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Compile Data Set for Download or QSAR

Found 876 hits with Last Name = 'epstein' and Initial = 'lf'   
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 Lck


(Homo sapiens (Human))
BDBM50194684
PNG
(4-methyl-N-(2-methyl-3-4-methyl-N-(2-methyl-3-(2-(...)
Show SMILES CNc1ncc2cc(ccc2n1)-c1cc(ccc1C)C(=O)Nc1cccc(c1C)C(F)(F)F
Show InChI InChI=1S/C25H21F3N4O/c1-14-7-8-17(23(33)31-21-6-4-5-20(15(21)2)25(26,27)28)12-19(14)16-9-10-22-18(11-16)13-30-24(29-3)32-22/h4-13H,1-3H3,(H,31,33)(H,29,30,32)
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n/an/a 0.0100n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Lck by HTRF kinase assay


J Med Chem 49: 5671-86 (2006)


Article DOI: 10.1021/jm0605482
BindingDB Entry DOI: 10.7270/Q29G5MFD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50194688
PNG
(4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-...)
Show SMILES Cc1ccc(cc1-c1ccc2nc(NC3CC3)ncc2c1)C(=O)Nc1cccc(c1C)C(F)(F)F
Show InChI InChI=1S/C27H23F3N4O/c1-15-6-7-18(25(35)33-23-5-3-4-22(16(23)2)27(28,29)30)13-21(15)17-8-11-24-19(12-17)14-31-26(34-24)32-20-9-10-20/h3-8,11-14,20H,9-10H2,1-2H3,(H,33,35)(H,31,32,34)
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n/an/a 0.0700n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Lck by HTRF kinase assay


J Med Chem 49: 5671-86 (2006)


Article DOI: 10.1021/jm0605482
BindingDB Entry DOI: 10.7270/Q29G5MFD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM14949
PNG
(2-aminoquinazoline 5 | 3-(2-aminoquinazolin-6-yl)-...)
Show SMILES Cc1ccc(cc1-c1ccc2nc(N)ncc2c1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C23H17F3N4O/c1-13-5-6-15(21(31)29-18-4-2-3-17(11-18)23(24,25)26)10-19(13)14-7-8-20-16(9-14)12-28-22(27)30-20/h2-12H,1H3,(H,29,31)(H2,27,28,30)
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n/an/a 0.200n/an/an/an/a7.522



Amgen



Assay Description
The assay involves the phosphorylation of a biotinylated substrate and the detection of this phosphorylation after the addition of a streptavidin-all...


J Med Chem 51: 1681-94 (2008)


Article DOI: 10.1021/jm7010996
BindingDB Entry DOI: 10.7270/Q2Q81BCB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM14949
PNG
(2-aminoquinazoline 5 | 3-(2-aminoquinazolin-6-yl)-...)
Show SMILES Cc1ccc(cc1-c1ccc2nc(N)ncc2c1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C23H17F3N4O/c1-13-5-6-15(21(31)29-18-4-2-3-17(11-18)23(24,25)26)10-19(13)14-7-8-20-16(9-14)12-28-22(27)30-20/h2-12H,1H3,(H,29,31)(H2,27,28,30)
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n/an/a 0.200n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Lck by HTRF assay


Bioorg Med Chem Lett 18: 1172-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.123
BindingDB Entry DOI: 10.7270/Q2WD41FK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50165870
PNG
(CHEMBL3797403)
Show SMILES Fc1ccc(NS(=O)(=O)c2cn[nH]c2)c(F)c1Nc1ncccc1-c1ncnc2[nH]cnc12
Show InChI InChI=1S/C19H13F2N9O2S/c20-12-3-4-13(30-33(31,32)10-6-27-28-7-10)14(21)16(12)29-18-11(2-1-5-22-18)15-17-19(25-8-23-15)26-9-24-17/h1-9,30H,(H,22,29)(H,27,28)(H,23,24,25,26)
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n/an/a 0.200n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay


Bioorg Med Chem 24: 2215-34 (2016)


Article DOI: 10.1016/j.bmc.2016.03.055
BindingDB Entry DOI: 10.7270/Q21C1ZS0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50194668
PNG
(4-methyl-3-(2-(2-morpholinoethylamino)quinazolin-6...)
Show SMILES Cc1ccc(cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C29H28F3N5O2/c1-19-5-6-21(27(38)35-24-4-2-3-23(17-24)29(30,31)32)16-25(19)20-7-8-26-22(15-20)18-34-28(36-26)33-9-10-37-11-13-39-14-12-37/h2-8,15-18H,9-14H2,1H3,(H,35,38)(H,33,34,36)
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n/an/a 0.200n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Lck by HTRF kinase assay


J Med Chem 49: 5671-86 (2006)


Article DOI: 10.1021/jm0605482
BindingDB Entry DOI: 10.7270/Q29G5MFD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM14949
PNG
(2-aminoquinazoline 5 | 3-(2-aminoquinazolin-6-yl)-...)
Show SMILES Cc1ccc(cc1-c1ccc2nc(N)ncc2c1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C23H17F3N4O/c1-13-5-6-15(21(31)29-18-4-2-3-17(11-18)23(24,25)26)10-19(13)14-7-8-20-16(9-14)12-28-22(27)30-20/h2-12H,1H3,(H,29,31)(H2,27,28,30)
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n/an/a 0.200n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Lck by HTRF kinase assay


J Med Chem 49: 5671-86 (2006)


Article DOI: 10.1021/jm0605482
BindingDB Entry DOI: 10.7270/Q29G5MFD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM35317
PNG
(4-Methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(...)
Show SMILES CNc1ncc2cc(ccc2n1)-c1cc(ccc1C)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C24H19F3N4O/c1-14-6-7-16(22(32)30-19-5-3-4-18(12-19)24(25,26)27)11-20(14)15-8-9-21-17(10-15)13-29-23(28-2)31-21/h3-13H,1-2H3,(H,30,32)(H,28,29,31)
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n/an/a 0.270n/an/an/an/an/an/a



Amgen



Assay Description
The assay uses purified enzyme interacting with biotinylated peptide substrate. HTRF is based on the proximity of europium cryptate (donor fluorophor...


