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PubMed code 26476749

Compile data set for download or QSAR
Found 61 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))		BDBM50499123
PNG
(CHEMBL3734938)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCN(CC1)C(=O)C1COCCN1
Show InChI InChI=1S/C30H33N5O3/c1-4-19-14-21-22(15-25(19)34-8-10-35(11-9-34)29(37)24-17-38-12-7-32-24)30(2,3)28-26(27(21)36)20-6-5-18(16-31)13-23(20)33-28/h5-6,13-15,24,32-33H,4,7-12,17H2,1-3H3
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n/an/a 0.800n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499104
PNG
(CHEMBL3736273)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(c1)C1CCNCC1
Show InChI InChI=1S/C29H29N5O/c1-4-18-12-23-24(13-22(18)19-15-32-34(16-19)20-7-9-31-10-8-20)29(2,3)28-26(27(23)35)21-6-5-17(14-30)11-25(21)33-28/h5-6,11-13,15-16,20,31,33H,4,7-10H2,1-3H3
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499101
PNG
(CHEMBL3736182)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1C1=CCN(CC1)C(=O)C1CNC1 |t:28|
Show InChI InChI=1S/C30H30N4O2/c1-4-18-12-23-24(13-22(18)19-7-9-34(10-8-19)29(36)20-15-32-16-20)30(2,3)28-26(27(23)35)21-6-5-17(14-31)11-25(21)33-28/h5-7,11-13,20,32-33H,4,8-10,15-16H2,1-3H3
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499117
PNG
(CHEMBL3735794)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCN(C[C@@H]2CCC(=O)N2)CC1 |r|
Show InChI InChI=1S/C30H33N5O2/c1-4-19-14-22-23(15-25(19)35-11-9-34(10-12-35)17-20-6-8-26(36)32-20)30(2,3)29-27(28(22)37)21-7-5-18(16-31)13-24(21)33-29/h5,7,13-15,20,33H,4,6,8-12,17H2,1-3H3,(H,32,36)/t20-/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50187714
PNG
(CHEMBL3736388)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1C1=CCN(CC1)C(=O)C1CCOCC1 |t:28|
Show InChI InChI=1S/C32H33N3O3/c1-4-20-16-25-26(17-24(20)21-7-11-35(12-8-21)31(37)22-9-13-38-14-10-22)32(2,3)30-28(29(25)36)23-6-5-19(18-33)15-27(23)34-30/h5-7,15-17,22,34H,4,8-14H2,1-3H3
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n/an/a 1.70n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499106
PNG
(CHEMBL3736021)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCN(CC2(CO)COC2)CC1
Show InChI InChI=1S/C30H34N4O3/c1-4-20-12-22-23(13-25(20)34-9-7-33(8-10-34)15-30(16-35)17-37-18-30)29(2,3)28-26(27(22)36)21-6-5-19(14-31)11-24(21)32-28/h5-6,11-13,32,35H,4,7-10,15-18H2,1-3H3
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499110
PNG
(CHEMBL3735384)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCN(CC2CCOCC2)CC1
Show InChI InChI=1S/C31H36N4O2/c1-4-22-16-24-25(17-27(22)35-11-9-34(10-12-35)19-20-7-13-37-14-8-20)31(2,3)30-28(29(24)36)23-6-5-21(18-32)15-26(23)33-30/h5-6,15-17,20,33H,4,7-14,19H2,1-3H3
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499108
PNG
(CHEMBL3735314)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1C1=CCN(CC1)C(=O)C1COCCN1 |t:28|
Show InChI InChI=1S/C31H32N4O3/c1-4-19-14-23-24(15-22(19)20-7-10-35(11-8-20)30(37)26-17-38-12-9-33-26)31(2,3)29-27(28(23)36)21-6-5-18(16-32)13-25(21)34-29/h5-7,13-15,26,33-34H,4,8-12,17H2,1-3H3
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50187715
PNG
(CHEMBL3735386)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1C1=CCN(CC2CCOCC2)CC1 |t:28|
Show InChI InChI=1S/C32H35N3O2/c1-4-22-16-26-27(17-25(22)23-7-11-35(12-8-23)19-20-9-13-37-14-10-20)32(2,3)31-29(30(26)36)24-6-5-21(18-33)15-28(24)34-31/h5-7,15-17,20,34H,4,8-14,19H2,1-3H3
