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Compile Data Set for Download or QSAR

Found 37 hits Enz. Inhib. hit(s) with all data for entry = 50045858   
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
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50045333
PNG
(CHEBI:90705 | SB-203580)
Show SMILES C[S+]([O-])c1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 105n/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of GAK (unknown origin)


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/an/a 1n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human EGFR after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50086259
PNG
(CHEMBL3425844)
Show SMILES C1CN(CCO1)c1snc2cc(cnc12)-c1ccccc1
Show InChI InChI=1S/C16H15N3OS/c1-2-4-12(5-3-1)13-10-14-15(17-11-13)16(21-18-14)19-6-8-20-9-7-19/h1-5,10-11H,6-9H2
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n/an/an/a 500n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50086260
PNG
(CHEMBL3425846)
Show SMILES COc1ccc(cc1OC)-c1cnc2c(snc2c1)N1CCOCC1
Show InChI InChI=1S/C18H19N3O3S/c1-22-15-4-3-12(10-16(15)23-2)13-9-14-17(19-11-13)18(25-20-14)21-5-7-24-8-6-21/h3-4,9-11H,5-8H2,1-2H3
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n/an/an/a 52n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50086261
PNG
(CHEMBL3425847)
Show SMILES C1CN(CCO1)c1snc2cc(cnc12)-c1ccsc1
Show InChI InChI=1S/C14H13N3OS2/c1-6-19-9-10(1)11-7-12-13(15-8-11)14(20-16-12)17-2-4-18-5-3-17/h1,6-9H,2-5H2
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n/an/an/a 42n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50086262
PNG
(CHEMBL3425859)
Show SMILES C1CN(CCO1)c1snc2cc(cnc12)-c1cccs1
Show InChI InChI=1S/C14H13N3OS2/c1-2-12(19-7-1)10-8-11-13(15-9-10)14(20-16-11)17-3-5-18-6-4-17/h1-2,7-9H,3-6H2
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n/an/an/a 47n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50086263
PNG
(CHEMBL3425860)
Show SMILES C1CN(CCO1)c1snc2cc(cnc12)-c1ccoc1
Show InChI InChI=1S/C14H13N3O2S/c1-4-19-9-10(1)11-7-12-13(15-8-11)14(20-16-12)17-2-5-18-6-3-17/h1,4,7-9H,2-3,5-6H2
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n/an/an/a 200n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50086264
PNG
(CHEMBL3425862)
Show SMILES COc1ccc(OC)c(c1)-c1cnc2c(snc2c1)N1CCOCC1
Show InChI InChI=1S/C18H19N3O3S/c1-22-13-3-4-16(23-2)14(10-13)12-9-15-17(19-11-12)18(25-20-15)21-5-7-24-8-6-21/h3-4,9-11H,5-8H2,1-2H3
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n/an/an/a 130n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50086265
PNG
(CHEMBL3425863)
Show SMILES COc1cc(OC)cc(c1)-c1cnc2c(snc2c1)N1CCOCC1
Show InChI InChI=1S/C18H19N3O3S/c1-22-14-7-12(8-15(10-14)23-2)13-9-16-17(19-11-13)18(25-20-16)21-3-5-24-6-4-21/h7-11H,3-6H2,1-2H3
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n/an/an/a 72n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50086266
PNG
(CHEMBL3425865)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2c(snc2c1)N1CCOCC1
Show InChI InChI=1S/C19H21N3O4S/c1-23-15-9-12(10-16(24-2)18(15)25-3)13-8-14-17(20-11-13)19(27-21-14)22-4-6-26-7-5-22/h8-11H,4-7H2,1-3H3
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n/an/an/a 8.30n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50086267
PNG
(CHEMBL3425866)
Show SMILES COc1cc(ccc1OC(C)=O)-c1cnc2c(snc2c1)N1CCOCC1
Show InChI InChI=1S/C19H19N3O4S/c1-12(23)26-16-4-3-13(10-17(16)24-2)14-9-15-18(20-11-14)19(27-21-15)22-5-7-25-8-6-22/h3-4,9-11H,5-8H2,1-2H3
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n/an/an/a 18n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50086268
PNG
(CHEMBL3425867)
Show SMILES COc1cc(ccc1N)-c1cnc2c(snc2c1)N1CCOCC1
Show InChI InChI=1S/C17H18N4O2S/c1-22-15-9-11(2-3-13(15)18)12-8-14-16(19-10-12)17(24-20-14)21-4-6-23-7-5-21/h2-3,8-10H,4-7,18H2,1H3
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n/an/an/a 8.90n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50086269
PNG
(CHEMBL3425868)
Show SMILES COc1cc(ccc1O)-c1cnc2c(snc2c1)N1CCOCC1
Show InChI InChI=1S/C17H17N3O3S/c1-22-15-9-11(2-3-14(15)21)12-8-13-16(18-10-12)17(24-19-13)20-4-6-23-7-5-20/h2-3,8-10,21H,4-7H2,1H3
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n/an/an/a 18n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50086270
PNG