J Med Chem 52: 6189-92 (2009)


Article DOI: 10.1021/jm901081g
BindingDB Entry DOI: 10.7270/Q2TH8K26
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM26381
PNG
(1-N-[3-fluoro-5-(trifluoromethyl)benzene]-4-methyl...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cc(F)cc(c4)C(F)(F)F)ccc3C)cn2)cc1
Show InChI InChI=1S/C31H29F4N7O2/c1-19-3-4-24(38-28(43)20-13-21(31(33,34)35)15-22(32)14-20)16-27(19)29(44)39-25-17-36-30(37-18-25)40-23-5-7-26(8-6-23)42-11-9-41(2)10-12-42/h3-8,13-18H,9-12H2,1-2H3,(H,38,43)(H,39,44)(H,36,37,40)
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n/an/a 0.300n/an/an/an/a7.522



Amgen



Assay Description
The assay involves the phosphorylation of a biotinylated substrate and the detection of this phosphorylation after the addition of a streptavidin-all...


J Med Chem 51: 1681-94 (2008)


Article DOI: 10.1021/jm7010996
BindingDB Entry DOI: 10.7270/Q2Q81BCB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50194694
PNG
(CHEMBL427233 | N-(2,3-dihydro-1H-inden-4-yl)-4-met...)
Show SMILES CNc1ncc2cc(ccc2n1)-c1cc(ccc1C)C(=O)Nc1cccc2CCCc12
Show InChI InChI=1S/C26H24N4O/c1-16-9-10-19(25(31)29-24-8-4-6-17-5-3-7-21(17)24)14-22(16)18-11-12-23-20(13-18)15-28-26(27-2)30-23/h4,6,8-15H,3,5,7H2,1-2H3,(H,29,31)(H,27,28,30)
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n/an/a 0.300n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Lck by HTRF kinase assay


J Med Chem 49: 5671-86 (2006)


Article DOI: 10.1021/jm0605482
BindingDB Entry DOI: 10.7270/Q29G5MFD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM35317
PNG
(4-Methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(...)
Show SMILES CNc1ncc2cc(ccc2n1)-c1cc(ccc1C)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C24H19F3N4O/c1-14-6-7-16(22(32)30-19-5-3-4-18(12-19)24(25,26)27)11-20(14)15-8-9-21-17(10-15)13-29-23(28-2)31-21/h3-13H,1-2H3,(H,30,32)(H,28,29,31)
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n/an/a 0.300n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Lck by HTRF kinase assay


J Med Chem 49: 5671-86 (2006)


Article DOI: 10.1021/jm0605482
BindingDB Entry DOI: 10.7270/Q29G5MFD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50194691
PNG
(CHEMBL212128 | N-(4-methyl-3-(2-(methylamino)quina...)
Show SMILES CNc1ncc2cc(ccc2n1)-c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
Show InChI InChI=1S/C24H19F3N4O/c1-14-6-8-19(30-22(32)16-4-3-5-18(11-16)24(25,26)27)12-20(14)15-7-9-21-17(10-15)13-29-23(28-2)31-21/h3-13H,1-2H3,(H,30,32)(H,28,29,31)
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n/an/a 0.300n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Lck by HTRF kinase assay


J Med Chem 49: 5671-86 (2006)


Article DOI: 10.1021/jm0605482
BindingDB Entry DOI: 10.7270/Q29G5MFD
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50428286
PNG
(DABRAFENIB | GSK2118436A)
Show SMILES CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
Show InChI InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
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n/an/a 0.400n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay


Bioorg Med Chem 24: 2215-34 (2016)


Article DOI: 10.1016/j.bmc.2016.03.055
BindingDB Entry DOI: 10.7270/Q21C1ZS0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM26367
PNG
(Aminoquinazoline amide, 35 | N-[3-(2-aminoquinazol...)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1-c1ccc2nc(N)ncc2c1
Show InChI InChI=1S/C23H17F3N4O/c1-13-5-7-18(29-21(31)15-3-2-4-17(10-15)23(24,25)26)11-19(13)14-6-8-20-16(9-14)12-28-22(27)30-20/h2-12H,1H3,(H,29,31)(H2,27,28,30)
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n/an/a 0.400n/an/an/an/a7.522



Amgen



Assay Description
The assay involves the phosphorylation of a biotinylated substrate and the detection of this phosphorylation after the addition of a streptavidin-all...


J Med Chem 51: 1681-94 (2008)


Article DOI: 10.1021/jm7010996
BindingDB Entry DOI: 10.7270/Q2Q81BCB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50194670
PNG
(3-(2-aminoquinazolin-6-yl)-4-chloro-N-(3-(trifluor...)
Show SMILES Nc1ncc2cc(ccc2n1)-c1cc(ccc1Cl)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C22H14ClF3N4O/c23-18-6-4-13(20(31)29-16-3-1-2-15(10-16)22(24,25)26)9-17(18)12-5-7-19-14(8-12)11-28-21(27)30-19/h1-11H,(H,29,31)(H2,27,28,30)
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n/an/a 0.400n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Lck by HTRF kinase assay


J Med Chem 49: 5671-86 (2006)


Article DOI: 10.1021/jm0605482
BindingDB Entry DOI: 10.7270/Q29G5MFD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50194678
PNG
(4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-...)
Show SMILES Cc1ccc(cc1-c1ccc2nc(NCCCN3CCOCC3)ncc2c1)C(=O)Nc1cccc(c1C)C(F)(F)F
Show InChI InChI=1S/C31H32F3N5O2/c1-20-7-8-23(29(40)37-27-6-3-5-26(21(27)2)31(32,33)34)18-25(20)22-9-10-28-24(17-22)19-36-30(38-28)35-11-4-12-39-13-15-41-16-14-39/h3,5-10,17-19H,4,11-16H2,1-2H3,(H,37,40)(H,35,36,38)
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n/an/a 0.400n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Lck by HTRF kinase assay