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n/an/a 2.30n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499121
PNG
(CHEMBL3735650)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCN(CC1)C(=O)C1CNC1
Show InChI InChI=1S/C29H31N5O2/c1-4-18-12-21-22(13-24(18)33-7-9-34(10-8-33)28(36)19-15-31-16-19)29(2,3)27-25(26(21)35)20-6-5-17(14-30)11-23(20)32-27/h5-6,11-13,19,31-32H,4,7-10,15-16H2,1-3H3
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499101
PNG
(CHEMBL3736182)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1C1=CCN(CC1)C(=O)C1CNC1 |t:28|
Show InChI InChI=1S/C30H30N4O2/c1-4-18-12-23-24(13-22(18)19-7-9-34(10-8-19)29(36)20-15-32-16-20)30(2,3)28-26(27(23)35)21-6-5-17(14-31)11-25(21)33-28/h5-7,11-13,20,32-33H,4,8-10,15-16H2,1-3H3
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50187716
PNG
(CHEMBL3735648)
Show SMILES CC1(C)c2[nH]c3cc(ccc3c2C(=O)c2ccc(cc12)C1CCN(CC2CCOCC2)CC1)C#N
Show InChI InChI=1S/C30H33N3O2/c1-30(2)25-16-22(21-7-11-33(12-8-21)18-19-9-13-35-14-10-19)4-6-23(25)28(34)27-24-5-3-20(17-31)15-26(24)32-29(27)30/h3-6,15-16,19,21,32H,7-14,18H2,1-2H3
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n/an/a 3.40n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499108
PNG
(CHEMBL3735314)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1C1=CCN(CC1)C(=O)C1COCCN1 |t:28|
Show InChI InChI=1S/C31H32N4O3/c1-4-19-14-23-24(15-22(19)20-7-10-35(11-8-20)30(37)26-17-38-12-9-33-26)31(2,3)29-27(28(23)36)21-6-5-18(16-32)13-25(21)34-29/h5-7,13-15,26,33-34H,4,8-12,17H2,1-3H3
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n/an/a 3.80n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50187716
PNG
(CHEMBL3735648)
Show SMILES CC1(C)c2[nH]c3cc(ccc3c2C(=O)c2ccc(cc12)C1CCN(CC2CCOCC2)CC1)C#N
Show InChI InChI=1S/C30H33N3O2/c1-30(2)25-16-22(21-7-11-33(12-8-21)18-19-9-13-35-14-10-19)4-6-23(25)28(34)27-24-5-3-20(17-31)15-26(24)32-29(27)30/h3-6,15-16,19,21,32H,7-14,18H2,1-2H3
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n/an/a 3.90n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499121
PNG
(CHEMBL3735650)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCN(CC1)C(=O)C1CNC1
Show InChI InChI=1S/C29H31N5O2/c1-4-18-12-21-22(13-24(18)33-7-9-34(10-8-33)28(36)19-15-31-16-19)29(2,3)27-25(26(21)35)20-6-5-17(14-30)11-23(20)32-27/h5-6,11-13,19,31-32H,4,7-10,15-16H2,1-3H3
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499123
PNG
(CHEMBL3734938)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCN(CC1)C(=O)C1COCCN1
Show InChI InChI=1S/C30H33N5O3/c1-4-19-14-21-22(15-25(19)34-8-10-35(11-9-34)29(37)24-17-38-12-7-32-24)30(2,3)28-26(27(21)36)20-6-5-18(16-31)13-23(20)33-28/h5-6,13-15,24,32-33H,4,7-12,17H2,1-3H3
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n/an/a 4.30n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499110
PNG
(CHEMBL3735384)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCN(CC2CCOCC2)CC1
Show InChI InChI=1S/C31H36N4O2/c1-4-22-16-24-25(17-27(22)35-11-9-34(10-12-35)19-20-7-13-37-14-8-20)31(2,3)30-28(29(24)36)23-6-5-21(18-32)15-26(23)33-30/h5-6,15-17,20,33H,4,7-14,19H2,1-3H3
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n/an/a 4.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499117
PNG
(CHEMBL3735794)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCN(C[C@@H]2CCC(=O)N2)CC1 |r|
