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PubMed code 25200979

Compile data set for download or QSAR
Found 31 hits of Enzyme Inhibition Constant Data   
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 3.40n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025759
PNG
(CHEMBL3330859)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3CCN(CCc3s2)C(=O)C2CCOCC2)ncc1Cl
Show InChI InChI=1S/C26H31ClN6O4S2/c1-16(2)39(35,36)22-6-4-3-5-20(22)29-23-18(27)15-28-25(31-23)32-26-30-19-7-11-33(12-8-21(19)38-26)24(34)17-9-13-37-14-10-17/h3-6,15-17H,7-14H2,1-2H3,(H2,28,29,30,31,32)
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n/an/a 12n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025760
PNG
(CHEMBL3330858)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3CCN(CC4CCOCC4)CCc3s2)ncc1Cl
Show InChI InChI=1S/C26H33ClN6O3S2/c1-17(2)38(34,35)23-6-4-3-5-21(23)29-24-19(27)15-28-25(31-24)32-26-30-20-7-11-33(12-8-22(20)37-26)16-18-9-13-36-14-10-18/h3-6,15,17-18H,7-14,16H2,1-2H3,(H2,28,29,30,31,32)
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n/an/a 18n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50025779
PNG
(CHEMBL3330850)
Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2nc3CCNCCc3s2)ncc1Cl
Show InChI InChI=1S/C19H20ClN7OS/c1-21-17(28)11-4-2-3-5-13(11)24-16-12(20)10-23-18(26-16)27-19-25-14-6-8-22-9-7-15(14)29-19/h2-5,10,22H,6-9H2,1H3,(H,21,28)(H2,23,24,25,26,27)
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n/an/a 20n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified c-MET (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025779
PNG
(CHEMBL3330850)
Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2nc3CCNCCc3s2)ncc1Cl
Show InChI InChI=1S/C19H20ClN7OS/c1-21-17(28)11-4-2-3-5-13(11)24-16-12(20)10-23-18(26-16)27-19-25-14-6-8-22-9-7-15(14)29-19/h2-5,10,22H,6-9H2,1H3,(H,21,28)(H2,23,24,25,26,27)
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n/an/a 62n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025758
PNG
(CHEMBL3330860)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3CCN(CCN4CCOCC4)CCc3s2)ncc1Cl
Show InChI InChI=1S/C26H34ClN7O3S2/c1-18(2)39(35,36)23-6-4-3-5-21(23)29-24-19(27)17-28-25(31-24)32-26-30-20-7-9-33(10-8-22(20)38-26)11-12-34-13-15-37-16-14-34/h3-6,17-18H,7-16H2,1-2H3,(H2,28,29,30,31,32)
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n/an/a 68n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025777
PNG
(CHEMBL3330852)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3CCN(CCc3s2)C(C)=O)ncc1Cl
Show InChI InChI=1S/C22H25ClN6O3S2/c1-13(2)34(31,32)19-7-5-4-6-17(19)25-20-15(23)12-24-21(27-20)28-22-26-16-8-10-29(14(3)30)11-9-18(16)33-22/h4-7,12-13H,8-11H2,1-3H3,(H2,24,25,26,27,28)
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n/an/a 99n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025747
PNG
(CHEMBL3330869)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(cs2)C(=O)NCCN2CCOCC2)ncc1Cl
Show InChI InChI=1S/C23H28ClN7O4S2/c1-15(2)37(33,34)19-6-4-3-5-17(19)27-20-16(24)13-26-22(29-20)30-23-28-18(14-36-23)21(32)25-7-8-31-9-11-35-12-10-31/h3-6,13-15H,7-12H2,1-2H3,(H,25,32)(H2,26,27,28,29,30)
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n/an/a 121n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025692
PNG
(CHEMBL3330876)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(cs2)C(=O)N2C[C@@H]3CN(C)C[C@@H]3C2)ncc1Cl
Show InChI InChI=1S/C24H28ClN7O3S2/c1-14(2)37(34,35)20-7-5-4-6-18(20)27-21-17(25)8-26-23(29-21)30-24-28-19(13-36-24)22(33)32-11-15-9-31(3)10-16(15)12-32/h4-8,13-16H,9-12H2,1-3H3,(H2,26,27,28,29,30)/t15-,16+
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n/an/a 134n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025694
PNG
(CHEMBL3330874)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(cs2)C(=O)N2CC3CCC(C2)O3)ncc1Cl
Show InChI InChI=1S/C23H25ClN6O4S2/c1-13(2)36(32,33)19-6-4-3-5-17(19)26-20-16(24)9-25-22(28-20)29-23-27-18(12-35-23)21(31)30-10-14-7-8-15(11-30)34-14/h3-6,9,12-15H,7-8,10-11H2,1-2H3,(H2,25,26,27,28,29)
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n/an/a 144n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025775
PNG