J Med Chem 49: 5671-86 (2006)


Article DOI: 10.1021/jm0605482
BindingDB Entry DOI: 10.7270/Q29G5MFD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50194686
PNG
(1-(2-(4-methyl-3-(2-(methylamino)quinazolin-6-yl)b...)
Show SMILES CNc1ncc2cc(ccc2n1)-c1cc(ccc1C)C(=O)Nc1cc(ccc1NC(=O)NCCN1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C31H32F3N7O3/c1-19-3-4-21(16-24(19)20-5-7-25-22(15-20)18-37-29(35-2)39-25)28(42)38-27-17-23(31(32,33)34)6-8-26(27)40-30(43)36-9-10-41-11-13-44-14-12-41/h3-8,15-18H,9-14H2,1-2H3,(H,38,42)(H,35,37,39)(H2,36,40,43)
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n/an/a 0.400n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Lck by HTRF kinase assay


J Med Chem 49: 5671-86 (2006)


Article DOI: 10.1021/jm0605482
BindingDB Entry DOI: 10.7270/Q29G5MFD
More data for this
Ligand-Target Pair
B-RAF V600E


(Homo sapiens (Human))
BDBM14971
PNG
(4-Methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N...)
Show SMILES Cc1ccc(cc1Nc1ncccc1-c1ccncn1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C24H18F3N5O/c1-15-7-8-16(23(33)31-18-5-2-4-17(13-18)24(25,26)27)12-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33)
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n/an/a 0.460n/a 15n/an/a7.023



Amgen



Assay Description
The in vitro kinase activities of wild type or mutants were determined by measuring phosphorylation of biotinylated-MEK protein using Perkin-Elmer s ...


J Med Chem 52: 6189-92 (2009)


Article DOI: 10.1021/jm901081g
BindingDB Entry DOI: 10.7270/Q2TH8K26
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM197676
PNG
(US9216981, 4)
Show SMILES Fc1ccc(NS(=O)(=O)c2cccs2)c(F)c1Nc1ncccc1-c1ncnc2[nH]cnc12
Show InChI InChI=1S/C20H13F2N7O2S2/c21-12-5-6-13(29-33(30,31)14-4-2-8-32-14)15(22)17(12)28-19-11(3-1-7-23-19)16-18-20(26-9-24-16)27-10-25-18/h1-10,29H,(H,23,28)(H,24,25,26,27)
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n/an/a 0.5n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation using MEK1-Avitag as substrate after 1 hr by HTRF assay


Bioorg Med Chem 24: 2215-34 (2016)


Article DOI: 10.1016/j.bmc.2016.03.055
BindingDB Entry DOI: 10.7270/Q21C1ZS0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM26366
PNG
(4-methyl-3-N-(2-{[4-(4-methylpiperazin-1-yl)phenyl...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(NC(=O)c3cc(ccc3C)C(=O)Nc3cccc(c3)C(F)(F)F)cn2)cc1
Show InChI InChI=1S/C31H30F3N7O2/c1-20-6-7-21(28(42)37-24-5-3-4-22(17-24)31(32,33)34)16-27(20)29(43)38-25-18-35-30(36-19-25)39-23-8-10-26(11-9-23)41-14-12-40(2)13-15-41/h3-11,16-19H,12-15H2,1-2H3,(H,37,42)(H,38,43)(H,35,36,39)
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n/an/a 0.5n/an/an/an/a7.522



Amgen



Assay Description
The assay involves the phosphorylation of a biotinylated substrate and the detection of this phosphorylation after the addition of a streptavidin-all...


J Med Chem 51: 1681-94 (2008)


Article DOI: 10.1021/jm7010996
BindingDB Entry DOI: 10.7270/Q2Q81BCB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50194690
PNG
(2-fluoro-4-methyl-5-(2-(methylamino)quinazolin-6-y...)
Show SMILES CNc1ncc2cc(ccc2n1)-c1cc(C(=O)Nc2cccc(c2)C(F)(F)F)c(F)cc1C
Show InChI InChI=1S/C24H18F4N4O/c1-13-8-20(25)19(22(33)31-17-5-3-4-16(10-17)24(26,27)28)11-18(13)14-6-7-21-15(9-14)12-30-23(29-2)32-21/h3-12H,1-2H3,(H,31,33)(H,29,30,32)
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Lck by HTRF kinase assay


J Med Chem 49: 5671-86 (2006)


Article DOI: 10.1021/jm0605482
BindingDB Entry DOI: 10.7270/Q29G5MFD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50194671
PNG
(4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(2-(...)
Show SMILES CNc1ncc2cc(ccc2n1)-c1cc(ccc1C)C(=O)Nc1cc(ccc1OC1CCN(C)CC1)C(F)(F)F
Show InChI InChI=1S/C30H30F3N5O2/c1-18-4-5-20(15-24(18)19-6-8-25-21(14-19)17-35-29(34-2)37-25)28(39)36-26-16-22(30(31,32)33)7-9-27(26)40-23-10-12-38(3)13-11-23/h4-9,14-17,23H,10-13H2,1-3H3,(H,36,39)(H,34,35,37)
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n/an/a 0.5n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Lck by HTRF kinase assay


J Med Chem 49: 5671-86 (2006)


Article DOI: 10.1021/jm0605482
BindingDB Entry DOI: 10.7270/Q29G5MFD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50194681
PNG
(CHEMBL215019 | N-(4-chloro-3-(trifluoromethyl)phen...)
Show SMILES CNc1ncc2cc(ccc2n1)-c1cc(ccc1C)C(=O)Nc1ccc(Cl)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H18ClF3N4O/c1-13-3-4-15(22(33)31-17-6-7-20(25)19(11-17)24(26,27)28)10-18(13)14-5-8-21-16(9-14)12-30-23(29-2)32-21/h3-12H,1-2H3,(H,31,33)(H,29,30,32)
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Lck by HTRF kinase assay