Show InChI InChI=1S/C30H33N5O2/c1-4-19-14-22-23(15-25(19)35-11-9-34(10-12-35)17-20-6-8-26(36)32-20)30(2,3)29-27(28(22)37)21-7-5-18(16-31)13-24(21)33-29/h5,7,13-15,20,33H,4,6,8-12,17H2,1-3H3,(H,32,36)/t20-/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499122
PNG
(CHEMBL3735510)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CC(O)CO)c1
Show InChI InChI=1S/C27H26N4O3/c1-4-16-8-21-22(9-20(16)17-11-29-31(12-17)13-18(33)14-32)27(2,3)26-24(25(21)34)19-6-5-15(10-28)7-23(19)30-26/h5-9,11-12,18,30,32-33H,4,13-14H2,1-3H3
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499109
PNG
(CHEMBL3734855)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CC2CC1CN2CC1CCOCC1 |THB:31:30:24.25:27,23:24:30.29:27|
Show InChI InChI=1S/C32H36N4O2/c1-4-21-12-25-26(32(2,3)31-29(30(25)37)24-6-5-20(15-33)11-27(24)34-31)14-28(21)36-18-22-13-23(36)17-35(22)16-19-7-9-38-10-8-19/h5-6,11-12,14,19,22-23,34H,4,7-10,13,16-18H2,1-3H3
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n/an/a 4.70n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499118
PNG
(CHEMBL3735064)
Show SMILES CC1(C)c2[nH]c3cc(ccc3c2C(=O)c2ccc(cc12)C1CCN(CC2COC2)CC1)C#N
Show InChI InChI=1S/C28H29N3O2/c1-28(2)23-12-20(19-7-9-31(10-8-19)14-18-15-33-16-18)4-6-21(23)26(32)25-22-5-3-17(13-29)11-24(22)30-27(25)28/h3-6,11-12,18-19,30H,7-10,14-16H2,1-2H3
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499109
PNG
(CHEMBL3734855)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CC2CC1CN2CC1CCOCC1 |THB:31:30:24.25:27,23:24:30.29:27|
Show InChI InChI=1S/C32H36N4O2/c1-4-21-12-25-26(32(2,3)31-29(30(25)37)24-6-5-20(15-33)11-27(24)34-31)14-28(21)36-18-22-13-23(36)17-35(22)16-19-7-9-38-10-8-19/h5-6,11-12,14,19,22-23,34H,4,7-10,13,16-18H2,1-3H3
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499106
PNG
(CHEMBL3736021)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCN(CC2(CO)COC2)CC1
Show InChI InChI=1S/C30H34N4O3/c1-4-20-12-22-23(13-25(20)34-9-7-33(8-10-34)15-30(16-35)17-37-18-30)29(2,3)28-26(27(22)36)21-6-5-19(14-31)11-24(21)32-28/h5-6,11-13,32,35H,4,7-10,15-18H2,1-3H3
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n/an/a 6.90n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499107
PNG
(CHEMBL3735980)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CC(N)=O)c1
Show InChI InChI=1S/C26H23N5O2/c1-4-15-8-19-20(9-18(15)16-11-29-31(12-16)13-22(28)32)26(2,3)25-23(24(19)33)17-6-5-14(10-27)7-21(17)30-25/h5-9,11-12,30H,4,13H2,1-3H3,(H2,28,32)
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n/an/a 7.10n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499105
PNG
(CHEMBL3735401)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CC(=O)N(C)C)c1
Show InChI InChI=1S/C28H27N5O2/c1-6-17-10-21-22(11-20(17)18-13-30-33(14-18)15-24(34)32(4)5)28(2,3)27-25(26(21)35)19-8-7-16(12-29)9-23(19)31-27/h7-11,13-14,31H,6,15H2,1-5H3
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499118
PNG
(CHEMBL3735064)
Show SMILES CC1(C)c2[nH]c3cc(ccc3c2C(=O)c2ccc(cc12)C1CCN(CC2COC2)CC1)C#N
Show InChI InChI=1S/C28H29N3O2/c1-28(2)23-12-20(19-7-9-31(10-8-19)14-18-15-33-16-18)4-6-21(23)26(32)25-22-5-3-17(13-29)11-24(22)30-27(25)28/h3-6,11-12,18-19,30H,7-10,14-16H2,1-2H3
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499129
PNG
(CHEMBL3735531)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N(C)C1COC1
