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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50047524   
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))
BDBM50434621
PNG
(CHEMBL2386796)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2cc(n[nH]2)-c2ccc(NC(=O)Nc3cc(on3)C(C)(C)C)c(C)c2)CC1
Show InChI InChI=1S/C31H38N8O3/c1-20-16-23(10-11-24(20)32-30(41)34-28-18-26(42-37-28)31(2,3)4)25-17-27(36-35-25)33-29(40)22-8-6-21(7-9-22)19-39-14-12-38(5)13-15-39/h6-11,16-18H,12-15,19H2,1-5H3,(H2,32,34,37,41)(H2,33,35,36,40)
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n/an/a 177n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 h...


J Med Chem 59: 3906-19 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00106
BindingDB Entry DOI: 10.7270/Q2Z03B2G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50173123
PNG
(CHEMBL3810133)
Show SMILES CC(C)c1cc(NC(=O)Nc2ccc(cc2C)-c2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)[nH]n2)no1
Show InChI InChI=1S/C30H36N8O3/c1-19(2)26-17-28(36-41-26)33-30(40)31-24-10-9-23(15-20(24)3)25-16-27(35-34-25)32-29(39)22-7-5-21(6-8-22)18-38-13-11-37(4)12-14-38/h5-10,15-17,19H,11-14,18H2,1-4H3,(H2,31,33,36,40)(H2,32,34,35,39)
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n/an/a 402n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 h...


J Med Chem 59: 3906-19 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00106
BindingDB Entry DOI: 10.7270/Q2Z03B2G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50434625
PNG
(CHEMBL2386792)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)[nH]n2)no1
Show InChI InChI=1S/C30H35N7O4/c1-30(2,3)25-19-27(36-41-25)33-29(39)31-22-10-6-20(7-11-22)24-18-26(35-34-24)32-28(38)21-8-12-23(13-9-21)40-17-16-37-14-4-5-15-37/h6-13,18-19H,4-5,14-17H2,1-3H3,(H2,31,33,36,39)(H2,32,34,35,38)
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n/an/a 559n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 h...


J Med Chem 59: 3906-19 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00106
BindingDB Entry DOI: 10.7270/Q2Z03B2G
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50173122
PNG
(CHEMBL3808519)
Show SMILES CCc1cc(NC(=O)Nc2ccc(cc2C)-c2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)[nH]n2)no1
Show InChI InChI=1S/C29H34N8O3/c1-4-23-16-27(35-40-23)32-29(39)30-24-10-9-22(15-19(24)2)25-17-26(34-33-25)31-28(38)21-7-5-20(6-8-21)18-37-13-11-36(3)12-14-37/h5-10,15-17H,4,11-14,18H2,1-3H3,(H2,30,32,35,39)(H2,31,33,34,38)
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n/an/a 805n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 h...


J Med Chem 59: 3906-19 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00106
BindingDB Entry DOI: 10.7270/Q2Z03B2G
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50173120
PNG
(CHEMBL3810070)
Show SMILES CC(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)[nH]n2)no1
Show InChI InChI=1S/C29H34N8O3/c1-19(2)25-17-27(35-40-25)32-29(39)30-23-10-8-21(9-11-23)24-16-26(34-33-24)31-28(38)22-6-4-20(5-7-22)18-37-14-12-36(3)13-15-37/h4-11,16-17,19H,12-15,18H2,1-3H3,(H2,30,32,35,39)(H2,31,33,34,38)
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n/an/a 855n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 h...


J Med Chem 59: 3906-19 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00106
BindingDB Entry DOI: 10.7270/Q2Z03B2G
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50434623
PNG
(CHEMBL2386794)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2cc(n[nH]2)-c2ccc(NC(=O)Nc3cc(on3)C(C)(C)C)cc2)CC1
Show InChI InChI=1S/C30H36N8O3/c1-30(2,3)25-18-27(36-41-25)33-29(40)31-23-11-9-21(10-12-23)24-17-26(35-34-24)32-28(39)22-7-5-20(6-8-22)19-38-15-13-37(4)14-16-38/h5-12,17-18H,13-16,19H2,1-4H3,(H2,31,33,36,40)(H2,32,34,35,39)
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n/an/a 860n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 h...


J Med Chem 59: 3906-19 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00106
BindingDB Entry DOI: 10.7270/Q2Z03B2G
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50173119
PNG
(CHEMBL3809934)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cc(NC(=O)c3ccc(OCCCN4CCCC4)cc3)[nH]n2)no1
Show InChI InChI=1S/C31H37N7O4/c1-31(2,3)26-20-28(37-42-26)34-30(40)32-23-11-7-21(8-12-23)25-19-27(36-35-25)33-29(39)22-9-13-24(14-10-22)41-18-6-17-38-15-4-5-16-38/h7-14,19-20H,4-6,15-18H2,1-3H3,(H2,32,34,37,40)(H2,33,35,36,39)
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n/an/a 1.20E+3n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 h...