J Med Chem 49: 5671-86 (2006)


Article DOI: 10.1021/jm0605482
BindingDB Entry DOI: 10.7270/Q29G5MFD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50194683
PNG
(CHEMBL212953 | N-(2-(2-(diethylamino)acetamido)-5-...)
Show SMILES CCN(CC)CC(=O)Nc1ccc(cc1NC(=O)c1ccc(C)c(c1)-c1ccc2nc(NC)ncc2c1)C(F)(F)F
Show InChI InChI=1S/C30H31F3N6O2/c1-5-39(6-2)17-27(40)36-25-12-10-22(30(31,32)33)15-26(25)37-28(41)20-8-7-18(3)23(14-20)19-9-11-24-21(13-19)16-35-29(34-4)38-24/h7-16H,5-6,17H2,1-4H3,(H,36,40)(H,37,41)(H,34,35,38)
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Lck by HTRF kinase assay


J Med Chem 49: 5671-86 (2006)


Article DOI: 10.1021/jm0605482
BindingDB Entry DOI: 10.7270/Q29G5MFD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50372706
PNG
(CHEMBL257858)
Show SMILES COc1nc(Nc2ccc(cc2)N2CCN(C)CC2)ncc1C(=O)Nc1cc(ccc1C)C(=O)Nc1cccc(c1F)C(F)(F)F
Show InChI InChI=1S/C32H31F4N7O3/c1-19-7-8-20(28(44)39-25-6-4-5-24(27(25)33)32(34,35)36)17-26(19)40-29(45)23-18-37-31(41-30(23)46-3)38-21-9-11-22(12-10-21)43-15-13-42(2)14-16-43/h4-12,17-18H,13-16H2,1-3H3,(H,39,44)(H,40,45)(H,37,38,41)
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n/an/a 0.600n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Lck by HTRF assay


Bioorg Med Chem Lett 18: 1172-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.123
BindingDB Entry DOI: 10.7270/Q2WD41FK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50194675
PNG
(4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-...)
Show SMILES CN1CCC(CC1)Nc1ncc2cc(ccc2n1)-c1cc(ccc1C)C(=O)Nc1cccc(c1C)C(F)(F)F
Show InChI InChI=1S/C30H30F3N5O/c1-18-7-8-21(28(39)36-26-6-4-5-25(19(26)2)30(31,32)33)16-24(18)20-9-10-27-22(15-20)17-34-29(37-27)35-23-11-13-38(3)14-12-23/h4-10,15-17,23H,11-14H2,1-3H3,(H,36,39)(H,34,35,37)
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n/an/a 0.600n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Lck by HTRF kinase assay


J Med Chem 49: 5671-86 (2006)


Article DOI: 10.1021/jm0605482
BindingDB Entry DOI: 10.7270/Q29G5MFD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM26369
PNG
(4-methyl-3-N-(2-{[4-(4-methylpiperazin-1-yl)phenyl...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C)cn2)cc1
Show InChI InChI=1S/C31H30F3N7O2/c1-20-6-7-24(37-28(42)21-4-3-5-22(16-21)31(32,33)34)17-27(20)29(43)38-25-18-35-30(36-19-25)39-23-8-10-26(11-9-23)41-14-12-40(2)13-15-41/h3-11,16-19H,12-15H2,1-2H3,(H,37,42)(H,38,43)(H,35,36,39)
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n/an/a 0.600n/an/an/an/a7.522



Amgen



Assay Description
The assay involves the phosphorylation of a biotinylated substrate and the detection of this phosphorylation after the addition of a streptavidin-all...


J Med Chem 51: 1681-94 (2008)


Article DOI: 10.1021/jm7010996
BindingDB Entry DOI: 10.7270/Q2Q81BCB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM26372
PNG
(2-methyl-N-(2-{[4-(4-methylpiperazin-1-yl)phenyl]a...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(NC(=O)c3cc(NC(=O)Nc4cccc(c4)C(F)(F)F)ccc3C)cn2)cc1
Show InChI InChI=1S/C31H31F3N8O2/c1-20-6-7-24(40-30(44)39-23-5-3-4-21(16-23)31(32,33)34)17-27(20)28(43)37-25-18-35-29(36-19-25)38-22-8-10-26(11-9-22)42-14-12-41(2)13-15-42/h3-11,16-19H,12-15H2,1-2H3,(H,37,43)(H,35,36,38)(H2,39,40,44)
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n/an/a 0.600n/an/an/an/a7.522



Amgen



Assay Description
The assay involves the phosphorylation of a biotinylated substrate and the detection of this phosphorylation after the addition of a streptavidin-all...


J Med Chem 51: 1681-94 (2008)


Article DOI: 10.1021/jm7010996
BindingDB Entry DOI: 10.7270/Q2Q81BCB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM17744
PNG
(2,6-dimethylphenyl N-[2-({3,5-dimethoxy-4-[3-(4-me...)
Show SMILES COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
Show InChI InChI=1S/C37H46N6O7/c1-25-10-8-11-26(2)34(25)50-37(44)43(29-13-12-28(45-4)24-30(29)46-5)33-14-15-38-36(40-33)39-27-22-31(47-6)35(32(23-27)48-7)49-21-9-16-42-19-17-41(3)18-20-42/h8,10-15,22-24H,9,16-21H2,1-7H3,(H,38,39,40)
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Amgen



Assay Description
The assay involves the phosphorylation of a biotinylated substrate and the detection of this phosphorylation after the addition of a streptavidin-all...