Show InChI InChI=1S/C30H34N4O2/c1-5-19-13-23-24(14-26(19)34-10-8-20(9-11-34)33(4)21-16-36-17-21)30(2,3)29-27(28(23)35)22-7-6-18(15-31)12-25(22)32-29/h6-7,12-14,20-21,32H,5,8-11,16-17H2,1-4H3
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499130
PNG
(CHEMBL3735113)
Show SMILES CC1(C)c2[nH]c3cc(ccc3c2C(=O)c2ccc(cc12)N1CCN(CC1)C(=O)C1CNC1)C#N
Show InChI InChI=1S/C27H27N5O2/c1-27(2)21-12-18(31-7-9-32(10-8-31)26(34)17-14-29-15-17)4-6-19(21)24(33)23-20-5-3-16(13-28)11-22(20)30-25(23)27/h3-6,11-12,17,29-30H,7-10,14-15H2,1-2H3
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50187715
PNG
(CHEMBL3735386)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1C1=CCN(CC2CCOCC2)CC1 |t:28|
Show InChI InChI=1S/C32H35N3O2/c1-4-22-16-26-27(17-25(22)23-7-11-35(12-8-23)19-20-9-13-37-14-10-20)32(2,3)31-29(30(26)36)24-6-5-21(18-33)15-28(24)34-31/h5-7,15-17,20,34H,4,8-14,19H2,1-3H3
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n/an/a 11n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499126
PNG
(CHEMBL3734844)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(c1)C1CCOCC1
Show InChI InChI=1S/C29H28N4O2/c1-4-18-12-23-24(13-22(18)19-15-31-33(16-19)20-7-9-35-10-8-20)29(2,3)28-26(27(23)34)21-6-5-17(14-30)11-25(21)32-28/h5-6,11-13,15-16,20,32H,4,7-10H2,1-3H3
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499124
PNG
(CHEMBL3735859)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(c1)C1CCOC1
Show InChI InChI=1S/C28H26N4O2/c1-4-17-10-22-23(11-21(17)18-13-30-32(14-18)19-7-8-34-15-19)28(2,3)27-25(26(22)33)20-6-5-16(12-29)9-24(20)31-27/h5-6,9-11,13-14,19,31H,4,7-8,15H2,1-3H3
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n/an/a 12n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50362781
PNG
(1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
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n/an/a 12n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50362781
PNG
(1256580-46-7 | AF802 | Alecensa | Alectinib | CH54...)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
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n/an/a 15n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499103
PNG
(CHEMBL3735587)
Show SMILES CC1(C)c2[nH]c3cc(ccc3c2C(=O)c2ccc(cc12)C1CCN(CC1)C(=O)C1COCCN1)C#N
Show InChI InChI=1S/C29H30N4O3/c1-29(2)22-14-19(18-7-10-33(11-8-18)28(35)24-16-36-12-9-31-24)4-6-20(22)26(34)25-21-5-3-17(15-30)13-23(21)32-27(25)29/h3-6,13-14,18,24,31-32H,7-12,16H2,1-2H3
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n/an/a 16n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499104
PNG
(CHEMBL3736273)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(c1)C1CCNCC1
Show InChI InChI=1S/C29H29N5O/c1-4-18-12-23-24(13-22(18)19-15-32-34(16-19)20-7-9-31-10-8-20)29(2,3)28-26(27(23)35)21-6-5-17(14-30)11-25(21)33-28/h5-6,11-13,15-16,20,31,33H,4,7-10H2,1-3H3
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n/an/a 16n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50200537
PNG
(CHEMBL3736267)
Show SMILES CC1(C)c2[nH]c3cc(ccc3c2C(=O)c2ccc(cc12)C1CCN(CC2(O)CCOCC2)CC1)C#N
Show InChI InChI=1S/C30H33N3O3/c1-29(2)24-16-21(20-7-11-33(12-8-20)18-30(35)9-13-36-14-10-30)4-6-22(24)27(34)26-23-5-3-19(17-31)15-25(23)32-28(26)29/h3-6,15-16,20,32,35H,7-14,18H2,1-2H3
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n/an/a 16n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499103
