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Compile Data Set for Download or QSAR

Found 172 hits with Last Name = 'thomas' and Initial = 'rk'   
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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM31826
PNG
(4-aminoquinazoline, 2a | BMC163482 Compound 3 | CH...)
Show SMILES CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C17H15BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h3-10H,2H2,1H3,(H,21,23)(H,19,20,22)
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n/an/a 0.100n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR by HTRF assay


J Med Chem 53: 2892-901 (2010)


Article DOI: 10.1021/jm901877j
BindingDB Entry DOI: 10.7270/Q2T43T7N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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/a 0.200n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR by HTRF assay


J Med Chem 53: 2892-901 (2010)


Article DOI: 10.1021/jm901877j
BindingDB Entry DOI: 10.7270/Q2T43T7N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src


(Gallus gallus (Chicken))
BDBM50322535
PNG
(3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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n/an/a 0.900n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) prein...


J Med Chem 56: 5757-72 (2014)


Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM153732
PNG
(K252a)
Show SMILES [H]C12C[C@@](O)(C(=O)OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |TLB:13:12:11:3.2,19:35:11:3.2,THB:4:3:11:12.33.35.34,32:33:11:3.2,26:34:11:3.2|
Show InChI InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18?,26-,27+/m0/s1
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n/an/a<1n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
IC50 determinations for TBK1 were performed with the KinEASE-STK assay from Cisbio according to the manufacturer's instructions. A biotinylated s...


ACS Chem Biol 10: 289-98 (2015)


Article DOI: 10.1021/cb500908d
BindingDB Entry DOI: 10.7270/Q2WH2NRB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
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/a<1n/an/an/an/an/an/a



TU Dortmund University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-...


J Med Chem 58: 6844-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01082
BindingDB Entry DOI: 10.7270/Q2WM1G59
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src


(Gallus gallus (Chicken))
BDBM50437150
PNG
(CHEMBL2403820)
Show SMILES CN1CCN(CCC(=O)Nc2ccc3ncnc(Nc4ccc(NC(=O)Nc5cc(nn5-c5cccc(N)c5)C(C)(C)C)cc4)c3c2)CC1
Show InChI InChI=1S/C36H43N11O2/c1-36(2,3)31-22-32(47(44-31)28-7-5-6-24(37)20-28)43-35(49)42-26-10-8-25(9-11-26)41-34-29-21-27(12-13-30(29)38-23-39-34)40-33(48)14-15-46-18-16-45(4)17-19-46/h5-13,20-23H,14-19,37H2,1-4H3,(H,40,48)(H,38,39,41)(H2,42,43,49)
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n/an/a 1.10n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) prein...


J Med Chem 56: 5757-72 (2014)


Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src


(Gallus gallus (Chicken))
BDBM92348
PNG
(1,4-Hybrid, 6)
Show SMILES CN(C)CCCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(nn4-c4cccc(N)c4)C(C)(C)C)cc3)c2c1
Show InChI InChI=1S/C34H40N10O2/c1-34(2,3)29-20-30(44(42-29)26-9-6-8-22(35)18-26)41-33(46)40-24-13-11-23(12-14-24)39-32-27-19-25(15-16-28(27)36-21-37-32)38-31(45)10-7-17-43(4)5/h6,8-9,11-16,18-21H,7,10,17,35H2,1-5H3,(H,38,45)(H,36,37,39)(H2,40,41,46)
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n/an/a 1.10n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) prein...


J Med Chem 56: 5757-72 (2014)


Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src


(Gallus gallus (Chicken))
BDBM92347
PNG
(1,4-Hybrid, 5)
Show SMILES CCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(nn4-c4cccc(N)c4)C(C)(C)C)cc3)c2c1
Show InChI InChI=1S/C31H33N9O2/c1-5-28(41)35-22-13-14-25-24(16-22)29(34-18-33-25)36-20-9-11-21(12-10-20)37-30(42)38-27-17-26(31(2,3)4)39-40(27)23-8-6-7-19(32)15-23/h6-18H,5,32H2,1-4H3,(H,35,41)(H,33,34,36)(H2,37,38,42)
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n/an/a 1.20n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) prein...