(CHEMBL3425869)
Show SMILES COc1ccc(cc1OC)-c1cnc2c(snc2c1)N(C)C
Show InChI InChI=1S/C16H17N3O2S/c1-19(2)16-15-12(18-22-16)7-11(9-17-15)10-5-6-13(20-3)14(8-10)21-4/h5-9H,1-4H3
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n/an/an/a 190n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50086271
PNG
(CHEMBL3425870)
Show SMILES COCCNc1snc2cc(cnc12)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C17H19N3O3S/c1-21-7-6-18-17-16-13(20-24-17)8-12(10-19-16)11-4-5-14(22-2)15(9-11)23-3/h4-5,8-10,18H,6-7H2,1-3H3
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n/an/an/a 140n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50086272
PNG
(CHEMBL3425871)
Show SMILES COc1ccc(cc1OC)-c1cnc2c(snc2c1)N(CCO)CCO
Show InChI InChI=1S/C18H21N3O4S/c1-24-15-4-3-12(10-16(15)25-2)13-9-14-17(19-11-13)18(26-20-14)21(5-7-22)6-8-23/h3-4,9-11,22-23H,5-8H2,1-2H3
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n/an/an/a 320n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50086273
PNG
(CHEMBL3425872)
Show SMILES COc1ccc(cc1OC)-c1cnc2c(snc2c1)N1CCCC1
Show InChI InChI=1S/C18H19N3O2S/c1-22-15-6-5-12(10-16(15)23-2)13-9-14-17(19-11-13)18(24-20-14)21-7-3-4-8-21/h5-6,9-11H,3-4,7-8H2,1-2H3
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n/an/an/a 100n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50086274
PNG
(CHEMBL3425873)
Show SMILES COc1ccc(cc1OC)-c1cnc2c(NCC3CC3)snc2c1
Show InChI InChI=1S/C18H19N3O2S/c1-22-15-6-5-12(8-16(15)23-2)13-7-14-17(19-10-13)18(24-21-14)20-9-11-3-4-11/h5-8,10-11,20H,3-4,9H2,1-2H3
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n/an/an/a 27n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50086275
PNG
(CHEMBL3425874)
Show SMILES COc1ccc(cc1OC)-c1cnc2c(snc2c1)N1CCCCC1
Show InChI InChI=1S/C19H21N3O2S/c1-23-16-7-6-13(11-17(16)24-2)14-10-15-18(20-12-14)19(25-21-15)22-8-4-3-5-9-22/h6-7,10-12H,3-5,8-9H2,1-2H3
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KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50086276
PNG
(CHEMBL3425875)
Show SMILES COc1ccc(cc1OC)-c1cnc2c(snc2c1)N1CCSCC1
Show InChI InChI=1S/C18H19N3O2S2/c1-22-15-4-3-12(10-16(15)23-2)13-9-14-17(19-11-13)18(25-20-14)21-5-7-24-8-6-21/h3-4,9-11H,5-8H2,1-2H3
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n/an/an/a 230n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50086277
PNG
(CHEMBL3425876)
Show SMILES COc1ccc(cc1OC)-c1cnc2c(snc2c1)N1C[C@H](C)O[C@H](C)C1
Show InChI InChI=1S/C20H23N3O3S/c1-12-10-23(11-13(2)26-12)20-19-16(22-27-20)7-15(9-21-19)14-5-6-17(24-3)18(8-14)25-4/h5-9,12-13H,10-11H2,1-4H3/t12-,13+
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KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50086278
PNG
(CHEMBL3425877)
Show SMILES COc1ccc(cc1OC)-c1cnc2c(snc2c1)N1CCC(O)CC1
Show InChI InChI=1S/C19H21N3O3S/c1-24-16-4-3-12(10-17(16)25-2)13-9-15-18(20-11-13)19(26-21-15)22-7-5-14(23)6-8-22/h3-4,9-11,14,23H,5-8H2,1-2H3
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n/an/an/a 63n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50086279
PNG
(CHEMBL3425878)
Show SMILES COc1ccc(cc1OC)-c1cnc2c(NC3CCOCC3)snc2c1
Show InChI InChI=1S/C19H21N3O3S/c1-23-16-4-3-12(10-17(16)24-2)13-9-15-18(20-11-13)19(26-22-15)21-14-5-7-25-8-6-14/h3-4,9-11,14,21H,5-8H2,1-2H3
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n/an/an/a 88n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM13216
PNG
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)
Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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n/an/an/a 2.60n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/an/a 13n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM31090
PNG
((E)-N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-eth...)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
Show InChI InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+
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n/an/an/a 6.40n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50086280
PNG
(CHEMBL3425880)
Show SMILES CCc1nc2sc(C)c(C)c2c(=O)n1N
Show InChI InChI=1S/C10H13N3OS/c1-4-7-12-9-8(10(14)13(7)11)5(2)6(3)15-9/h4,11H2,1-3H3
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n/an/an/a 2.00E+3n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK2


