=1S/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 Fyn


(Homo sapiens (Human))
BDBM50089577
PNG
(CHEMBL3578212)
Show SMILES Nc1ncnc2n(CC(Cl)c3ccccc3)nc(-c3ccccc3)c12
Show InChI InChI=1S/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=1S/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 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 Fyn


(Homo sapiens (Human))
BDBM50089574
PNG
(CHEMBL3578204)
Show SMILES CCCCSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
Show InChI InChI=1S/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 Fyn


(Homo sapiens (Human))
BDBM50089570
PNG
(CHEMBL3578216)
Show SMILES COc1ccc(cc1)-c1nn(CC(Cl)c2ccccc2)c2ncnc(N)c12
Show InChI InChI=1S/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=1S/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 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 Fyn


(Homo sapiens (Human))
BDBM50089571
PNG
(CHEMBL3578217)
Show SMILES CC(Cn1nc(-c2ccccc2)c2c(N)ncnc12)c1ccccc1
Show InChI InChI=1S/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
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50343431
PNG
(1-(2-Chloro-2-phenylethyl)-6-[(2-morpholin-4-yleth...)
Show SMILES ClC(Cn1ncc2c(Nc3ccccc3)nc(SCCN3CCOCC3)nc12)c1ccccc1
Show InChI InChI=1S/C25H27ClN6OS/c26-22(19-7-3-1-4-8-19)18-32-24-21(17-27-32)23(28-20-9-5-2-6-10-20)29-25(30-24)34-16-13-31-11-14-33-15-12-31/h1-10,17,22H,11-16,18H2,(H,28,29,30)
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7.50E+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
Tyrosine-protein kinase Fyn


(Homo sapiens (Human))
BDBM50343426
PNG
(1-(2-Chloro-2-phenylethyl)-6-[(2-morpholin-4-yleth...)
Show SMILES CCCNc1nc(SCCN2CCOCC2)nc2n(CC(Cl)c3ccccc3)ncc12
Show InChI InChI=1S/C22H29ClN6OS/c1-2-8-24-20-18-15-25-29(16-19(23)17-6-4-3-5-7-17)21(18)27-22(26-20)31-14-11-28-9-12-30-13-10-28/h3-7,15,19H,2,8-14,16H2,1H3,(H,24,26,27)
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8.15E+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 Fyn


(Homo sapiens (Human))
BDBM50089534
PNG
(CHEMBL3578222)
Show SMILES CNc1nc(SC)nc2n(CCc3ccccc3)nc(-c3ccccc3)c12
Show InChI InChI=1S/C21H21N5S/c1-22-19-17-18(16-11-7-4-8-12-16)25-26(20(17)24-21(23-19)27-2)14-13-15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3,(H,22,23,24)
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1.00E+4n/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))
BDBM50089566
PNG
(CHEMBL3578220)
Show SMILES CC(Cn1nc(-c2ccc(cc2)C(C)=O)c2c(N)ncnc12)c1ccccc1
Show InChI InChI=1S/C22H21N5O/c1-14(16-6-4-3-5-7-16)12-27-22-19(21(23)24-13-25-22)20(26-27)18-10-8-17(9-11-18)15(2)28/h3-11,13-14H,12H2,1-2H3,(H2,23,24,25)
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1.00E+4n/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))
BDBM50089531
PNG
(CHEMBL3578223)
Show SMILES COC(Cn1nc(-c2ccccc2)c2c(N)nc(SC)nc12)c1ccccc1
Show InChI InChI=1S/C21H21N5OS/c1-27-16(14-9-5-3-6-10-14)13-26-20-17(19(22)23-21(24-20)28-2)18(25-26)15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3,(H2,22,23,24)
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1.00E+4n/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))
BDBM50089579
PNG
(CHEMBL3578208)
Show SMILES CCC(C)Sc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
Show InChI InChI=1S/C23H23Cl2N5S/c1-3-15(2)31-23-28-21(27-18-11-7-10-17(24)12-18)19-13-26-30(22(19)29-23)14-20(25)16-8-5-4-6-9-16/h4-13,15,20H,3,14H2,1-2H3,(H,27,28,29)
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1.25E+4n/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))
BDBM50089578
PNG
(CHEMBL3578211)
Show SMILES ClC(Cn1ncc2c(NCc3ccccc3)nc(Cc3ccccc3)nc12)c1ccccc1
Show InChI InChI=1S/C27H24ClN5/c28-24(22-14-8-3-9-15-22)19-33-27-23(18-30-33)26(29-17-21-12-6-2-7-13-21)31-25(32-27)16-20-10-4-1-5-11-20/h1-15,18,24H,16-17,19H2,(H,29,31,32)
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PubMed
1.30E+4n/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))
BDBM50343428
PNG
(1-(2-Chloro-2-phenylethyl)-N-(4-fluorobenzyl)-6-[(...)
Show SMILES Fc1ccc(CNc2nc(SCCN3CCOCC3)nc3n(CC(Cl)c4ccccc4)ncc23)cc1
Show InChI InChI=1S/C26H28ClFN6OS/c27-23(20-4-2-1-3-5-20)18-34-25-22(17-30-34)24(29-16-19-6-8-21(28)9-7-19)31-26(32-25)36-15-12-33-10-13-35-14-11-33/h1-9,17,23H,10-16,18H2,(H,29,31,32)
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1.55E+4n/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))
BDBM50089580
PNG
(CHEMBL3578209)
Show SMILES CSc1nc(NCCc2cccc(Cl)c2)c2cnn(\C=C\c3ccccc3)c2n1
Show InChI InChI=1S/C22H20ClN5S/c1-29-22-26-20(24-12-10-17-8-5-9-18(23)14-17)19-15-25-28(21(19)27-22)13-11-16-6-3-2-4-7-16/h2-9,11,13-15H,10,12H2,1H3,(H,24,26,27)/b13-11+
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PubMed
1.60E+4n/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