J Med Chem 56: 5757-72 (2014)


Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50314991
PNG
(CHEMBL1089524 | N-(4-(3-Bromophenylamino)quinolin-...)
Show SMILES CN(C)CCCC(=O)Nc1ccc2nccc(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C21H23BrN4O/c1-26(2)12-4-7-21(27)25-17-8-9-19-18(14-17)20(10-11-23-19)24-16-6-3-5-15(22)13-16/h3,5-6,8-11,13-14H,4,7,12H2,1-2H3,(H,23,24)(H,25,27)
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n/an/a 1.70n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR by HTRF assay


J Med Chem 53: 2892-901 (2010)


Article DOI: 10.1021/jm901877j
BindingDB Entry DOI: 10.7270/Q2T43T7N
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM149404
PNG
(AVL-301 | CHEMBL3545308 | CNX-419 | CO-1686 | Roci...)
Show SMILES COc1cc(ccc1Nc1ncc(c(Nc2cccc(NC(=O)C=C)c2)n1)C(F)(F)F)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)
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n/an/a 2n/an/an/an/an/an/a



TU Dortmund University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-...


J Med Chem 58: 6844-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01082
BindingDB Entry DOI: 10.7270/Q2WM1G59
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50111480
PNG
(CHEMBL3604943)
Show SMILES COc1cc(N2CCN(C)CC2)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H31N7O2/c1-5-27(36)30-22-16-23(26(37-4)17-25(22)35-14-12-33(2)13-15-35)32-28-29-11-10-21(31-28)20-18-34(3)24-9-7-6-8-19(20)24/h5-11,16-18H,1,12-15H2,2-4H3,(H,30,36)(H,29,31,32)
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n/an/a 2n/an/an/an/an/an/a



TU Dortmund University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-...


J Med Chem 58: 6844-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01082
BindingDB Entry DOI: 10.7270/Q2WM1G59
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50322535
PNG
(3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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n/an/a 2.90n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) pr...


J Med Chem 56: 5757-72 (2014)


Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM153755
PNG
(ROCHE screening, 77)
Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(c(N3CC[C@H](O)C3)c12)[N+]([O-])=O |r|
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n/an/a 3n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
IC50 determinations for TBK1 were performed with the KinEASE-STK assay from Cisbio according to the manufacturer's instructions. A biotinylated s...


ACS Chem Biol 10: 289-98 (2015)


Article DOI: 10.1021/cb500908d
BindingDB Entry DOI: 10.7270/Q2WH2NRB
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Gallus gallus (Chicken))
BDBM50437149
PNG
(CHEMBL2403821)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc(NC(=O)CCN5CCOCC5)cc34)cc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C35H40N10O3/c1-35(2,3)30-21-31(45(43-30)27-6-4-5-23(36)19-27)42-34(47)41-25-9-7-24(8-10-25)40-33-28-20-26(11-12-29(28)37-22-38-33)39-32(46)13-14-44-15-17-48-18-16-44/h4-12,19-22H,13-18,36H2,1-3H3,(H,39,46)(H,37,38,40)(H2,41,42,47)
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n/an/a 4.70n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) prein...


J Med Chem 56: 5757-72 (2014)


Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50437148
PNG
(CHEMBL2403874)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncnc4ccccc34)c2)n(n1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C28H26N8O3/c1-28(2,3)24-16-25(35(34-24)20-10-7-11-21(15-20)36(38)39)33-27(37)32-19-9-6-8-18(14-19)31-26-22-12-4-5-13-23(22)29-17-30-26/h4-17H,1-3H3,(H,29,30,31)(H2,32,33,37)
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n/an/a 9n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) pr...