PNG
(CHEMBL3735587)
Show SMILES CC1(C)c2[nH]c3cc(ccc3c2C(=O)c2ccc(cc12)C1CCN(CC1)C(=O)C1COCCN1)C#N
Show InChI InChI=1S/C29H30N4O3/c1-29(2)22-14-19(18-7-10-33(11-8-18)28(35)24-16-36-12-9-31-24)4-6-20(22)26(34)25-21-5-3-17(15-30)13-23(21)32-27(25)29/h3-6,13-14,18,24,31-32H,7-12,16H2,1-2H3
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n/an/a 17n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499105
PNG
(CHEMBL3735401)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CC(=O)N(C)C)c1
Show InChI InChI=1S/C28H27N5O2/c1-6-17-10-21-22(11-20(17)18-13-30-33(14-18)15-24(34)32(4)5)28(2,3)27-25(26(21)35)19-8-7-16(12-29)9-23(19)31-27/h7-11,13-14,31H,6,15H2,1-5H3
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n/an/a 17n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50187714
PNG
(CHEMBL3736388)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1C1=CCN(CC1)C(=O)C1CCOCC1 |t:28|
Show InChI InChI=1S/C32H33N3O3/c1-4-20-16-25-26(17-24(20)21-7-11-35(12-8-21)31(37)22-9-13-38-14-10-22)32(2,3)30-28(29(25)36)23-6-5-19(18-33)15-27(23)34-30/h5-7,15-17,22,34H,4,8-14H2,1-3H3
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n/an/a 18n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499115
PNG
(CHEMBL3735811)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1NC(=O)N1CCC(CC1)C(C)(C)O
Show InChI InChI=1S/C30H34N4O3/c1-6-18-14-21-22(15-23(18)33-28(36)34-11-9-19(10-12-34)30(4,5)37)29(2,3)27-25(26(21)35)20-8-7-17(16-31)13-24(20)32-27/h7-8,13-15,19,32,37H,6,9-12H2,1-5H3,(H,33,36)
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n/an/a 21n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499131
PNG
(CHEMBL3735241)
Show SMILES [H][C@@]12CN(CC(=O)Nc3cc4c(cc3CC)C(=O)c3c([nH]c5cc(ccc35)C#N)C4(C)C)C[C@]1([H])C2CO |r|
Show InChI InChI=1S/C29H30N4O3/c1-4-16-8-18-22(9-23(16)31-25(35)13-33-11-19-20(12-33)21(19)14-34)29(2,3)28-26(27(18)36)17-6-5-15(10-30)7-24(17)32-28/h5-9,19-21,32,34H,4,11-14H2,1-3H3,(H,31,35)/t19-,20+,21?
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n/an/a 23n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50306682
PNG
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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n/an/a 24n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499119
PNG
(CHEMBL3735802)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1NC(=O)CN1CC2CN(C)CC2C1
Show InChI InChI=1S/C30H33N5O2/c1-5-18-9-22-23(10-24(18)32-26(36)16-35-14-19-12-34(4)13-20(19)15-35)30(2,3)29-27(28(22)37)21-7-6-17(11-31)8-25(21)33-29/h6-10,19-20,33H,5,12-16H2,1-4H3,(H,32,36)
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n/an/a 24n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499107
PNG
(CHEMBL3735980)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CC(N)=O)c1
Show InChI InChI=1S/C26H23N5O2/c1-4-15-8-19-20(9-18(15)16-11-29-31(12-16)13-22(28)32)26(2,3)25-23(24(19)33)17-6-5-14(10-27)7-21(17)30-25/h5-9,11-12,30H,4,13H2,1-3H3,(H2,28,32)
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n/an/a 27n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499132
PNG
(CHEMBL3736073)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1NC(=O)N1CCC(CC1)N1CCOCC1
Show InChI InChI=1S/C31H35N5O3/c1-4-20-16-23-24(31(2,3)29-27(28(23)37)22-6-5-19(18-32)15-26(22)33-29)17-25(20)34-30(38)36-9-7-21(8-10-36)35-11-13-39-14-12-35/h5-6,15-17,21,33H,4,7-14H2,1-3H3,(H,34,38)