(CHEMBL3330854)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3CCN(CCc3s2)C(=O)CO)ncc1Cl
Show InChI InChI=1S/C22H25ClN6O4S2/c1-13(2)35(32,33)18-6-4-3-5-16(18)25-20-14(23)11-24-21(27-20)28-22-26-15-7-9-29(19(31)12-30)10-8-17(15)34-22/h3-6,11,13,30H,7-10,12H2,1-2H3,(H2,24,25,26,27,28)
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n/an/a 171n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025774
PNG
(CHEMBL3330855)
Show SMILES CCOC(=O)N1CCc2nc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)sc2CC1
Show InChI InChI=1S/C23H27ClN6O4S2/c1-4-34-23(31)30-11-9-16-18(10-12-30)35-22(27-16)29-21-25-13-15(24)20(28-21)26-17-7-5-6-8-19(17)36(32,33)14(2)3/h5-8,13-14H,4,9-12H2,1-3H3,(H2,25,26,27,28,29)
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n/an/a 178n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025677
PNG
(CHEMBL3330877)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(CC(=O)N3C[C@@H]4CN(C)C[C@@H]4C3)cs2)ncc1Cl
Show InChI InChI=1S/C25H30ClN7O3S2/c1-15(2)38(35,36)21-7-5-4-6-20(21)29-23-19(26)9-27-24(30-23)31-25-28-18(14-37-25)8-22(34)33-12-16-10-32(3)11-17(16)13-33/h4-7,9,14-17H,8,10-13H2,1-3H3,(H2,27,28,29,30,31)/t16-,17+
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n/an/a 243n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025741
PNG
(CHEMBL3330871)
Show SMILES CCN(CC)C(=O)c1csc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)n1
Show InChI InChI=1S/C21H25ClN6O3S2/c1-5-28(6-2)19(29)16-12-32-21(25-16)27-20-23-11-14(22)18(26-20)24-15-9-7-8-10-17(15)33(30,31)13(3)4/h7-13H,5-6H2,1-4H3,(H2,23,24,25,26,27)
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n/an/a 471n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025776
PNG
(CHEMBL3330853)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3CCN(C)CCc3s2)ncc1Cl
Show InChI InChI=1S/C21H25ClN6O2S2/c1-13(2)32(29,30)18-7-5-4-6-16(18)24-19-14(22)12-23-20(26-19)27-21-25-15-8-10-28(3)11-9-17(15)31-21/h4-7,12-13H,8-11H2,1-3H3,(H2,23,24,25,26,27)
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n/an/a 773n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025755
PNG
(CHEMBL3330863)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3CCN(CC(=O)N4CCOCC4)Cc3s2)ncc1Cl
Show InChI InChI=1S/C25H30ClN7O4S2/c1-16(2)39(35,36)21-6-4-3-5-19(21)28-23-17(26)13-27-24(30-23)31-25-29-18-7-8-32(14-20(18)38-25)15-22(34)33-9-11-37-12-10-33/h3-6,13,16H,7-12,14-15H2,1-2H3,(H2,27,28,29,30,31)
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n/an/a 775n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025746
PNG
(CHEMBL3330870)
Show SMILES COc1cc(NC(=O)c2csc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)n2)cc(OC)c1OC
Show InChI InChI=1S/C26H27ClN6O6S2/c1-14(2)41(35,36)21-9-7-6-8-17(21)30-23-16(27)12-28-25(32-23)33-26-31-18(13-40-26)24(34)29-15-10-19(37-3)22(39-5)20(11-15)38-4/h6-14H,1-5H3,(H,29,34)(H2,28,30,31,32,33)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025676
PNG
(CHEMBL3330878)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ncc(s2)C(=O)N2C[C@@H]3CN(C)C[C@@H]3C2)ncc1Cl
Show InChI InChI=1S/C24H28ClN7O3S2/c1-14(2)37(34,35)20-7-5-4-6-18(20)28-21-17(25)8-26-23(29-21)30-24-27-9-19(36-24)22(33)32-12-15-10-31(3)11-16(15)13-32/h4-9,14-16H,10-13H2,1-3H3,(H2,26,27,28,29,30)/t15-,16+
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n/an/a>1.00E+3n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025756
PNG
(CHEMBL3330862)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3CCN(C)Cc3s2)ncc1Cl
Show InChI InChI=1S/C20H23ClN6O2S2/c1-12(2)31(28,29)17-7-5-4-6-15(17)23-18-13(21)10-22-19(25-18)26-20-24-14-8-9-27(3)11-16(14)30-20/h4-7,10,12H,8-9,11H2,1-3H3,(H2,22,23,24,25,26)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025728
PNG
(CHEMBL3330873)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(cs2)C(=O)N2CCOCC2)ncc1Cl
Show InChI InChI=1S/C21H23ClN6O4S2/c1-13(2)34(30,31)17-6-4-3-5-15(17)24-18-14(22)11-23-20(26-18)27-21-25-16(12-33-21)19(29)28-7-9-32-10-8-28/h3-6,11-13H,7-10H2,1-2H3,(H2,23,24,25,26,27)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025750
PNG
(CHEMBL3330867)
Show SMILES CCCCOC(=O)c1csc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)n1