J Med Chem 56: 5757-72 (2014)


Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50383274
PNG
(CHEMBL1229592 | US10167264, WZ4002 | US9670213, WZ...)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)
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n/an/a 10n/an/an/an/an/an/a



TU Dortmund University

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) expressed in Sf9 cells pre-incubated for 30 mins before substrate and ATP addition by homogeneous time-...


J Med Chem 58: 6844-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01082
BindingDB Entry DOI: 10.7270/Q2WM1G59
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM10111
PNG
((3Z)-5-fluoro-4-[2-(4-hydroxypiperidin-4-yl)ethyny...)
Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#CC3(O)CCNCC3)c12
Show InChI InChI=1S/C21H20FN3O3/c1-28-18-5-9-24-17(18)12-14-19-13(4-6-21(27)7-10-23-11-8-21)15(22)2-3-16(19)25-20(14)26/h2-3,5,9,12,23-24,27H,7-8,10-11H2,1H3,(H,25,26)/b14-12-
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n/an/a 12n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
IC50 determinations for TBK1 were performed with the KinEASE-STK assay from Cisbio according to the manufacturer's instructions. A biotinylated s...


ACS Chem Biol 10: 289-98 (2015)


Article DOI: 10.1021/cb500908d
BindingDB Entry DOI: 10.7270/Q2WH2NRB
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Gallus gallus (Chicken))
BDBM50437153
PNG
(CHEMBL2403815)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C28H29N9O/c1-28(2,3)24-15-25(37(36-24)21-6-4-5-17(29)13-21)35-27(38)34-20-10-8-19(9-11-20)33-26-22-14-18(30)7-12-23(22)31-16-32-26/h4-16H,29-30H2,1-3H3,(H,31,32,33)(H2,34,35,38)
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n/an/a 12n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) prein...


J Med Chem 56: 5757-72 (2014)


Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Gallus gallus (Chicken))
BDBM31829
PNG
(RL46 | quinazoline-pyrazolourea hybrid compound, 3...)
Show SMILES CCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(nn4-c4cccc(C)c4)C(C)(C)C)cc3)c2c1
Show InChI InChI=1S/C32H34N8O2/c1-6-29(41)35-23-14-15-26-25(17-23)30(34-19-33-26)36-21-10-12-22(13-11-21)37-31(42)38-28-18-27(32(3,4)5)39-40(28)24-9-7-8-20(2)16-24/h7-19H,6H2,1-5H3,(H,35,41)(H,33,34,36)(H2,37,38,42)
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n/an/a 14n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) prein...


J Med Chem 56: 5757-72 (2014)


Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50314992
PNG
(CHEMBL1092382 | N-(4-(3-Bromophenylamino)quinolin-...)
Show SMILES CCC(=O)Nc1ccc2nccc(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C18H16BrN3O/c1-2-18(23)22-14-6-7-16-15(11-14)17(8-9-20-16)21-13-5-3-4-12(19)10-13/h3-11H,2H2,1H3,(H,20,21)(H,22,23)
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n/an/a 16n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR by HTRF assay


J Med Chem 53: 2892-901 (2010)


Article DOI: 10.1021/jm901877j
BindingDB Entry DOI: 10.7270/Q2T43T7N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50111473
PNG
(CHEMBL3604937)
Show SMILES CN1CCN(CC1)c1cc(Nc2n[nH]c3ccccc23)nc(Oc2cccc(NC(=O)C=C)c2)n1
Show InChI InChI=1S/C25H26N8O2/c1-3-23(34)26-17-7-6-8-18(15-17)35-25-28-21(16-22(29-25)33-13-11-32(2)12-14-33)27-24-19-9-4-5-10-20(19)30-31-24/h3-10,15-16H,1,11-14H2,2H3,(H,26,34)(H2,27,28,29,30,31)
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n/an/a 17n/an/an/an/an/an/a