J Med Chem 49: 4981-91 (2006)


Article DOI: 10.1021/jm060435i
BindingDB Entry DOI: 10.7270/Q2SB440C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50194679
PNG
(3-(2-aminoquinazolin-6-yl)-4-methyl-N-(2-methyl-3-...)
Show SMILES Cc1ccc(cc1-c1ccc2nc(N)ncc2c1)C(=O)Nc1cccc(c1C)C(F)(F)F
Show InChI InChI=1S/C24H19F3N4O/c1-13-6-7-16(22(32)30-20-5-3-4-19(14(20)2)24(25,26)27)11-18(13)15-8-9-21-17(10-15)12-29-23(28)31-21/h3-12H,1-2H3,(H,30,32)(H2,28,29,31)
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Lck by HTRF kinase assay


J Med Chem 49: 5671-86 (2006)


Article DOI: 10.1021/jm0605482
BindingDB Entry DOI: 10.7270/Q29G5MFD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM26382
PNG
(4-methyl-1-N-[2-methyl-3-(trifluoromethyl)benzene]...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(c4C)C(F)(F)F)ccc3C)cn2)cc1
Show InChI InChI=1S/C32H32F3N7O2/c1-20-7-8-23(38-29(43)26-5-4-6-28(21(26)2)32(33,34)35)17-27(20)30(44)39-24-18-36-31(37-19-24)40-22-9-11-25(12-10-22)42-15-13-41(3)14-16-42/h4-12,17-19H,13-16H2,1-3H3,(H,38,43)(H,39,44)(H,36,37,40)
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n/an/a 0.800n/an/an/an/a7.522



Amgen



Assay Description
The assay involves the phosphorylation of a biotinylated substrate and the detection of this phosphorylation after the addition of a streptavidin-all...


J Med Chem 51: 1681-94 (2008)


Article DOI: 10.1021/jm7010996
BindingDB Entry DOI: 10.7270/Q2Q81BCB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50194700
PNG
(5-(2-aminoquinazolin-6-yl)-2-fluoro-4-methyl-N-(3-...)
Show SMILES Cc1cc(F)c(cc1-c1ccc2nc(N)ncc2c1)C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C23H16F4N4O/c1-12-7-19(24)18(21(32)30-16-4-2-3-15(9-16)23(25,26)27)10-17(12)13-5-6-20-14(8-13)11-29-22(28)31-20/h2-11H,1H3,(H,30,32)(H2,28,29,31)
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n/an/a 0.900n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Lck by HTRF kinase assay


J Med Chem 49: 5671-86 (2006)


Article DOI: 10.1021/jm0605482
BindingDB Entry DOI: 10.7270/Q29G5MFD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM26379
PNG
(1-N-benzene-4-methyl-3-N-(2-{[4-(4-methylpiperazin...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4ccccc4)ccc3C)cn2)cc1
Show InChI InChI=1S/C30H31N7O2/c1-21-8-9-24(33-28(38)22-6-4-3-5-7-22)18-27(21)29(39)34-25-19-31-30(32-20-25)35-23-10-12-26(13-11-23)37-16-14-36(2)15-17-37/h3-13,18-20H,14-17H2,1-2H3,(H,33,38)(H,34,39)(H,31,32,35)
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Amgen



Assay Description
In vitro kinase assays were done to establish IC50 values against recombinant enzymes using homogeneous time-resolved fluorescence (HTRF) assay. For ...


J Med Chem 51: 1681-94 (2008)


Article DOI: 10.1021/jm7010996
BindingDB Entry DOI: 10.7270/Q2Q81BCB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50194691
PNG
(CHEMBL212128 | N-(4-methyl-3-(2-(methylamino)quina...)
Show SMILES CNc1ncc2cc(ccc2n1)-c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
Show InChI InChI=1S/C24H19F3N4O/c1-14-6-8-19(30-22(32)16-4-3-5-18(11-16)24(25,26)27)12-20(14)15-7-9-21-17(10-15)13-29-23(28-2)31-21/h3-13H,1-2H3,(H,30,32)(H,28,29,31)
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p38-alpha by HTRF kinase assay


J Med Chem 49: 5671-86 (2006)


Article DOI: 10.1021/jm0605482
BindingDB Entry DOI: 10.7270/Q29G5MFD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM17741
PNG
(2,6-dimethylphenyl N-[2-({3,5-dimethoxy-4-[2-(morp...)
Show SMILES COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCN4CCOCC4)c(OC)c3)n2)c(OC)c1
Show InChI InChI=1S/C35H41N5O8/c1-23-8-7-9-24(2)32(23)48-35(41)40(27-11-10-26(42-3)22-28(27)43-4)31-12-13-36-34(38-31)37-25-20-29(44-5)33(30(21-25)45-6)47-19-16-39-14-17-46-18-15-39/h7-13,20-22H,14-19H2,1-6H3,(H,36,37,38)
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Amgen



Assay Description
The assay involves the phosphorylation of a biotinylated substrate and the detection of this phosphorylation after the addition of a streptavidin-all...


J Med Chem 49: 4981-91 (2006)


Article DOI: 10.1021/jm060435i
BindingDB Entry DOI: 10.7270/Q2SB440C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM17740
PNG
(2,6-dimethylphenyl N-[2-({3,5-dimethoxy-4-[2-(4-me...)
Show SMILES COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
Show InChI InChI=1S/C36H44N6O7/c1-24-9-8-10-25(2)33(24)49-36(43)42(28-12-11-27(44-4)23-29(28)45-5)32-13-14-37-35(39-32)38-26-21-30(46-6)34(31(22-26)47-7)48-20-19-41-17-15-40(3)16-18-41/h8-14,21-23H,15-20H2,1-7H3,(H,37,38,39)
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Amgen



Assay Description
The assay involves the phosphorylation of a biotinylated substrate and the detection of this phosphorylation after the addition of a streptavidin-all...