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n/an/a 32n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499099
PNG
(CHEMBL3735988)
Show SMILES CC1(C)c2[nH]c3cc(ccc3c2C(=O)c2ccc(cc12)C1CCN(CC2CCOC2)CC1)C#N
Show InChI InChI=1S/C29H31N3O2/c1-29(2)24-14-21(20-7-10-32(11-8-20)16-19-9-12-34-17-19)4-6-22(24)27(33)26-23-5-3-18(15-30)13-25(23)31-28(26)29/h3-6,13-14,19-20,31H,7-12,16-17H2,1-2H3
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n/an/a 33n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499102
PNG
(CHEMBL3735581)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1NC(=O)C1CCn2c(C1)nnc2C(F)(F)F
Show InChI InChI=1S/C29H25F3N6O2/c1-4-15-10-18-19(28(2,3)25-23(24(18)39)17-6-5-14(13-33)9-21(17)34-25)12-20(15)35-26(40)16-7-8-38-22(11-16)36-37-27(38)29(30,31)32/h5-6,9-10,12,16,34H,4,7-8,11H2,1-3H3,(H,35,40)
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n/an/a 38n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499111
PNG
(CHEMBL3735784)
Show SMILES CC1(C)c2[nH]c3cc(ccc3c2C(=O)c2ccc(cc12)-c1cnn(c1)C1CCOCC1)C#N
Show InChI InChI=1S/C27H24N4O2/c1-27(2)22-12-17(18-14-29-31(15-18)19-7-9-33-10-8-19)4-6-20(22)25(32)24-21-5-3-16(13-28)11-23(21)30-26(24)27/h3-6,11-12,14-15,19,30H,7-10H2,1-2H3
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n/an/a 40n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499112
PNG
(CHEMBL3735349)
Show SMILES CC1(C)c2[nH]c3cc(ccc3c2C(=O)c2ccc(cc12)-c1cnn(c1)C1CCNCC1)C#N
Show InChI InChI=1S/C27H25N5O/c1-27(2)22-12-17(18-14-30-32(15-18)19-7-9-29-10-8-19)4-6-20(22)25(33)24-21-5-3-16(13-28)11-23(21)31-26(24)27/h3-6,11-12,14-15,19,29,31H,7-10H2,1-2H3
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n/an/a 53n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499122
PNG
(CHEMBL3735510)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1-c1cnn(CC(O)CO)c1
Show InChI InChI=1S/C27H26N4O3/c1-4-16-8-21-22(9-20(16)17-11-29-31(12-17)13-18(33)14-32)27(2,3)26-24(25(21)34)19-6-5-15(10-28)7-23(19)30-26/h5-9,11-12,18,30,32-33H,4,13-14H2,1-3H3
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n/an/a 53n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50200537
PNG
(CHEMBL3736267)
Show SMILES CC1(C)c2[nH]c3cc(ccc3c2C(=O)c2ccc(cc12)C1CCN(CC2(O)CCOCC2)CC1)C#N
Show InChI InChI=1S/C30H33N3O3/c1-29(2)24-16-21(20-7-11-33(12-8-20)18-30(35)9-13-36-14-10-30)4-6-22(24)27(34)26-23-5-3-19(17-31)15-25(23)32-28(26)29/h3-6,15-16,20,32,35H,7-14,18H2,1-2H3
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n/an/a>100n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499129
PNG
(CHEMBL3735531)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N1CCC(CC1)N(C)C1COC1
Show InChI InChI=1S/C30H34N4O2/c1-5-19-13-23-24(14-26(19)34-10-8-20(9-11-34)33(4)21-16-36-17-21)30(2,3)29-27(28(23)35)22-7-6-18(15-31)12-25(22)32-29/h6-7,12-14,20-21,32H,5,8-11,16-17H2,1-4H3
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n/an/a>100n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499120
PNG
(CHEMBL3735452)
Show SMILES [H][C@@]12CN(C[C@]1([H])C2CO)C(=O)Nc1cc2c(cc1CC)C(=O)c1c([nH]c3cc(ccc13)C#N)C2(C)C |r|
Show InChI InChI=1S/C28H28N4O3/c1-4-15-8-17-21(9-22(15)31-27(35)32-11-18-19(12-32)20(18)13-33)28(2,3)26-24(25(17)34)16-6-5-14(10-29)7-23(16)30-26/h5-9,18-20,30,33H,4,11-13H2,1-3H3,(H,31,35)/t18-,19+,20?