TU Dortmund University

Curated by ChEMBL


Assay Description
Inhibition of cSrc T338M/S345C mutant (unknown origin) pre-incubated for 30 mins before substrate and ATP addition by HTRF assay


J Med Chem 58: 6844-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01082
BindingDB Entry DOI: 10.7270/Q2WM1G59
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50314989
PNG
(CHEMBL1092250 | N-(3-Ethynylphenyl)-6,7-dimethoxyq...)
Show SMILES COc1cc2nccc(Nc3cccc(c3)C#C)c2cc1OC
Show InChI InChI=1S/C19H16N2O2/c1-4-13-6-5-7-14(10-13)21-16-8-9-20-17-12-19(23-3)18(22-2)11-15(16)17/h1,5-12H,2-3H3,(H,20,21)
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n/an/a 19n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR by HTRF assay


J Med Chem 53: 2892-901 (2010)


Article DOI: 10.1021/jm901877j
BindingDB Entry DOI: 10.7270/Q2T43T7N
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/a 20n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) pr...


J Med Chem 56: 5757-72 (2014)


Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src


(Gallus gallus (Chicken))
BDBM50437154
PNG
(CHEMBL2403814)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(n1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C28H26N8O3/c1-28(2,3)24-16-25(35(34-24)20-7-6-8-21(15-20)36(38)39)33-27(37)32-19-13-11-18(12-14-19)31-26-22-9-4-5-10-23(22)29-17-30-26/h4-17H,1-3H3,(H,29,30,31)(H2,32,33,37)
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n/an/a 20n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) prein...


J Med Chem 56: 5757-72 (2014)


Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50437147
PNG
(CHEMBL2403875)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncnc4ccccc34)c2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C28H28N8O/c1-28(2,3)24-16-25(36(35-24)21-11-6-8-18(29)14-21)34-27(37)33-20-10-7-9-19(15-20)32-26-22-12-4-5-13-23(22)30-17-31-26/h4-17H,29H2,1-3H3,(H,30,31,32)(H2,33,34,37)
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n/an/a 23n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) pr...


J Med Chem 56: 5757-72 (2014)


Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM153745
PNG
(ROCHE screening, 59)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cn(CCCN\C(N)=N\[N+]([O-])=O)c3ccccc23)c2ccccc12 |t:4|
Show InChI InChI=1S/C25H23N7O4/c1-30-13-17(15-7-2-4-9-19(15)30)21-22(24(34)28-23(21)33)18-14-31(20-10-5-3-8-16(18)20)12-6-11-27-25(26)29-32(35)36/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27,29)(H,28,33,34)
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n/an/a 26n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
IC50 determinations for TBK1 were performed with the KinEASE-STK assay from Cisbio according to the manufacturer's instructions. A biotinylated s...


ACS Chem Biol 10: 289-98 (2015)


Article DOI: 10.1021/cb500908d
BindingDB Entry DOI: 10.7270/Q2WH2NRB
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50111472
PNG
(CHEMBL3604921)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Oc2cccc(NC(=O)C=C)c2)n1
Show InChI InChI=1S/C22H26N8O2/c1-4-21(31)23-16-6-5-7-17(13-16)32-22-25-18(24-19-12-15(2)27-28-19)14-20(26-22)30-10-8-29(3)9-11-30/h4-7,12-14H,1,8-11H2,2-3H3,(H,23,31)(H2,24,25,26,27,28)
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n/an/a 28n/an/an/an/an/an/a



TU Dortmund University

Curated by ChEMBL


Assay Description
Inhibition of cSrc T338M/S345C mutant (unknown origin) pre-incubated for 30 mins before substrate and ATP addition by HTRF assay