J Med Chem 49: 4981-91 (2006)


Article DOI: 10.1021/jm060435i
BindingDB Entry DOI: 10.7270/Q2SB440C
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396243
PNG
(CHEMBL2172308)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(21.34,-25.87,;19.83,-25.56,;19.35,-24.09,;18.81,-26.7,;17.3,-26.39,;16.27,-27.53,;16.82,-24.92,;15.31,-24.6,;14.83,-23.15,;15.87,-22,;17.37,-22.31,;17.85,-23.77,;15.38,-20.54,;16.29,-19.28,;17.83,-19.27,;18.59,-17.94,;17.81,-16.61,;20.13,-17.93,;20.9,-19.25,;22.44,-19.25,;23.2,-17.91,;24.74,-17.9,;22.42,-16.57,;20.88,-16.59,;15.37,-18.03,;13.9,-18.52,;12.56,-17.76,;11.23,-18.53,;11.23,-20.07,;9.9,-20.84,;8.56,-20.07,;8.56,-18.53,;7.24,-17.76,;5.9,-18.52,;5.9,-20.06,;7.23,-20.84,;4.56,-17.74,;3.79,-16.41,;5.33,-16.4,;3.23,-18.51,;12.56,-20.84,;13.9,-20.07,)|
Show InChI InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+
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n/an/a 1n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM17739
PNG
(2,6-dimethylphenyl N-(2,4-dimethoxyphenyl)-N-[2-({...)
Show SMILES COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCN4CCN(C)CC4)c(F)c3)n2)c(OC)c1
Show InChI InChI=1S/C34H39FN6O5/c1-23-7-6-8-24(2)32(23)46-34(42)41(28-11-10-26(43-4)22-30(28)44-5)31-13-14-36-33(38-31)37-25-9-12-29(27(35)21-25)45-20-19-40-17-15-39(3)16-18-40/h6-14,21-22H,15-20H2,1-5H3,(H,36,37,38)
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n/an/a 1n/an/an/an/a7.522



Amgen



Assay Description
The assay involves the phosphorylation of a biotinylated substrate and the detection of this phosphorylation after the addition of a streptavidin-all...


J Med Chem 49: 4981-91 (2006)


Article DOI: 10.1021/jm060435i
BindingDB Entry DOI: 10.7270/Q2SB440C
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM17744
PNG
(2,6-dimethylphenyl N-[2-({3,5-dimethoxy-4-[3-(4-me...)
Show SMILES COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
Show InChI InChI=1S/C37H46N6O7/c1-25-10-8-11-26(2)34(25)50-37(44)43(29-13-12-28(45-4)24-30(29)46-5)33-14-15-38-36(40-33)39-27-22-31(47-6)35(32(23-27)48-7)49-21-9-16-42-19-17-41(3)18-20-42/h8,10-15,22-24H,9,16-21H2,1-7H3,(H,38,39,40)
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n/an/a 1n/an/an/an/an/an/a



Amgen



Assay Description
The assay involves the phosphorylation of a biotinylated substrate and the detection of this phosphorylation after the addition of a streptavidin-all...


J Med Chem 49: 4981-91 (2006)


Article DOI: 10.1021/jm060435i
BindingDB Entry DOI: 10.7270/Q2SB440C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50374627
PNG
(CHEMBL270692)
Show SMILES COc1cc(Nc2ncnc(n2)-n2c(Nc3c(C)cccc3C)nc3ccccc23)cc(OC)c1OC
Show InChI InChI=1S/C27H27N7O3/c1-16-9-8-10-17(2)23(16)32-27-31-19-11-6-7-12-20(19)34(27)26-29-15-28-25(33-26)30-18-13-21(35-3)24(37-5)22(14-18)36-4/h6-15H,1-5H3,(H,31,32)(H,28,29,30,33)
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n/an/a 1n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Lck by HTRF assay


J Med Chem 51: 1637-48 (2008)


Article DOI: 10.1021/jm701095m
BindingDB Entry DOI: 10.7270/Q23B6114
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM17740
PNG
(2,6-dimethylphenyl N-[2-({3,5-dimethoxy-4-[2-(4-me...)
Show SMILES COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
Show InChI InChI=1S/C36H44N6O7/c1-24-9-8-10-25(2)33(24)49-36(43)42(28-12-11-27(44-4)23-29(28)45-5)32-13-14-37-35(39-32)38-26-21-30(46-6)34(31(22-26)47-7)48-20-19-41-17-15-40(3)16-18-41/h8-14,21-23H,15-20H2,1-7H3,(H,37,38,39)
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n/an/a 1n/an/an/an/an/an/a



Amgen



Assay Description
The assay involves the phosphorylation of a biotinylated substrate and the detection of this phosphorylation after the addition of a streptavidin-all...


J Med Chem 49: 4981-91 (2006)


Article DOI: 10.1021/jm060435i
BindingDB Entry DOI: 10.7270/Q2SB440C
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM17735
PNG
(2,6-dimethylphenyl N-(2-{[3,5-dimethoxy-4-(4-methy...)
Show SMILES COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(N4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
Show InChI InChI=1S/C34H40N6O6/c1-22-9-8-10-23(2)32(22)46-34(41)40(26-12-11-25(42-4)21-27(26)43-5)30-13-14-35-33(37-30)36-24-19-28(44-6)31(29(20-24)45-7)39-17-15-38(3)16-18-39/h8-14,19-21H,15-18H2,1-7H3,(H,35,36,37)
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n/an/a 1n/an/an/an/an/an/a



Amgen



Assay Description
The assay involves the phosphorylation of a biotinylated substrate and the detection of this phosphorylation after the addition of a streptavidin-all...