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n/an/a 182n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499116
PNG
(CHEMBL3735414)
Show SMILES CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1NC(=O)N1CC(C1)N1CCOCC1
Show InChI InChI=1S/C29H31N5O3/c1-4-18-12-21-22(13-23(18)32-28(36)34-15-19(16-34)33-7-9-37-10-8-33)29(2,3)27-25(26(21)35)20-6-5-17(14-30)11-24(20)31-27/h5-6,11-13,19,31H,4,7-10,15-16H2,1-3H3,(H,32,36)
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n/an/a 381n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50306682
PNG
((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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n/an/a 972n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499113
PNG
(CHEMBL3735040)
Show SMILES CCc1ccc(cc1-c1cnn(c1)C1CCN(CC1)C(C)=O)C(C)(C)c1cc2ccc(cc2[nH]1)C#N
Show InChI InChI=1S/C30H33N5O/c1-5-22-8-9-25(30(3,4)29-15-23-7-6-21(17-31)14-28(23)33-29)16-27(22)24-18-32-35(19-24)26-10-12-34(13-11-26)20(2)36/h6-9,14-16,18-19,26,33H,5,10-13H2,1-4H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499114
PNG
(CHEMBL3735272)
Show SMILES CCc1ccc(cc1C1=CCN(CC1)C(C)=O)C(C)(C)c1cc2ccc(cc2[nH]1)C#N |t:9|
Show InChI InChI=1S/C27H29N3O/c1-5-20-8-9-23(16-24(20)21-10-12-30(13-11-21)18(2)31)27(3,4)26-15-22-7-6-19(17-28)14-25(22)29-26/h6-10,14-16,29H,5,11-13H2,1-4H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499128
PNG
(CHEMBL3734966)
Show SMILES CCc1ccc(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1cc2ccc(cc2[nH]1)C#N
Show InChI InChI=1S/C27H29N5O/c1-6-19-9-10-22(13-23(19)21-15-29-32(16-21)17-26(33)31(4)5)27(2,3)25-12-20-8-7-18(14-28)11-24(20)30-25/h7-13,15-16,30H,6,17H2,1-5H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499127
PNG
(CHEMBL3735932)
Show SMILES CCc1ccc(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c2cc(ccc2c1C(O)=O)C#N
Show InChI InChI=1S/C28H29N5O3/c1-6-18-8-9-20(12-22(18)19-14-30-33(15-19)16-24(34)32(4)5)28(2,3)26-25(27(35)36)21-10-7-17(13-29)11-23(21)31-26/h7-12,14-15,31H,6,16H2,1-5H3,(H,35,36)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499125
PNG
(CHEMBL3736015)
Show SMILES CCc1ccc(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c2cc(ccc2c1C(=O)OC(C)(C)C)C#N
Show InChI InChI=1S/C32H37N5O3/c1-9-21-11-12-23(15-25(21)22-17-34-37(18-22)19-27(38)36(7)8)32(5,6)29-28(30(39)40-31(2,3)4)24-13-10-20(16-33)14-26(24)35-29/h10-15,17-18,35H,9,19H2,1-8H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50499100
PNG
(CHEMBL3735763)
Show SMILES CCc1ccc(cc1N1CCC(CC1)N1CCOCC1)C(C)(C)c1cc2ccc(cc2[nH]1)C#N
Show InChI InChI=1S/C29H36N4O/c1-4-22-7-8-24(29(2,3)28-18-23-6-5-21(20-30)17-26(23)31-28)19-27(22)33-11-9-25(10-12-33)32-13-15-34-16-14-32/h5-8,17-19,25,31H,4,9-16H2,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrate incubated for 60 mins by ELISA

Eur J Med Chem 105: 39-56 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.005
BindingDB Entry DOI: 10.7270/Q2BV7KM3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%