J Med Chem 58: 6844-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01082
BindingDB Entry DOI: 10.7270/Q2WM1G59
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50314990
PNG
(CHEMBL1089203 | N-(3-Ethynylphenyl)-6,7-bis(2-meth...)
Show SMILES COCCOc1cc2nccc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C23H24N2O4/c1-4-17-6-5-7-18(14-17)25-20-8-9-24-21-16-23(29-13-11-27-3)22(15-19(20)21)28-12-10-26-2/h1,5-9,14-16H,10-13H2,2-3H3,(H,24,25)
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n/an/a 30n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR by HTRF assay


J Med Chem 53: 2892-901 (2010)


Article DOI: 10.1021/jm901877j
BindingDB Entry DOI: 10.7270/Q2T43T7N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Gallus gallus (Chicken))
BDBM50437155
PNG
(CHEMBL2403813)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc(cc34)[N+]([O-])=O)cc2)n(n1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C28H25N9O5/c1-28(2,3)24-15-25(35(34-24)19-5-4-6-20(13-19)36(39)40)33-27(38)32-18-9-7-17(8-10-18)31-26-22-14-21(37(41)42)11-12-23(22)29-16-30-26/h4-16H,1-3H3,(H,29,30,31)(H2,32,33,38)
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n/an/a 34n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) prein...


J Med Chem 56: 5757-72 (2014)


Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Gallus gallus (Chicken))
BDBM50437152
PNG
(CHEMBL2403816)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C28H28N8O/c1-28(2,3)24-16-25(36(35-24)21-8-6-7-18(29)15-21)34-27(37)33-20-13-11-19(12-14-20)32-26-22-9-4-5-10-23(22)30-17-31-26/h4-17H,29H2,1-3H3,(H,30,31,32)(H2,33,34,37)
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n/an/a 38n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) prein...


J Med Chem 56: 5757-72 (2014)


Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src


(Gallus gallus (Chicken))
BDBM50437148
PNG
(CHEMBL2403874)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncnc4ccccc34)c2)n(n1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C28H26N8O3/c1-28(2,3)24-16-25(35(34-24)20-10-7-11-21(15-20)36(38)39)33-27(37)32-19-9-6-8-18(14-19)31-26-22-12-4-5-13-23(22)29-17-30-26/h4-17H,1-3H3,(H,29,30,31)(H2,32,33,37)
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n/an/a 39n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) prein...


J Med Chem 56: 5757-72 (2014)


Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50437152
PNG
(CHEMBL2403816)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C28H28N8O/c1-28(2,3)24-16-25(36(35-24)21-8-6-7-18(29)15-21)34-27(37)33-20-13-11-19(12-14-20)32-26-22-9-4-5-10-23(22)30-17-31-26/h4-17H,29H2,1-3H3,(H,30,31,32)(H2,33,34,37)
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n/an/a 40n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) pr...


J Med Chem 56: 5757-72 (2014)


Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50437154
PNG
(CHEMBL2403814)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(n1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C28H26N8O3/c1-28(2,3)24-16-25(35(34-24)20-7-6-8-21(15-20)36(38)39)33-27(37)32-19-13-11-18(12-14-19)31-26-22-9-4-5-10-23(22)29-17-30-26/h4-17H,1-3H3,(H,29,30,31)(H2,32,33,37)
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n/an/a 42n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) pr...


J Med Chem 56: 5757-72 (2014)


Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50111470
PNG
(CHEMBL1232944)
Show SMILES C=CC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C20H16N6O/c1-2-18(27)22-14-8-9-15-16(12-14)23-19(13-6-4-3-5-7-13)25-20(15)24-17-10-11-21-26-17/h2-12H,1H2,(H,22,27)(H2,21,23,24,25,26)
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n/an/a 43n/an/an/an/an/an/a



TU Dortmund University

Curated by ChEMBL


Assay Description
Inhibition of cSrc T338M/S345C mutant (unknown origin) pre-incubated for 30 mins before substrate and ATP addition by HTRF assay


J Med Chem 58: 6844-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01082
BindingDB Entry DOI: 10.7270/Q2WM1G59
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM153753
PNG
(ROCHE screening, 74)
Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#C[C@H](O)[C@H](N)[C@H](C)O)c12 |r|
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n/an/a 44n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
IC50 determinations for TBK1 were performed with the KinEASE-STK assay from Cisbio according to the manufacturer's instructions. A biotinylated s...


