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Compile Data Set for Download or QSAR

Found 63 hits with Last Name = 'kasahara' and Initial = 'm'   
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
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50524981
PNG
(CHEMBL4562879)
Show SMILES C[C@H](Nc1ccc2ncc(-c3cc(C)n[nH]3)n2n1)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C18H16F2N6/c1-10-7-15(24-23-10)16-9-21-18-6-5-17(25-26(16)18)22-11(2)13-4-3-12(19)8-14(13)20/h3-9,11H,1-2H3,(H,22,25)(H,23,24)/t11-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524985
PNG
(CHEMBL4460367)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)[nH]n3)c2n1)S(C)(=O)=O)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C20H19F2N5O2S/c1-11-8-19(26-25-11)27-10-17(30(3,28)29)15-6-7-18(24-20(15)27)23-12(2)14-5-4-13(21)9-16(14)22/h4-10,12H,1-3H3,(H,23,24)(H,25,26)/t12-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524987
PNG
(CHEMBL4516801)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C(=O)N(C)C)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C21H22FN7O/c1-12-9-19(27-26-12)29-11-16(21(30)28(3)4)15-6-8-18(25-20(15)29)24-13(2)17-7-5-14(22)10-23-17/h5-11,13H,1-4H3,(H,24,25)(H,26,27)/t13-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
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 1.80n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524983
PNG
(CHEMBL4458269)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C1=CCOCC1)c1ccc(F)cn1 |r,t:21|
Show InChI InChI=1S/C23H23FN6O/c1-14-11-22(29-28-14)30-13-19(16-7-9-31-10-8-16)18-4-6-21(27-23(18)30)26-15(2)20-5-3-17(24)12-25-20/h3-7,11-13,15H,8-10H2,1-2H3,(H,26,27)(H,28,29)/t15-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524981
PNG
(CHEMBL4562879)
Show SMILES C[C@H](Nc1ccc2ncc(-c3cc(C)n[nH]3)n2n1)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C18H16F2N6/c1-10-7-15(24-23-10)16-9-21-18-6-5-17(25-26(16)18)22-11(2)13-4-3-12(19)8-14(13)20/h3-9,11H,1-2H3,(H,22,25)(H,23,24)/t11-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524980
PNG
(CHEMBL4437605)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C(=O)N1CCOCC1)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C23H24FN7O2/c1-14-11-21(29-28-14)31-13-18(23(32)30-7-9-33-10-8-30)17-4-6-20(27-22(17)31)26-15(2)19-5-3-16(24)12-25-19/h3-6,11-13,15H,7-10H2,1-2H3,(H,26,27)(H,28,29)/t15-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50524983
PNG
(CHEMBL4458269)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C1=CCOCC1)c1ccc(F)cn1 |r,t:21|
Show InChI InChI=1S/C23H23FN6O/c1-14-11-22(29-28-14)30-13-19(16-7-9-31-10-8-16)18-4-6-21(27-23(18)30)26-15(2)20-5-3-17(24)12-25-20/h3-7,11-13,15H,8-10H2,1-2H3,(H,26,27)(H,28,29)/t15-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524979
PNG
(CHEMBL4440381)
Show SMILES C[C@H](Oc1ccc2c(cn(-c3cc(C)[nH]n3)c2n1)C(=O)N1CCO[C@@H](C)C1)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C24H25FN6O3/c1-14-10-21(29-28-14)31-13-19(24(32)30-8-9-33-15(2)12-30)18-5-7-22(27-23(18)31)34-16(3)20-6-4-17(25)11-26-20/h4-7,10-11,13,15-16H,8-9,12H2,1-3H3,(H,28,29)/t15-,16-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524984
PNG
(CHEMBL4434659)
Show SMILES COCc1cn(-c2cc(C)n[nH]2)c2nc(OC(C)c3ccc(F)cn3)ccc12
Show InChI InChI=1S/C20H20FN5O2/c1-12-8-18(25-24-12)26-10-14(11-27-3)16-5-7-19(23-20(16)26)28-13(2)17-6-4-15(21)9-22-17/h4-10,13H,11H2,1-3H3,(H,24,25)