J Med Chem 59: 3906-19 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00106
BindingDB Entry DOI: 10.7270/Q2Z03B2G
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50434614
PNG
(CHEMBL2386803)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2cc(n[nH]2)-c2ccc(CNC(=O)Nc3cc(on3)C(C)(C)C)cc2)CC1
Show InChI InChI=1S/C31H38N8O3/c1-31(2,3)26-18-28(37-42-26)34-30(41)32-19-21-5-9-23(10-6-21)25-17-27(36-35-25)33-29(40)24-11-7-22(8-12-24)20-39-15-13-38(4)14-16-39/h5-12,17-18H,13-16,19-20H2,1-4H3,(H2,32,34,37,41)(H2,33,35,36,40)
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n/an/a 4.50E+3n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 h...


J Med Chem 59: 3906-19 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00106
BindingDB Entry DOI: 10.7270/Q2Z03B2G
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50173121
PNG
(CHEMBL3808520)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2cc(n[nH]2)-c2ccc(NC(=O)Nc3cc(C)on3)c(C)c2)CC1
Show InChI InChI=1S/C28H32N8O3/c1-18-14-22(8-9-23(18)29-28(38)31-26-15-19(2)39-34-26)24-16-25(33-32-24)30-27(37)21-6-4-20(5-7-21)17-36-12-10-35(3)11-13-36/h4-9,14-16H,10-13,17H2,1-3H3,(H2,29,31,34,38)(H2,30,32,33,37)
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n/an/a 5.64E+3n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 h...


J Med Chem 59: 3906-19 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00106
BindingDB Entry DOI: 10.7270/Q2Z03B2G
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50173124
PNG
(CHEMBL3809888)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2cc(n[nH]2)-c2ccc(NC(=O)Nc3cccc(F)c3)c(C)c2)CC1
Show InChI InChI=1S/C30H32FN7O2/c1-20-16-23(10-11-26(20)33-30(40)32-25-5-3-4-24(31)17-25)27-18-28(36-35-27)34-29(39)22-8-6-21(7-9-22)19-38-14-12-37(2)13-15-38/h3-11,16-18H,12-15,19H2,1-2H3,(H2,32,33,40)(H2,34,35,36,39)
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n/an/a 6.20E+3n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 h...


J Med Chem 59: 3906-19 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00106
BindingDB Entry DOI: 10.7270/Q2Z03B2G
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50434622
PNG
(CHEMBL2386795)
Show SMILES Cc1cc(ccc1NC(=O)Nc1cc(on1)C(C)(C)C)-c1cc(NC(=O)c2ccc(OCCN3CCOCC3)cc2)[nH]n1
Show InChI InChI=1S/C31H37N7O5/c1-20-17-22(7-10-24(20)32-30(40)34-28-19-26(43-37-28)31(2,3)4)25-18-27(36-35-25)33-29(39)21-5-8-23(9-6-21)42-16-13-38-11-14-41-15-12-38/h5-10,17-19H,11-16H2,1-4H3,(H2,32,34,37,40)(H2,33,35,36,39)
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n/an/a>1.00E+4n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 h...


J Med Chem 59: 3906-19 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00106
BindingDB Entry DOI: 10.7270/Q2Z03B2G
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50434628
PNG
(CHEMBL2386789)
Show SMILES CN1CCN(CC1)c1ccc(cc1)C(=O)Nc1cc(n[nH]1)-c1ccc(NC(=O)Nc2cc(on2)C(C)(C)C)cc1
Show InChI InChI=1S/C29H34N8O3/c1-29(2,3)24-18-26(35-40-24)32-28(39)30-21-9-5-19(6-10-21)23-17-25(34-33-23)31-27(38)20-7-11-22(12-8-20)37-15-13-36(4)14-16-37/h5-12,17-18H,13-16H2,1-4H3,(H2,30,32,35,39)(H2,31,33,34,38)
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n/an/a>1.00E+4n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 h...


J Med Chem 59: 3906-19 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00106
BindingDB Entry DOI: 10.7270/Q2Z03B2G
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50173125
PNG
(CHEMBL3809012)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2cc(n[nH]2)-c2ccc(N)c(C)c2)CC1
Show InChI InChI=1S/C23H28N6O/c1-16-13-19(7-8-20(16)24)21-14-22(27-26-21)25-23(30)18-5-3-17(4-6-18)15-29-11-9-28(2)10-12-29/h3-8,13-14H,9-12,15,24H2,1-2H3,(H2,25,26,27,30)
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n/an/a>1.00E+4n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human ALK (1084 to 1410 residues) expressed in baculovirus infected Sf21 insect cells using polyGlu4:Tyr peptide as substrate after 1 h...


J Med Chem 59: 3906-19 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00106
BindingDB Entry DOI: 10.7270/Q2Z03B2G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)