ACS Chem Biol 10: 289-98 (2015)


Article DOI: 10.1021/cb500908d
BindingDB Entry DOI: 10.7270/Q2WH2NRB
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50111471
PNG
(CHEMBL3604910)
Show SMILES CCC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C20H18N6O/c1-2-18(27)22-14-8-9-15-16(12-14)23-19(13-6-4-3-5-7-13)25-20(15)24-17-10-11-21-26-17/h3-12H,2H2,1H3,(H,22,27)(H2,21,23,24,25,26)
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n/an/a 48n/an/an/an/an/an/a



TU Dortmund University

Curated by ChEMBL


Assay Description
Inhibition of cSrc T338M/S345C mutant (unknown origin) pre-incubated for 30 mins before substrate and ATP addition by HTRF assay


J Med Chem 58: 6844-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01082
BindingDB Entry DOI: 10.7270/Q2WM1G59
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM10095
PNG
((3Z)-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methyli...)
Show SMILES CNCC#Cc1c2\C(=C\c3[nH]ccc3OC)C(=O)Nc2ccc1F
Show InChI InChI=1S/C18H16FN3O2/c1-20-8-3-4-11-13(19)5-6-14-17(11)12(18(23)22-14)10-15-16(24-2)7-9-21-15/h5-7,9-10,20-21H,8H2,1-2H3,(H,22,23)/b12-10-
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n/an/a 52n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
IC50 determinations for TBK1 were performed with the KinEASE-STK assay from Cisbio according to the manufacturer's instructions. A biotinylated s...


ACS Chem Biol 10: 289-98 (2015)


Article DOI: 10.1021/cb500908d
BindingDB Entry DOI: 10.7270/Q2WH2NRB
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50111471
PNG
(CHEMBL3604910)
Show SMILES CCC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C20H18N6O/c1-2-18(27)22-14-8-9-15-16(12-14)23-19(13-6-4-3-5-7-13)25-20(15)24-17-10-11-21-26-17/h3-12H,2H2,1H3,(H,22,27)(H2,21,23,24,25,26)
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n/an/a 60n/an/an/an/an/an/a



TU Dortmund University

Curated by ChEMBL


Assay Description
Inhibition of cSrc T338M mutant (unknown origin) pre-incubated for 30 mins before substrate and ATP addition by HTRF assay


J Med Chem 58: 6844-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01082
BindingDB Entry DOI: 10.7270/Q2WM1G59
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM153718
PNG
(N-(5-Methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Oc2ccc(cc2)[N+]([O-])=O)n1
Show InChI InChI=1S/C19H22N8O3/c1-13-11-17(24-23-13)20-16-12-18(26-9-7-25(2)8-10-26)22-19(21-16)30-15-5-3-14(4-6-15)27(28)29/h3-6,11-12H,7-10H2,1-2H3,(H2,20,21,22,23,24)
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n/an/a 60n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
IC50 determinations for TBK1 were performed with the KinEASE-STK assay from Cisbio according to the manufacturer's instructions. A biotinylated s...


ACS Chem Biol 10: 289-98 (2015)


Article DOI: 10.1021/cb500908d
BindingDB Entry DOI: 10.7270/Q2WH2NRB
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM153731
PNG
((3Z)-4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl...)
Show SMILES CN1CCN(CC1)c1ccc2N\C(Nc2c1)=C1\C(=O)N=c2cccc(F)c2=C1N |c:30,t:22|
Show InChI InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11,24-25H,7-10,23H2,1H3/b20-18-
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n/an/a 60n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
IC50 determinations for TBK1 were performed with the KinEASE-STK assay from Cisbio according to the manufacturer's instructions. A biotinylated s...