Show InChI InChI=1S/C21H24ClN5O4S2/c1-4-5-10-31-19(28)16-12-32-21(25-16)27-20-23-11-14(22)18(26-20)24-15-8-6-7-9-17(15)33(29,30)13(2)3/h6-9,11-13H,4-5,10H2,1-3H3,(H2,23,24,25,26,27)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025753
PNG
(CHEMBL3330865)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(cs2)C(O)=O)ncc1Cl
Show InChI InChI=1S/C17H16ClN5O4S2/c1-9(2)29(26,27)13-6-4-3-5-11(13)20-14-10(18)7-19-16(22-14)23-17-21-12(8-28-17)15(24)25/h3-9H,1-2H3,(H,24,25)(H2,19,20,21,22,23)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025757
PNG
(CHEMBL3330861)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3CCNCc3s2)ncc1Cl
Show InChI InChI=1S/C19H21ClN6O2S2/c1-11(2)30(27,28)16-6-4-3-5-14(16)23-17-12(20)9-22-18(25-17)26-19-24-13-7-8-21-10-15(13)29-19/h3-6,9,11,21H,7-8,10H2,1-2H3,(H2,22,23,24,25,26)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025732
PNG
(CHEMBL3330872)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(cs2)C(=O)N2CCCCC2)ncc1Cl
Show InChI InChI=1S/C22H25ClN6O3S2/c1-14(2)34(31,32)18-9-5-4-8-16(18)25-19-15(23)12-24-21(27-19)28-22-26-17(13-33-22)20(30)29-10-6-3-7-11-29/h4-5,8-9,12-14H,3,6-7,10-11H2,1-2H3,(H2,24,25,26,27,28)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025754
PNG
(CHEMBL3330864)
Show SMILES CCOC(=O)c1csc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)n1
Show InChI InChI=1S/C19H20ClN5O4S2/c1-4-29-17(26)14-10-30-19(23-14)25-18-21-9-12(20)16(24-18)22-13-7-5-6-8-15(13)31(27,28)11(2)3/h5-11H,4H2,1-3H3,(H2,21,22,23,24,25)
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Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025693
PNG
(CHEMBL3330875)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(cs2)C(=O)N2CC3(C2)CCNCC3)ncc1Cl
Show InChI InChI=1S/C24H28ClN7O3S2/c1-15(2)37(34,35)19-6-4-3-5-17(19)28-20-16(25)11-27-22(30-20)31-23-29-18(12-36-23)21(33)32-13-24(14-32)7-9-26-10-8-24/h3-6,11-12,15,26H,7-10,13-14H2,1-2H3,(H2,27,28,29,30,31)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025748
PNG
(CHEMBL3330868)
Show SMILES CNC(=O)c1csc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)n1
Show InChI InChI=1S/C18H19ClN6O3S2/c1-10(2)30(27,28)14-7-5-4-6-12(14)22-15-11(19)8-21-17(24-15)25-18-23-13(9-29-18)16(26)20-3/h4-10H,1-3H3,(H,20,26)(H2,21,22,23,24,25)
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Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025751
PNG
(CHEMBL3330866)
Show SMILES COC(=O)c1csc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)n1
Show InChI InChI=1S/C18H18ClN5O4S2/c1-10(2)30(26,27)14-7-5-4-6-12(14)21-15-11(19)8-20-17(23-15)24-18-22-13(9-29-18)16(25)28-3/h4-10H,1-3H3,(H2,20,21,22,23,24)
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Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025778
PNG
(CHEMBL3330851)
Show SMILES CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3CCNCCc3s2)ncc1Cl
Show InChI InChI=1S/C20H23ClN6O2S2/c1-12(2)31(28,29)17-6-4-3-5-15(17)24-18-13(21)11-23-19(26-18)27-20-25-14-7-9-22-10-8-16(14)30-20/h3-6,11-12,22H,7-10H2,1-2H3,(H2,23,24,25,26,27)
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Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025761
PNG
(CHEMBL3330857)
Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2nc3CCN(CCc3s2)C2COC2)ncc1Cl
Show InChI InChI=1S/C22H24ClN7O2S/c1-24-20(31)14-4-2-3-5-16(14)26-19-15(23)10-25-21(28-19)29-22-27-17-6-8-30(13-11-32-12-13)9-7-18(17)33-22/h2-5,10,13H,6-9,11-12H2,1H3,(H,24,31)(H2,25,26,27,28,29)
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Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50025773
PNG
(CHEMBL3330856)
Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2nc3CCN(CCc3s2)C2=COC2)ncc1Cl
Show InChI InChI=1S/C22H22ClN7O2S/c1-24-20(31)14-4-2-3-5-16(14)26-19-15(23)10-25-21(28-19)29-22-27-17-6-8-30(13-11-32-12-13)9-7-18(17)33-22/h2-5,10-11H,6-9,12H2,1H3,(H,24,31)(H2,25,26,27,28,29)
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n/an/a>1.00E+6n/an/an/an/an/an/a



Shanghai Institute of Materia Medica (SIMM)

Curated by ChEMBL


Assay Description
Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay


Eur J Med Chem 86: 438-48 (2014)


Article DOI: 10.1016/j.ejmech.2014.09.003
BindingDB Entry DOI: 10.7270/Q2G73GBS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%