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PubMed code 31569004

Compile data set for download or QSAR
Found 18 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
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))		BDBM50529030
PNG
(CHEMBL4559485)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1ccn(CCN(C)C)c(=O)c1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C22H23Cl2FN4O2/c1-13(20-16(23)4-5-17(25)21(20)24)31-18-10-15(12-27-22(18)26)14-6-7-29(19(30)11-14)9-8-28(2)3/h4-7,10-13H,8-9H2,1-3H3,(H2,26,27)/t13-/m1/s1
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n/an/a 2.30n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ROS (1883 to 2347 residues) expressed in baculovirus expression system using IRS1 as substrate ...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111734
BindingDB Entry DOI: 10.7270/Q2T15740
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(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 6.5n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ROS (1883 to 2347 residues) expressed in baculovirus expression system using IRS1 as substrate ...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111734
BindingDB Entry DOI: 10.7270/Q2T15740
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50529031
PNG
(CHEMBL4437893)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cc[nH]c(=O)c1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C18H14Cl2FN3O2/c1-9(16-12(19)2-3-13(21)17(16)20)26-14-6-11(8-24-18(14)22)10-4-5-23-15(25)7-10/h2-9H,1H3,(H2,22,24)(H,23,25)/t9-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues) expressed in baculovirus expression system using Srctide as substra...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111734
BindingDB Entry DOI: 10.7270/Q2T15740
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50529030
PNG
(CHEMBL4559485)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1ccn(CCN(C)C)c(=O)c1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C22H23Cl2FN4O2/c1-13(20-16(23)4-5-17(25)21(20)24)31-18-10-15(12-27-22(18)26)14-6-7-29(19(30)11-14)9-8-28(2)3/h4-7,10-13H,8-9H2,1-3H3,(H2,26,27)/t13-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues) expressed in baculovirus expression system using Srctide as substra...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111734
BindingDB Entry DOI: 10.7270/Q2T15740
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50529032
PNG
(CHEMBL4454858)
Show SMILES CCn1ccc(cc1=O)-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1 |r|
Show InChI InChI=1S/C20H18Cl2FN3O2/c1-3-26-7-6-12(9-17(26)27)13-8-16(20(24)25-10-13)28-11(2)18-14(21)4-5-15(23)19(18)22/h4-11H,3H2,1-2H3,(H2,24,25)/t11-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues) expressed in baculovirus expression system using Srctide as substra...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111734
BindingDB Entry DOI: 10.7270/Q2T15740
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50529033
PNG
(CHEMBL4586704)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1ccn(C)c(=O)c1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C19H16Cl2FN3O2/c1-10(17-13(20)3-4-14(22)18(17)21)27-15-7-12(9-24-19(15)23)11-5-6-25(2)16(26)8-11/h3-10H,1-2H3,(H2,23,24)/t10-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues) expressed in baculovirus expression system using Srctide as substra...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111734
BindingDB Entry DOI: 10.7270/Q2T15740
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50529030
PNG
(CHEMBL4559485)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1ccn(CCN(C)C)c(=O)c1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C22H23Cl2FN4O2/c1-13(20-16(23)4-5-17(25)21(20)24)31-18-10-15(12-27-22(18)26)14-6-7-29(19(30)11-14)9-8-28(2)3/h4-7,10-13H,8-9H2,1-3H3,(H2,26,27)/t13-/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ALK G1202R mutant (1058 to 1620 residues) expressed in baculovirus expression system using Srct...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111734
BindingDB Entry DOI: 10.7270/Q2T15740
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 30n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues) expressed in baculovirus expression system using Srctide as substra...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111734
BindingDB Entry DOI: 10.7270/Q2T15740
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50529031
PNG
(CHEMBL4437893)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cc[nH]c(=O)c1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C18H14Cl2FN3O2/c1-9(16-12(19)2-3-13(21)17(16)20)26-14-6-11(8-24-18(14)22)10-4-5-23-15(25)7-10/h2-9H,1H3,(H2,22,24)(H,23,25)/t9-/m1/s1
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n/an/a 43n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ALK G1202R mutant (1058 to 1620 residues) expressed in baculovirus expression system using Srct...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111734
BindingDB Entry DOI: 10.7270/Q2T15740
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50529029
PNG