ACS Chem Biol 10: 289-98 (2015)


Article DOI: 10.1021/cb500908d
BindingDB Entry DOI: 10.7270/Q2WH2NRB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50437150
PNG
(CHEMBL2403820)
Show SMILES CN1CCN(CCC(=O)Nc2ccc3ncnc(Nc4ccc(NC(=O)Nc5cc(nn5-c5cccc(N)c5)C(C)(C)C)cc4)c3c2)CC1
Show InChI InChI=1S/C36H43N11O2/c1-36(2,3)31-22-32(47(44-31)28-7-5-6-24(37)20-28)43-35(49)42-26-10-8-25(9-11-26)41-34-29-21-27(12-13-30(29)38-23-39-34)40-33(48)14-15-46-18-16-45(4)17-19-46/h5-13,20-23H,14-19,37H2,1-4H3,(H,40,48)(H,38,39,41)(H2,42,43,49)
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n/an/a 61n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) pr...


J Med Chem 56: 5757-72 (2014)


Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50111470
PNG
(CHEMBL1232944)
Show SMILES C=CC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C20H16N6O/c1-2-18(27)22-14-8-9-15-16(12-14)23-19(13-6-4-3-5-7-13)25-20(15)24-17-10-11-21-26-17/h2-12H,1H2,(H,22,27)(H2,21,23,24,25,26)
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n/an/a 65n/an/an/an/an/an/a



TU Dortmund University

Curated by ChEMBL


Assay Description
Inhibition of cSrc T338M mutant (unknown origin) pre-incubated for 30 mins before substrate and ATP addition by HTRF assay


J Med Chem 58: 6844-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01082
BindingDB Entry DOI: 10.7270/Q2WM1G59
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM153736
PNG
(GSK screening, 33)
Show SMILES CC(C)COC(=O)c1ccc2NC(=O)\C(=C/Nc3ccc(cc3)S(N)(=O)=O)c2c1
Show InChI InChI=1S/C20H21N3O5S/c1-12(2)11-28-20(25)13-3-8-18-16(9-13)17(19(24)23-18)10-22-14-4-6-15(7-5-14)29(21,26)27/h3-10,12,22H,11H2,1-2H3,(H,23,24)(H2,21,26,27)/b17-10-
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n/an/a 70n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
IC50 determinations for TBK1 were performed with the KinEASE-STK assay from Cisbio according to the manufacturer's instructions. A biotinylated s...


ACS Chem Biol 10: 289-98 (2015)


Article DOI: 10.1021/cb500908d
BindingDB Entry DOI: 10.7270/Q2WH2NRB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50437153
PNG
(CHEMBL2403815)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)n(n1)-c1cccc(N)c1
Show InChI InChI=1S/C28H29N9O/c1-28(2,3)24-15-25(37(36-24)21-6-4-5-17(29)13-21)35-27(38)34-20-10-8-19(9-11-20)33-26-22-14-18(30)7-12-23(22)31-16-32-26/h4-16H,29-30H2,1-3H3,(H,31,32,33)(H2,34,35,38)
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n/an/a 73n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) pr...


J Med Chem 56: 5757-72 (2014)


Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Gallus gallus (Chicken))
BDBM25118
PNG
((3Z)-4-amino-5-fluoro-3-[5-(4-methylpiperazino)-1,...)
Show SMILES CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1c(N)c2c(F)cccc2[nH]c1=O
Show InChI InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)
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n/an/a 81n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) prein...