J Med Chem 49: 4981-91 (2006)


Article DOI: 10.1021/jm060435i
BindingDB Entry DOI: 10.7270/Q2SB440C
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396260
PNG
(CHEMBL2172324)
Show SMILES CCOC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccccc2)nc2ccc(CN3CCCCC3)cc12 |r,wU:8.11,5.4,(52,-15.71,;50.49,-15.39,;50.01,-13.93,;48.51,-13.61,;47.48,-14.76,;48.03,-12.15,;46.52,-11.83,;46.04,-10.37,;47.07,-9.22,;48.58,-9.53,;49.06,-11,;46.59,-7.76,;47.49,-6.5,;49.03,-6.49,;49.8,-5.15,;49.02,-3.83,;51.34,-5.15,;52.11,-6.47,;53.65,-6.47,;54.41,-5.13,;53.63,-3.79,;52.09,-3.81,;46.58,-5.25,;45.1,-5.74,;43.77,-4.98,;42.44,-5.75,;42.44,-7.29,;41.1,-8.06,;39.77,-7.29,;39.77,-5.75,;38.44,-4.98,;37.11,-5.74,;37.1,-7.28,;38.43,-8.06,;43.77,-8.06,;45.11,-7.29,)|
Show InChI InChI=1S/C29H36N4O3/c1-2-36-28(35)23-12-14-24(15-13-23)33-26-19-21(20-32-17-7-4-8-18-32)11-16-25(26)30-29(33)31-27(34)22-9-5-3-6-10-22/h3,5-6,9-11,16,19,23-24H,2,4,7-8,12-15,17-18,20H2,1H3,(H,30,31,34)/t23-,24+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396264
PNG
(CHEMBL2172304)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(C#N)c(F)c2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(47.28,-30.24,;45.77,-29.92,;45.3,-28.46,;44.75,-31.07,;43.24,-30.75,;42.21,-31.9,;42.76,-29.29,;41.25,-28.97,;40.78,-27.52,;41.81,-26.37,;43.31,-26.67,;43.79,-28.14,;41.32,-24.91,;42.23,-23.65,;43.77,-23.64,;44.53,-22.3,;43.75,-20.97,;46.06,-22.29,;46.84,-23.62,;48.38,-23.61,;49.14,-22.27,;50.68,-22.26,;52.22,-22.25,;48.36,-20.94,;49.11,-19.6,;46.82,-20.96,;41.31,-22.4,;39.84,-22.89,;38.5,-22.12,;37.17,-22.9,;37.17,-24.44,;35.84,-25.21,;34.51,-24.44,;34.51,-22.9,;33.19,-22.13,;31.85,-22.89,;31.85,-24.43,;33.18,-25.21,;30.51,-22.11,;29.74,-20.77,;31.28,-20.77,;29.18,-22.88,;38.51,-25.21,;39.85,-24.44,)|
Show InChI InChI=1S/C34H43FN6O3/c1-21(2)37-31(42)23-8-10-27(11-9-23)41-30-17-22(20-40-15-13-26(14-16-40)34(3,4)44)5-12-29(30)38-33(41)39-32(43)24-6-7-25(19-36)28(35)18-24/h5-7,12,17-18,21,23,26-27,44H,8-11,13-16,20H2,1-4H3,(H,37,42)(H,38,39,43)/t23-,27+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396268
PNG
(CHEMBL2172321)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)C#N)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(47,-56.52,;45.5,-56.2,;45.02,-54.74,;44.47,-57.34,;42.96,-57.03,;41.94,-58.17,;42.49,-55.56,;40.98,-55.25,;40.5,-53.79,;41.53,-52.64,;43.03,-52.95,;43.51,-54.42,;41.05,-51.18,;41.95,-49.92,;43.49,-49.91,;44.25,-48.58,;43.48,-47.25,;45.79,-48.56,;46.57,-49.89,;48.1,-49.89,;48.87,-48.55,;48.08,-47.21,;46.55,-47.23,;48.83,-45.88,;49.59,-44.54,;41.03,-48.67,;39.56,-49.16,;38.23,-48.4,;36.9,-49.17,;36.9,-50.71,;35.56,-51.48,;34.23,-50.71,;34.24,-49.17,;32.91,-48.4,;31.57,-49.16,;31.57,-50.7,;32.9,-51.48,;30.24,-48.38,;29.46,-47.05,;31.01,-47.04,;28.91,-49.15,;38.23,-51.48,;39.57,-50.71,)|
Show InChI InChI=1S/C34H44N6O3/c1-22(2)36-31(41)25-9-11-28(12-10-25)40-30-19-24(21-39-16-14-27(15-17-39)34(3,4)43)8-13-29(30)37-33(40)38-32(42)26-7-5-6-23(18-26)20-35/h5-8,13,18-19,22,25,27-28,43H,9-12,14-17,21H2,1-4H3,(H,36,41)(H,37,38,42)/t25-,28+
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n/an/a 1n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396272
PNG
(CHEMBL2172317)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(cc2)C#N)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(45.43,-29.21,;43.93,-28.89,;43.45,-27.43,;42.9,-30.04,;41.39,-29.72,;40.37,-30.87,;40.91,-28.26,;39.41,-27.94,;38.93,-26.48,;39.96,-25.34,;41.46,-25.64,;41.94,-27.11,;39.48,-23.88,;40.38,-22.62,;41.92,-22.61,;42.68,-21.27,;41.9,-19.94,;44.22,-21.26,;45,-22.59,;46.53,-22.58,;47.3,-21.24,;46.51,-19.91,;44.98,-19.92,;48.83,-21.23,;50.37,-21.21,;39.46,-21.37,;37.99,-21.86,;36.65,-21.09,;35.33,-21.86,;35.32,-23.41,;33.99,-24.18,;32.66,-23.4,;32.67,-21.87,;31.34,-21.1,;30,-21.86,;30,-23.4,;31.33,-24.18,;28.67,-21.08,;27.89,-19.74,;29.44,-19.74,;27.34,-21.85,;36.66,-24.18,;38,-23.41,)|