(CHEMBL4537507)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1ccn(Cc2ccccc2)c(=O)c1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C25H20Cl2FN3O2/c1-15(23-19(26)7-8-20(28)24(23)27)33-21-11-18(13-30-25(21)29)17-9-10-31(22(32)12-17)14-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H2,29,30)/t15-/m1/s1
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n/an/a 43n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues) expressed in baculovirus expression system using Srctide as substra...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111734
BindingDB Entry DOI: 10.7270/Q2T15740
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50529033
PNG
(CHEMBL4586704)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1ccn(C)c(=O)c1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C19H16Cl2FN3O2/c1-10(17-13(20)3-4-14(22)18(17)21)27-15-7-12(9-24-19(15)23)11-5-6-25(2)16(26)8-11/h3-10H,1-2H3,(H2,23,24)/t10-/m1/s1
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n/an/a 44n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ALK G1202R mutant (1058 to 1620 residues) expressed in baculovirus expression system using Srct...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111734
BindingDB Entry DOI: 10.7270/Q2T15740
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50529030
PNG
(CHEMBL4559485)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1ccn(CCN(C)C)c(=O)c1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C22H23Cl2FN4O2/c1-13(20-16(23)4-5-17(25)21(20)24)31-18-10-15(12-27-22(18)26)14-6-7-29(19(30)11-14)9-8-28(2)3/h4-7,10-13H,8-9H2,1-3H3,(H2,26,27)/t13-/m1/s1
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n/an/a 45n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ALK L1196M mutant (1058 to 1620 residues) expressed in baculovirus expression system using Srct...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111734
BindingDB Entry DOI: 10.7270/Q2T15740
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50529031
PNG
(CHEMBL4437893)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cc[nH]c(=O)c1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C18H14Cl2FN3O2/c1-9(16-12(19)2-3-13(21)17(16)20)26-14-6-11(8-24-18(14)22)10-4-5-23-15(25)7-10/h2-9H,1H3,(H2,22,24)(H,23,25)/t9-/m1/s1
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n/an/a 66n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ALK L1196M mutant (1058 to 1620 residues) expressed in baculovirus expression system using Srct...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111734
BindingDB Entry DOI: 10.7270/Q2T15740
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50529033
PNG
(CHEMBL4586704)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1ccn(C)c(=O)c1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C19H16Cl2FN3O2/c1-10(17-13(20)3-4-14(22)18(17)21)27-15-7-12(9-24-19(15)23)11-5-6-25(2)16(26)8-11/h3-10H,1-2H3,(H2,23,24)/t10-/m1/s1
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n/an/a 85n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ALK L1196M mutant (1058 to 1620 residues) expressed in baculovirus expression system using Srct...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111734
BindingDB Entry DOI: 10.7270/Q2T15740
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50529032
PNG
(CHEMBL4454858)
Show SMILES CCn1ccc(cc1=O)-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1 |r|
Show InChI InChI=1S/C20H18Cl2FN3O2/c1-3-26-7-6-12(9-17(26)27)13-8-16(20(24)25-10-13)28-11(2)18-14(21)4-5-15(23)19(18)22/h4-11H,3H2,1-2H3,(H2,24,25)/t11-/m1/s1
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Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ALK L1196M mutant (1058 to 1620 residues) expressed in baculovirus expression system using Srct...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111734
BindingDB Entry DOI: 10.7270/Q2T15740
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 366n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ALK L1196M mutant (1058 to 1620 residues) expressed in baculovirus expression system using Srct...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111734
BindingDB Entry DOI: 10.7270/Q2T15740
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50529029
PNG
(CHEMBL4537507)
Show SMILES C[C@@H](Oc1cc(cnc1N)-c1ccn(Cc2ccccc2)c(=O)c1)c1c(Cl)ccc(F)c1Cl |r|
Show InChI InChI=1S/C25H20Cl2FN3O2/c1-15(23-19(26)7-8-20(28)24(23)27)33-21-11-18(13-30-25(21)29)17-9-10-31(22(32)12-17)14-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H2,29,30)/t15-/m1/s1
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n/an/a 393n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ALK L1196M mutant (1058 to 1620 residues) expressed in baculovirus expression system using Srct...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111734
BindingDB Entry DOI: 10.7270/Q2T15740
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>500n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged ALK G1202R mutant (1058 to 1620 residues) expressed in baculovirus expression system using Srct...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111734
BindingDB Entry DOI: 10.7270/Q2T15740
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
* indicates data uncertainty>20%