J Med Chem 56: 5757-72 (2014)


Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM92347
PNG
(1,4-Hybrid, 5)
Show SMILES CCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(nn4-c4cccc(N)c4)C(C)(C)C)cc3)c2c1
Show InChI InChI=1S/C31H33N9O2/c1-5-28(41)35-22-13-14-25-24(16-22)29(34-18-33-25)36-20-9-11-21(12-10-20)37-30(42)38-27-17-26(31(2,3)4)39-40(27)23-8-6-7-19(32)15-23/h6-18H,5,32H2,1-4H3,(H,35,41)(H,33,34,36)(H2,37,38,42)
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n/an/a 112n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) pr...


J Med Chem 56: 5757-72 (2014)


Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM92348
PNG
(1,4-Hybrid, 6)
Show SMILES CN(C)CCCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(nn4-c4cccc(N)c4)C(C)(C)C)cc3)c2c1
Show InChI InChI=1S/C34H40N10O2/c1-34(2,3)29-20-30(44(42-29)26-9-6-8-22(35)18-26)41-33(46)40-24-13-11-23(12-14-24)39-32-27-19-25(15-16-28(27)36-21-37-32)38-31(45)10-7-17-43(4)5/h6,8-9,11-16,18-21H,7,10,17,35H2,1-5H3,(H,38,45)(H,36,37,39)(H2,40,41,46)
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n/an/a 124n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) pr...


J Med Chem 56: 5757-72 (2014)


Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50316192
PNG
(4-(2-(4-amino-1,2,5-oxadiazol-3-yl)-6-((R)-2-amino...)
Show SMILES CCn1c(nc2c(nc(O[C@@H](CN)c3ccccc3)cc12)C#CC(C)(C)O)-c1nonc1N |r|
Show InChI InChI=1S/C23H25N7O3/c1-4-30-16-12-18(32-17(13-24)14-8-6-5-7-9-14)26-15(10-11-23(2,3)31)19(16)27-22(30)20-21(25)29-33-28-20/h5-9,12,17,31H,4,13,24H2,1-3H3,(H2,25,29)/t17-/m0/s1
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n/an/a 138n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
IC50 determinations for TBK1 were performed with the KinEASE-STK assay from Cisbio according to the manufacturer's instructions. A biotinylated s...


ACS Chem Biol 10: 289-98 (2015)


Article DOI: 10.1021/cb500908d
BindingDB Entry DOI: 10.7270/Q2WH2NRB
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50389967
PNG
(Aminopyrimidine (Scaffold VI) | CHEMBL1614709)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(F)c(N[C@@H]3[C@@H]4C[C@@H](C=C4)[C@@H]3C(N)=O)n2)cc1C |c:24|
Show InChI InChI=1S/C24H30FN7O/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30)/t15-,16+,20+,21-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
IC50 determinations for TBK1 were performed with the KinEASE-STK assay from Cisbio according to the manufacturer's instructions. A biotinylated s...


ACS Chem Biol 10: 289-98 (2015)


Article DOI: 10.1021/cb500908d
BindingDB Entry DOI: 10.7270/Q2WH2NRB
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Gallus gallus (Chicken))
BDBM50437151
PNG
(CHEMBL2403817)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)n(n1)-c1cccc(NC(=O)OCC2c3ccccc3-c3ccccc23)c1
Show InChI InChI=1S/C43H39N9O3/c1-43(2,3)38-23-39(50-41(53)48-28-18-16-27(17-19-28)47-40-35-21-26(44)15-20-37(35)45-25-46-40)52(51-38)30-10-8-9-29(22-30)49-42(54)55-24-36-33-13-6-4-11-31(33)32-12-5-7-14-34(32)36/h4-23,25,36H,24,44H2,1-3H3,(H,49,54)(H,45,46,47)(H2,48,50,53)
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n/an/a 145n/an/an/an/an/an/a



Technical University of Dortmund

Curated by ChEMBL


Assay Description
Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) prein...


J Med Chem 56: 5757-72 (2014)


Article DOI: 10.1021/jm4004076
BindingDB Entry DOI: 10.7270/Q2W37XPH
More data for this
Ligand-Target Pair
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