(Homo sapiens (Human))
BDBM50086266
PNG
(CHEMBL3425865)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2c(snc2c1)N1CCOCC1
Show InChI InChI=1S/C19H21N3O4S/c1-23-15-9-12(10-16(24-2)18(15)25-3)13-8-14-17(20-11-13)19(27-21-14)22-4-6-26-7-5-22/h8-11H,4-7H2,1-3H3
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n/an/an/a 710n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human CLK2


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (human))
BDBM50086266
PNG
(CHEMBL3425865)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2c(snc2c1)N1CCOCC1
Show InChI InChI=1S/C19H21N3O4S/c1-23-15-9-12(10-16(24-2)18(15)25-3)13-8-14-17(20-11-13)19(27-21-14)22-4-6-26-7-5-22/h8-11H,4-7H2,1-3H3
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n/an/an/a 320n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human CSF1R


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50086266
PNG
(CHEMBL3425865)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2c(snc2c1)N1CCOCC1
Show InChI InChI=1S/C19H21N3O4S/c1-23-15-9-12(10-16(24-2)18(15)25-3)13-8-14-17(20-11-13)19(27-21-14)22-4-6-26-7-5-22/h8-11H,4-7H2,1-3H3
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n/an/an/a 110n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human FLT3


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50086266
PNG
(CHEMBL3425865)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2c(snc2c1)N1CCOCC1
Show InChI InChI=1S/C19H21N3O4S/c1-23-15-9-12(10-16(24-2)18(15)25-3)13-8-14-17(20-11-13)19(27-21-14)22-4-6-26-7-5-22/h8-11H,4-7H2,1-3H3
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n/an/an/a 29n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human KIT


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 5


(Homo sapiens)
BDBM50086266
PNG
(CHEMBL3425865)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2c(snc2c1)N1CCOCC1
Show InChI InChI=1S/C19H21N3O4S/c1-23-15-9-12(10-16(24-2)18(15)25-3)13-8-14-17(20-11-13)19(27-21-14)22-4-6-26-7-5-22/h8-11H,4-7H2,1-3H3
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n/an/an/a 150n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human MEK5


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor


(Homo sapiens (Human))
BDBM50086266
PNG
(CHEMBL3425865)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2c(snc2c1)N1CCOCC1
Show InChI InChI=1S/C19H21N3O4S/c1-23-15-9-12(10-16(24-2)18(15)25-3)13-8-14-17(20-11-13)19(27-21-14)22-4-6-26-7-5-22/h8-11H,4-7H2,1-3H3
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n/an/an/a 220n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human PDGFRalpha


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM50086266
PNG
(CHEMBL3425865)
Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2c(snc2c1)N1CCOCC1
Show InChI InChI=1S/C19H21N3O4S/c1-23-15-9-12(10-16(24-2)18(15)25-3)13-8-14-17(20-11-13)19(27-21-14)22-4-6-26-7-5-22/h8-11H,4-7H2,1-3H3
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n/an/an/a 70n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human PDGFRbeta


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/an/a 3.10n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50086257
PNG
(CHEMBL3425841)
Show SMILES COc1ccc(cc1OC)-c1cnc2c(NCCO)snc2c1
Show InChI InChI=1S/C16H17N3O3S/c1-21-13-4-3-10(8-14(13)22-2)11-7-12-15(18-9-11)16(23-19-12)17-5-6-20/h3-4,7-9,17,20H,5-6H2,1-2H3
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n/an/an/a 120n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase GAK


(Homo sapiens)
BDBM50086258
PNG
(CHEMBL3425842)
Show SMILES OCCNc1snc2cc(cnc12)-c1ccsc1
Show InChI InChI=1S/C12H11N3OS2/c16-3-2-13-12-11-10(15-18-12)5-9(6-14-11)8-1-4-17-7-8/h1,4-7,13,16H,2-3H2
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n/an/an/a 300n/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis


J Med Chem 58: 3393-410 (2015)


Article DOI: 10.1021/jm501759m
BindingDB Entry DOI: 10.7270/Q2XD13D4
More data for this
Ligand-Target Pair