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Compile Data Set for Download or QSAR

Found 242 hits with Last Name = 'pei' and Initial = 'w'   
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
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 0.200n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of ALK (unknown origin) after 60 mins


J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107037
PNG
(US8592432, 11)
Show SMILES CC(C)Oc1cc2CN(C3CCN(CC3)C(=O)CN(C)C)C(=O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C2CCC2)n1
Show InChI InChI=1S/C34H42ClN7O5S/c1-21(2)47-29-16-22-19-42(23-12-14-41(15-13-23)31(43)20-40(3)4)33(44)25(22)17-28(29)38-34-36-18-26(35)32(39-34)37-27-10-5-6-11-30(27)48(45,46)24-8-7-9-24/h5-6,10-11,16-18,21,23-24H,7-9,12-15,19-20H2,1-4H3,(H2,36,37,38,39)
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n/an/a 2n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107065
PNG
(US8592432, 49)
Show SMILES COc1cc(C2CCN(C)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)[nH]nc2n1
Show InChI InChI=1S/C29H37N7O3S/c1-17(2)40(37,38)25-10-8-7-9-22(25)30-27-26-19(4)34-35-28(26)33-29(32-27)31-23-15-18(3)21(16-24(23)39-6)20-11-13-36(5)14-12-20/h7-10,15-17,20H,11-14H2,1-6H3,(H3,30,31,32,33,34,35)
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TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 2.20n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of EML4-fused ALK (unknown origin) by cell-based assay


J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50242742
PNG
(5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL...)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
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n/an/a 3.70n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay


J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 7 interacting protein 1


(Homo sapiens (Human))
BDBM50438224
PNG
(CHEMBL2407759)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc2nnsc12
Show InChI InChI=1S/C23H21N7O2S/c1-13(31)29-7-5-15(6-8-29)30-12-14(10-26-30)18-11-25-23(24)21-17(18)9-20(32-21)16-3-2-4-19-22(16)33-28-27-19/h2-4,9-12,15H,5-8H2,1H3,(H2,24,25)
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n/an/a 4n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP


Bioorg Med Chem Lett 23: 4517-22 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.053
BindingDB Entry DOI: 10.7270/Q2ZK5J2K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107045
PNG
(US8592432, 20)
Show SMILES COc1cc2CN(C3CN(C3)C(=O)[C@@H]3CCCN3C)C(=O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 |r|
Show InChI InChI=1S/C31H36ClN7O5S/c1-18(2)45(42,43)27-10-6-5-8-23(27)34-28-22(32)14-33-31(36-28)35-24-13-21-19(12-26(24)44-4)15-39(29(21)40)20-16-38(17-20)30(41)25-9-7-11-37(25)3/h5-6,8,10,12-14,18,20,25H,7,9,11,15-17H2,1-4H3,(H2,33,34,35,36)/t25-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107039
PNG
(US8592432, 14)
Show SMILES CC(C)Oc1cc2CN(C3CCN(CC3)C(=O)C3CCCN3C)C(=O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C35H44ClN7O5S/c1-21(2)48-30-17-23-20-43(24-12-15-42(16-13-24)34(45)29-10-8-14-41(29)5)33(44)25(23)18-28(30)39-35-37-19-26(36)32(40-35)38-27-9-6-7-11-31(27)49(46,47)22(3)4/h6-7,9,11,17-19,21-22,24,29H,8,10,12-16,20H2,1-5H3,(H2,37,38,39,40)
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TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107049
PNG
(US8592432, 25)
Show SMILES COc1cc(C2CCN(CC2)C(=O)CN(C)C)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)[nH]nc2n1
Show InChI InChI=1S/C32H42N8O4S/c1-19(2)45(42,43)27-11-9-8-10-24(27)33-30-29-21(4)37-38-31(29)36-32(35-30)34-25-16-20(3)23(17-26(25)44-7)22-12-14-40(15-13-22)28(41)18-39(5)6/h8-11,16-17,19,22H,12-15,18H2,1-7H3,(H3,33,34,35,36,37,38)
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n/an/a 5n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107035
PNG
(US8592432, 9)
Show SMILES CC(C)Oc1cc2CN(C3CCN(CC3)C(=O)CN(C)C)C(=O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C33H42ClN7O5S/c1-20(2)46-28-15-22-18-41(23-11-13-40(14-12-23)30(42)19-39(5)6)32(43)24(22)16-27(28)37-33-35-17-25(34)31(38-33)36-26-9-7-8-10-29(26)47(44,45)21(3)4/h7-10,15-17,20-21,23H,11-14,18-19H2,1-6H3,(H2,35,36,37,38)
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n/an/a 6n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107078
PNG
(US8592432, 64)
Show SMILES COc1cc(C2CCOCC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)[nH]nc2n1
Show InChI InChI=1S/C28H34N6O4S/c1-16(2)39(35,36)24-9-7-6-8-21(24)29-26-25-18(4)33-34-27(25)32-28(31-26)30-22-14-17(3)20(15-23(22)37-5)19-10-12-38-13-11-19/h6-9,14-16,19H,10-13H2,1-5H3,(H3,29,30,31,32,33,34)
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n/an/a 6n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107043
PNG
(US8592432, 18)
Show SMILES COc1cc2CN(C3CN(C3)C(=O)CN(C)C)C(=O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C29H34ClN7O5S/c1-17(2)43(40,41)25-9-7-6-8-22(25)32-27-21(30)12-31-29(34-27)33-23-11-20-18(10-24(23)42-5)13-37(28(20)39)19-14-36(15-19)26(38)16-35(3)4/h6-12,17,19H,13-16H2,1-5H3,(H2,31,32,33,34)
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n/an/a 6n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107085
PNG
(US8592432, 79)
Show SMILES CC(C)Oc1cc(C2CCN(CCO)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)c[nH]c2n1
Show InChI InChI=1S/C33H44N6O4S/c1-20(2)43-28-18-25(24-11-13-39(14-12-24)15-16-40)22(5)17-27(28)36-33-37-31-30(23(6)19-34-31)32(38-33)35-26-9-7-8-10-29(26)44(41,42)21(3)4/h7-10,17-21,24,40H,11-16H2,1-6H3,(H3,34,35,36,37,38)
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n/an/a 6n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 7n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of insulin receptor (unknown origin) after 60 mins


J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107083
PNG
(US8592432, 69)
Show SMILES CC(C)Oc1cc(C2CCN(CC(N)=O)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)c[nH]c2n1
Show InChI InChI=1S/C33H43N7O4S/c1-19(2)44-27-16-24(23-11-13-40(14-12-23)18-29(34)41)21(5)15-26(27)37-33-38-31-30(22(6)17-35-31)32(39-33)36-25-9-7-8-10-28(25)45(42,43)20(3)4/h7-10,15-17,19-20,23H,11-14,18H2,1-6H3,(H2,34,41)(H3,35,36,37,38,39)
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n/an/a 7n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107050
PNG
(US8592432, 26)
Show SMILES CC(C)Oc1cc(C2CCN(CC2)C(=O)CN(C)C)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)[nH]nc2n1
Show InChI InChI=1S/C34H46N8O4S/c1-20(2)46-28-18-25(24-13-15-42(16-14-24)30(43)19-41(7)8)22(5)17-27(28)36-34-37-32(31-23(6)39-40-33(31)38-34)35-26-11-9-10-12-29(26)47(44,45)21(3)4/h9-12,17-18,20-21,24H,13-16,19H2,1-8H3,(H3,35,36,37,38,39,40)
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n/an/a 7n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107029
PNG
(US8592432, 2)
Show SMILES COc1cc(C2CCN(CC2)C(=O)CN(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C30H39ClN6O4S/c1-19(2)42(39,40)27-10-8-7-9-24(27)33-29-23(31)17-32-30(35-29)34-25-15-20(3)22(16-26(25)41-6)21-11-13-37(14-12-21)28(38)18-36(4)5/h7-10,15-17,19,21H,11-14,18H2,1-6H3,(H2,32,33,34,35)
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n/an/a 8n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))
BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 8n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of IGF1 receptor (unknown origin) after 60 mins