Show InChI InChI=1S/C34H44N6O3/c1-22(2)36-31(41)26-10-12-28(13-11-26)40-30-19-24(21-39-17-15-27(16-18-39)34(3,4)43)7-14-29(30)37-33(40)38-32(42)25-8-5-23(20-35)6-9-25/h5-9,14,19,22,26-28,43H,10-13,15-18,21H2,1-4H3,(H,36,41)(H,37,38,42)/t26-,28+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396273
PNG
(CHEMBL2172316)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccncc2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(20.65,-27.95,;19.15,-27.63,;18.67,-26.17,;18.12,-28.78,;16.61,-28.46,;15.59,-29.61,;16.13,-27,;14.63,-26.68,;14.15,-25.22,;15.18,-24.08,;16.68,-24.38,;17.16,-25.85,;14.7,-22.62,;15.6,-21.36,;17.14,-21.35,;17.9,-20.01,;17.12,-18.68,;19.44,-20,;20.22,-21.33,;21.75,-21.32,;22.52,-19.98,;21.73,-18.65,;20.2,-18.66,;14.68,-20.11,;13.21,-20.6,;11.88,-19.83,;10.55,-20.6,;10.55,-22.15,;9.21,-22.91,;7.88,-22.14,;7.89,-20.61,;6.56,-19.83,;5.22,-20.6,;5.22,-22.14,;6.55,-22.92,;3.89,-19.82,;3.11,-18.48,;4.66,-18.48,;2.56,-20.58,;11.88,-22.92,;13.22,-22.15,)|
Show InChI InChI=1S/C32H44N6O3/c1-21(2)34-29(39)23-6-8-26(9-7-23)38-28-19-22(20-37-17-13-25(14-18-37)32(3,4)41)5-10-27(28)35-31(38)36-30(40)24-11-15-33-16-12-24/h5,10-12,15-16,19,21,23,25-26,41H,6-9,13-14,17-18,20H2,1-4H3,(H,34,39)(H,35,36,40)/t23-,26+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396263
PNG
(CHEMBL2172315)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cc(F)cc(F)c2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(45.25,-13.26,;43.74,-12.95,;43.27,-11.48,;42.72,-14.09,;41.21,-13.77,;40.18,-14.92,;40.73,-12.31,;39.23,-11.99,;38.75,-10.54,;39.78,-9.39,;41.28,-9.69,;41.76,-11.16,;39.29,-7.93,;40.2,-6.67,;41.74,-6.66,;42.5,-5.32,;41.72,-4,;44.04,-5.31,;44.81,-6.64,;46.35,-6.63,;47.13,-7.96,;47.11,-5.3,;46.33,-3.96,;47.08,-2.62,;44.79,-3.98,;39.28,-5.42,;37.81,-5.91,;36.47,-5.15,;35.14,-5.92,;35.14,-7.46,;33.81,-8.23,;32.48,-7.46,;32.49,-5.92,;31.16,-5.15,;29.82,-5.91,;29.82,-7.45,;31.15,-8.23,;28.48,-5.13,;27.71,-3.79,;29.25,-3.79,;27.16,-5.9,;36.48,-8.23,;37.82,-7.46,)|
Show InChI InChI=1S/C33H43F2N5O3/c1-20(2)36-30(41)22-6-8-27(9-7-22)40-29-15-21(19-39-13-11-24(12-14-39)33(3,4)43)5-10-28(29)37-32(40)38-31(42)23-16-25(34)18-26(35)17-23/h5,10,15-18,20,22,24,27,43H,6-9,11-14,19H2,1-4H3,(H,36,41)(H,37,38,42)/t22-,27+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396274
PNG
(CHEMBL2172314)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(F)c2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(20.43,-12.62,;18.92,-12.3,;18.44,-10.84,;17.89,-13.45,;16.39,-13.13,;15.36,-14.28,;15.91,-11.67,;14.4,-11.35,;13.92,-9.89,;14.96,-8.75,;16.46,-9.05,;16.94,-10.52,;14.47,-7.29,;15.38,-6.03,;16.91,-6.02,;17.68,-4.68,;16.9,-3.35,;19.21,-4.67,;19.97,-3.33,;21.51,-3.32,;22.29,-4.65,;21.53,-5.99,;22.3,-7.32,;19.99,-6,;14.46,-4.78,;12.98,-5.26,;11.65,-4.5,;10.32,-5.27,;10.32,-6.81,;8.99,-7.58,;7.65,-6.81,;7.66,-5.27,;6.34,-4.5,;5,-5.27,;4.99,-6.81,;6.33,-7.59,;3.66,-4.49,;2.88,-3.15,;4.43,-3.14,;2.33,-5.25,;11.65,-7.59,;12.99,-6.81,)|
Show InChI InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)23-9-11-27(12-10-23)39-29-18-22(20-38-16-14-25(15-17-38)33(3,4)42)8-13-28(29)36-32(39)37-31(41)24-6-5-7-26(34)19-24/h5-8,13,18-19,21,23,25,27,42H,9-12,14-17,20H2,1-4H3,(H,35,40)(H,36,37,41)/t23-,27+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM17730
PNG
(2,6-dimethylphenyl N-[(2,5-dimethoxyphenyl)methyl]...)
Show SMILES COc1ccc(OC)c(CN(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(cc3)N3CCN(C)CC3)n2)c1
Show InChI InChI=1S/C33H38N6O4/c1-23-7-6-8-24(2)31(23)43-33(40)39(22-25-21-28(41-4)13-14-29(25)42-5)30-15-16-34-32(36-30)35-26-9-11-27(12-10-26)38-19-17-37(3)18-20-38/h6-16,21H,17-20,22H2,1-5H3,(H,34,35,36)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Amgen



Assay Description
The assay involves the phosphorylation of a biotinylated substrate and the detection of this phosphorylation after the addition of a streptavidin-all...


J Med Chem 49: 4981-91 (2006)


Article DOI: 10.1021/jm060435i
BindingDB Entry DOI: 10.7270/Q2SB440C
More data for this
Ligand-Target Pair
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