J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436863
PNG
(CHEMBL2403836)
Show SMILES CC(C)Oc1cc(C2CCN(CCO)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C30H40ClN5O4S/c1-19(2)40-27-17-23(22-10-12-36(13-11-22)14-15-37)21(5)16-26(27)34-30-32-18-24(31)29(35-30)33-25-8-6-7-9-28(25)41(38,39)20(3)4/h6-9,16-20,22,37H,10-15H2,1-5H3,(H2,32,33,34,35)
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n/an/a 8.10n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay


J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107084
PNG
(US8592432, 76)
Show SMILES CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)c[nH]c2n1
Show InChI InChI=1S/C32H42N6O3S/c1-19(2)41-27-17-24(23-12-14-38(7)15-13-23)21(5)16-26(27)35-32-36-30-29(22(6)18-33-30)31(37-32)34-25-10-8-9-11-28(25)42(39,40)20(3)4/h8-11,16-20,23H,12-15H2,1-7H3,(H3,33,34,35,36,37)
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n/an/a 9n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438223
PNG
(CHEMBL2407758)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc2ncsc12
Show InChI InChI=1S/C24H22N6O2S/c1-14(31)29-7-5-16(6-8-29)30-12-15(10-28-30)19-11-26-24(25)22-18(19)9-21(32-22)17-3-2-4-20-23(17)33-13-27-20/h2-4,9-13,16H,5-8H2,1H3,(H2,25,26)
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n/an/a 10n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Bioorg Med Chem Lett 23: 4517-22 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.053
BindingDB Entry DOI: 10.7270/Q2ZK5J2K
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107075
PNG
(US8592432, 61)
Show SMILES CCN1CCC(C1)c1ccc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)cc1
Show InChI InChI=1S/C27H33N7O2S/c1-5-34-15-14-20(16-34)19-10-12-21(13-11-19)28-27-30-25(24-18(4)32-33-26(24)31-27)29-22-8-6-7-9-23(22)37(35,36)17(2)3/h6-13,17,20H,5,14-16H2,1-4H3,(H3,28,29,30,31,32,33)
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n/an/a 10n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107060
PNG
(US8592432, 37)
Show SMILES CC(C)Oc1cc(C2CCN(CCO)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)[nH]nc2n1
Show InChI InChI=1S/C32H43N7O4S/c1-19(2)43-27-18-24(23-11-13-39(14-12-23)15-16-40)21(5)17-26(27)34-32-35-30(29-22(6)37-38-31(29)36-32)33-25-9-7-8-10-28(25)44(41,42)20(3)4/h7-10,17-20,23,40H,11-16H2,1-6H3,(H3,33,34,35,36,37,38)
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n/an/a 11n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436862
PNG
(CHEMBL2403845)
Show SMILES CC(C)Oc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)C1CCNCC1
Show InChI InChI=1S/C27H34ClN5O3S/c1-17(2)36-24-15-20(19-11-13-29-14-12-19)9-10-22(24)32-27-30-16-21(28)26(33-27)31-23-7-5-6-8-25(23)37(34,35)18(3)4/h5-10,15-19,29H,11-14H2,1-4H3,(H2,30,31,32,33)
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n/an/a 11n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay


J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107044
PNG
(US8592432, 19)
Show SMILES COc1cc2CN(C3CN(C3)C(=O)[C@@H]3CCCN3)C(=O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 |r|
Show InChI InChI=1S/C30H34ClN7O5S/c1-17(2)44(41,42)26-9-5-4-7-22(26)34-27-21(31)13-33-30(36-27)35-24-12-20-18(11-25(24)43-3)14-38(28(20)39)19-15-37(16-19)29(40)23-8-6-10-32-23/h4-5,7,9,11-13,17,19,23,32H,6,8,10,14-16H2,1-3H3,(H2,33,34,35,36)/t23-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107042
PNG
(US8592432, 17)
Show SMILES CC(C)Oc1cc2CN(C3CCN(CC3)C(=O)C3CN(C)C3)C(=O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C34H42ClN7O5S/c1-20(2)47-29-14-22-19-42(24-10-12-41(13-11-24)32(43)23-17-40(5)18-23)33(44)25(22)15-28(29)38-34-36-16-26(35)31(39-34)37-27-8-6-7-9-30(27)48(45,46)21(3)4/h6-9,14-16,20-21,23-24H,10-13,17-19H2,1-5H3,(H2,36,37,38,39)
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n/an/a 12n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50438224
PNG
(CHEMBL2407759)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc2nnsc12
Show InChI InChI=1S/C23H21N7O2S/c1-13(31)29-7-5-15(6-8-29)30-12-14(10-26-30)18-11-25-23(24)21-17(18)9-20(32-21)16-3-2-4-19-22(16)33-28-27-19/h2-4,9-12,15H,5-8H2,1H3,(H2,24,25)
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n/an/a 12n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation


Bioorg Med Chem Lett 23: 4517-22 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.053
BindingDB Entry DOI: 10.7270/Q2ZK5J2K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107066
PNG
(US8592432, 50)
Show SMILES COc1cc(C2CCNCC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)[nH]nc2n1
Show InChI InChI=1S/C28H35N7O3S/c1-16(2)39(36,37)24-9-7-6-8-21(24)30-26-25-18(4)34-35-27(25)33-28(32-26)31-22-14-17(3)20(15-23(22)38-5)19-10-12-29-13-11-19/h6-9,14-16,19,29H,10-13H2,1-5H3,(H3,30,31,32,33,34,35)
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n/an/a 12n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107061
PNG
(US8592432, 38)
Show SMILES COCCN1CCC(CC1)c1cc(OC(C)C)c(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)cc1C
Show InChI InChI=1S/C33H45N7O4S/c1-20(2)44-28-19-25(24-12-14-40(15-13-24)16-17-43-7)22(5)18-27(28)35-33-36-31(30-23(6)38-39-32(30)37-33)34-26-10-8-9-11-29(26)45(41,42)21(3)4/h8-11,18-21,24H,12-17H2,1-7H3,(H3,34,35,36,37,38,39)
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n/an/a 12n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436861
PNG
(CHEMBL2403849)
Show SMILES CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C29H38ClN5O3S/c1-18(2)38-26-16-22(21-11-13-35(6)14-12-21)20(5)15-25(26)33-29-31-17-23(30)28(34-29)32-24-9-7-8-10-27(24)39(36,37)19(3)4/h7-10,15-19,21H,11-14H2,1-6H3,(H2,31,32,33,34)
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n/an/a 12n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay


J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7 interacting protein 1


(Homo sapiens (Human))
BDBM50438223
PNG
(CHEMBL2407758)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc2ncsc12
Show InChI InChI=1S/C24H22N6O2S/c1-14(31)29-7-5-16(6-8-29)30-12-15(10-28-30)19-11-26-24(25)22-18(19)9-21(32-22)17-3-2-4-20-23(17)33-13-27-20/h2-4,9-13,16H,5-8H2,1H3,(H2,25,26)
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n/an/a 13n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP


Bioorg Med Chem Lett 23: 4517-22 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.053
BindingDB Entry DOI: 10.7270/Q2ZK5J2K
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107033
PNG
(US8592432, 7)
Show SMILES CC(C)Oc1cc(C2CCN(CC2)C(=O)[C@@H]2CCCN2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 |r|
Show InChI InChI=1S/C33H43ClN6O4S/c1-20(2)44-29-18-24(23-12-15-40(16-13-23)32(41)27-10-8-14-35-27)22(5)17-28(29)38-33-36-19-25(34)31(39-33)37-26-9-6-7-11-30(26)45(42,43)21(3)4/h6-7,9,11,17-21,23,27,35H,8,10,12-16H2,1-5H3,(H2,36,37,38,39)/t27-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107046
PNG
(US8592432, 21)
Show SMILES CC(C)Oc1cc(C2CCN(CC2)C(=O)CN(C)C)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c[nH]nc2n1
Show InChI InChI=1S/C33H44N8O4S/c1-20(2)45-28-17-24(23-12-14-41(15-13-23)30(42)19-40(6)7)22(5)16-27(28)36-33-37-31(25-18-34-39-32(25)38-33)35-26-10-8-9-11-29(26)46(43,44)21(3)4/h8-11,16-18,20-21,23H,12-15,19H2,1-7H3,(H3,34,35,36,37,38,39)
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n/an/a 13n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107058
PNG
(US8592432, 35)
Show SMILES CC(C)Oc1cc(C2CCN(CC(N)=O)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)[nH]nc2n1
Show InChI InChI=1S/C32H42N8O4S/c1-18(2)44-26-16-23(22-11-13-40(14-12-22)17-28(33)41)20(5)15-25(26)35-32-36-30(29-21(6)38-39-31(29)37-32)34-24-9-7-8-10-27(24)45(42,43)19(3)4/h7-10,15-16,18-19,22H,11-14,17H2,1-6H3,(H2,33,41)(H3,34,35,36,37,38,39)
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n/an/a 14n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107069
PNG
(US8592432, 54)
Show SMILES CC(C)Oc1cc(C2CCN(CCC(=O)N(C)C)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)[nH]nc2n1
Show InChI InChI=1S/C35H48N8O4S/c1-21(2)47-29-20-26(25-13-16-43(17-14-25)18-15-31(44)42(7)8)23(5)19-28(29)37-35-38-33(32-24(6)40-41-34(32)39-35)36-27-11-9-10-12-30(27)48(45,46)22(3)4/h9-12,19-22,25H,13-18H2,1-8H3,(H3,36,37,38,39,40,41)
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n/an/a 15n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436860
PNG
(CHEMBL2403843)
Show SMILES CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc1ncc(C)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C30H41N5O3S/c1-19(2)38-27-17-24(23-12-14-35(7)15-13-23)21(5)16-26(27)33-30-31-18-22(6)29(34-30)32-25-10-8-9-11-28(25)39(36,37)20(3)4/h8-11,16-20,23H,12-15H2,1-7H3,(H2,31,32,33,34)
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n/an/a 15n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay


J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436858
PNG
(CHEMBL2403848)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C)c(cc2OC2CCC2)C2CCNCC2)ncc1Cl
Show InChI InChI=1S/C29H36ClN5O3S/c1-18(2)39(36,37)27-10-5-4-9-24(27)33-28-23(30)17-32-29(35-28)34-25-15-19(3)22(20-11-13-31-14-12-20)16-26(25)38-21-7-6-8-21/h4-5,9-10,15-18,20-21,31H,6-8,11-14H2,1-3H3,(H2,32,33,34,35)
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n/an/a 17n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay


J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50436859
PNG
(CHEMBL2403841)
Show SMILES CC(C)Oc1cc(C2CCN(CC(N)=O)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C30H39ClN6O4S/c1-18(2)41-26-15-22(21-10-12-37(13-11-21)17-28(32)38)20(5)14-25(26)35-30-33-16-23(31)29(36-30)34-24-8-6-7-9-27(24)42(39,40)19(3)4/h6-9,14-16,18-19,21H,10-13,17H2,1-5H3,(H2,32,38)(H2,33,34,35,36)
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n/an/a 17n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of NPM-fused ALK (unknown origin) expressed in mouse BAF3 cells after 2 to 3 days by luciferase reporter gene assay


J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107073
PNG
(US8592432, 59)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(cc2)C2CCNCC2)nc2n[nH]c(C)c12
Show InChI InChI=1S/C26H31N7O2S/c1-16(2)36(34,35)22-7-5-4-6-21(22)29-24-23-17(3)32-33-25(23)31-26(30-24)28-20-10-8-18(9-11-20)19-12-14-27-15-13-19/h4-11,16,19,27H,12-15H2,1-3H3,(H3,28,29,30,31,32,33)
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n/an/a 17n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107079
PNG
(US8592432, 65)
Show SMILES CC(C)Oc1cc(C2CCN(CC2)C(=O)CCN(C)C)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)[nH]nc2n1
Show InChI InChI=1S/C35H48N8O4S/c1-21(2)47-29-20-26(25-13-17-43(18-14-25)31(44)15-16-42(7)8)23(5)19-28(29)37-35-38-33(32-24(6)40-41-34(32)39-35)36-27-11-9-10-12-30(27)48(45,46)22(3)4/h9-12,19-22,25H,13-18H2,1-8H3,(H3,36,37,38,39,40,41)
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n/an/a 18n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107067
PNG
(US8592432, 52)
Show SMILES CC(C)Oc1cc(C2CCN(CCC(N)=O)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)[nH]nc2n1
Show InChI InChI=1S/C33H44N8O4S/c1-19(2)45-27-18-24(23-11-14-41(15-12-23)16-13-29(34)42)21(5)17-26(27)36-33-37-31(30-22(6)39-40-32(30)38-33)35-25-9-7-8-10-28(25)46(43,44)20(3)4/h7-10,17-20,23H,11-16H2,1-6H3,(H2,34,42)(H3,35,36,37,38,39,40)
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n/an/a 18n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7 interacting protein 1


(Homo sapiens (Human))
BDBM50438219
PNG
(CHEMBL2407761)
Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cn(C)c2cnccc12
Show InChI InChI=1S/C25H25N7O2/c1-15(33)31-7-4-17(5-8-31)32-13-16(10-29-32)20-11-28-25(26)24-19(20)9-23(34-24)21-14-30(2)22-12-27-6-3-18(21)22/h3,6,9-14,17H,4-5,7-8H2,1-2H3,(H2,26,28)
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n/an/a 18n/an/an/an/an/an/a



OSI Pharmaceuticals LLC

Curated by ChEMBL


Assay Description
Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP


Bioorg Med Chem Lett 23: 4517-22 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.053
BindingDB Entry DOI: 10.7270/Q2ZK5J2K
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107077
PNG
(US8592432, 63)
Show SMILES CC(C)Oc1cc(C2CCN(CC2)[C@@H]2CCS(=O)(=O)C2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)[nH]nc2n1 |r|
Show InChI InChI=1S/C34H45N7O5S2/c1-20(2)46-29-18-26(24-11-14-41(15-12-24)25-13-16-47(42,43)19-25)22(5)17-28(29)36-34-37-32(31-23(6)39-40-33(31)38-34)35-27-9-7-8-10-30(27)48(44,45)21(3)4/h7-10,17-18,20-21,24-25H,11-16,19H2,1-6H3,(H3,35,36,37,38,39,40)/t25-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107076
PNG
(US8592432, 62)
Show SMILES CC(C)Oc1cc(C2CCN(CC2)[C@H]2CCS(=O)(=O)C2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)[nH]nc2n1 |r|
Show InChI InChI=1S/C34H45N7O5S2/c1-20(2)46-29-18-26(24-11-14-41(15-12-24)25-13-16-47(42,43)19-25)22(5)17-28(29)36-34-37-32(31-23(6)39-40-33(31)38-34)35-27-9-7-8-10-30(27)48(44,45)21(3)4/h7-10,17-18,20-21,24-25H,11-16,19H2,1-6H3,(H3,35,36,37,38,39,40)/t25-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107057
PNG
(US8592432, 34)
Show SMILES CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)[nH]nc2n1
Show InChI InChI=1S/C31H41N7O3S/c1-18(2)41-26-17-23(22-12-14-38(7)15-13-22)20(5)16-25(26)33-31-34-29(28-21(6)36-37-30(28)35-31)32-24-10-8-9-11-27(24)42(39,40)19(3)4/h8-11,16-19,22H,12-15H2,1-7H3,(H3,32,33,34,35,36,37)
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n/an/a 20n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107068
PNG
(US8592432, 53)
Show SMILES CC(C)Oc1cc(C2CCN(CCC(=O)N3CCC3)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)[nH]nc2n1
Show InChI InChI=1S/C36H48N8O4S/c1-22(2)48-30-21-27(26-12-17-43(18-13-26)19-14-32(45)44-15-9-16-44)24(5)20-29(30)38-36-39-34(33-25(6)41-42-35(33)40-36)37-28-10-7-8-11-31(28)49(46,47)23(3)4/h7-8,10-11,20-23,26H,9,12-19H2,1-6H3,(H3,37,38,39,40,41,42)
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n/an/a 21n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107059
PNG
(US8592432, 36)
Show SMILES CNC(=O)CN1CCC(CC1)c1cc(OC(C)C)c(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)cc1C
Show InChI InChI=1S/C33H44N8O4S/c1-19(2)45-27-17-24(23-12-14-41(15-13-23)18-29(42)34-7)21(5)16-26(27)36-33-37-31(30-22(6)39-40-32(30)38-33)35-25-10-8-9-11-28(25)46(43,44)20(3)4/h8-11,16-17,19-20,23H,12-15,18H2,1-7H3,(H,34,42)(H3,35,36,37,38,39,40)
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n/an/a 21n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107051
PNG
(US8592432, 27)
Show SMILES CC(C)Oc1cc(C2CCN(CC2)C(=O)Cn2cccn2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)[nH]nc2n1
Show InChI InChI=1S/C35H43N9O4S/c1-21(2)48-29-19-26(25-12-16-43(17-13-25)31(45)20-44-15-9-14-36-44)23(5)18-28(29)38-35-39-33(32-24(6)41-42-34(32)40-35)37-27-10-7-8-11-30(27)49(46,47)22(3)4/h7-11,14-15,18-19,21-22,25H,12-13,16-17,20H2,1-6H3,(H3,37,38,39,40,41,42)
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n/an/a 22n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
Testis-specific serine/threonine-protein kinase 1


(Homo sapiens (Human))
BDBM50436850
PNG
(CERITINIB | CHEMBL2403108 | LDK378 | US10053458, C...)
Show SMILES CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Show InChI InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
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n/an/a 23n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of STK22D (unknown origin) after 60 mins


J Med Chem 56: 5675-90 (2014)


Article DOI: 10.1021/jm400402q
BindingDB Entry DOI: 10.7270/Q2G1627J
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM107040
PNG
(US8592432, 15)
Show SMILES CC(C)Oc1cc2CN(C3CCN(CC3)C(=O)[C@@H]3CCCN3C)C(=O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 |r|
Show InChI InChI=1S/C35H44ClN7O5S/c1-21(2)48-30-17-23-20-43(24-12-15-42(16-13-24)34(45)29-10-8-14-41(29)5)33(44)25(23)18-28(30)39-35-37-19-26(36)32(40-35)38-27-9-6-7-11-31(27)49(46,47)22(3)4/h6-7,9,11,17-19,21-22,24,29H,8,10,12-16,20H2,1-5H3,(H2,37,38,39,40)/t29-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



TBA

US Patent


Assay Description
The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in...


US Patent US8592432 (2013)


BindingDB Entry DOI: 10.7270/Q2J67FK9
More data for this
Ligand-Target Pair
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