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n/an/a 3.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524984
PNG
(CHEMBL4434659)
Show SMILES COCc1cn(-c2cc(C)n[nH]2)c2nc(OC(C)c3ccc(F)cn3)ccc12
Show InChI InChI=1S/C20H20FN5O2/c1-12-8-18(25-24-12)26-10-14(11-27-3)16-5-7-19(23-20(16)26)28-13(2)17-6-4-15(21)9-22-17/h4-10,13H,11H2,1-3H3,(H,24,25)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524989
PNG
(CHEMBL4535072)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)[nH]n3)c2n1)S(C)(=O)=O)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C19H19FN6O2S/c1-11-8-18(25-24-11)26-10-16(29(3,27)28)14-5-7-17(23-19(14)26)22-12(2)15-6-4-13(20)9-21-15/h4-10,12H,1-3H3,(H,22,23)(H,24,25)/t12-/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524978
PNG
(CHEMBL4573505)
Show SMILES C[C@@H](Oc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C(=O)N1CCO[C@H](C)C1)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C24H25FN6O3/c1-14-10-21(29-28-14)31-13-19(24(32)30-8-9-33-15(2)12-30)18-5-7-22(27-23(18)31)34-16(3)20-6-4-17(25)11-26-20/h4-7,10-11,13,15-16H,8-9,12H2,1-3H3,(H,28,29)/t15-,16-/m1/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524981
PNG
(CHEMBL4562879)
Show SMILES C[C@H](Nc1ccc2ncc(-c3cc(C)n[nH]3)n2n1)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C18H16F2N6/c1-10-7-15(24-23-10)16-9-21-18-6-5-17(25-26(16)18)22-11(2)13-4-3-12(19)8-14(13)20/h3-9,11H,1-2H3,(H,22,25)(H,23,24)/t11-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mi...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524988
PNG
(CHEMBL4586773)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C(=O)N1CCN(C)CC1)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C24H27FN8O/c1-15-12-22(30-29-15)33-14-19(24(34)32-10-8-31(3)9-11-32)18-5-7-21(28-23(18)33)27-16(2)20-6-4-17(25)13-26-20/h4-7,12-14,16H,8-11H2,1-3H3,(H,27,28)(H,29,30)/t16-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524975
PNG
(CHEMBL4476859)
Show SMILES CC(Oc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C(=O)N1CCOCC1)c1ccc(F)cn1
Show InChI InChI=1S/C23H23FN6O3/c1-14-11-20(28-27-14)30-13-18(23(31)29-7-9-32-10-8-29)17-4-6-21(26-22(17)30)33-15(2)19-5-3-16(24)12-25-19/h3-6,11-13,15H,7-10H2,1-2H3,(H,27,28)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524983
PNG
(CHEMBL4458269)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C1=CCOCC1)c1ccc(F)cn1 |r,t:21|
Show InChI InChI=1S/C23H23FN6O/c1-14-11-22(29-28-14)30-13-19(16-7-9-31-10-8-16)18-4-6-21(27-23(18)30)26-15(2)20-5-3-17(24)12-25-20/h3-7,11-13,15H,8-10H2,1-2H3,(H,26,27)(H,28,29)/t15-/m0/s1
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n/an/a 9.40n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mi...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524977
PNG
(CHEMBL4443254)
Show SMILES CCS(=O)(=O)c1cn(-c2cc(C)[nH]n2)c2nc(N[C@@H](C)c3ccc(F)cn3)ccc12 |r|
Show InChI InChI=1S/C20H21FN6O2S/c1-4-30(28,29)17-11-27(19-9-12(2)25-26-19)20-15(17)6-8-18(24-20)23-13(3)16-7-5-14(21)10-22-16/h5-11,13H,4H2,1-3H3,(H,23,24)(H,25,26)/t13-/m0/s1
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n/an/a 9.60n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50524984
PNG
(CHEMBL4434659)
Show SMILES COCc1cn(-c2cc(C)n[nH]2)c2nc(OC(C)c3ccc(F)cn3)ccc12
Show InChI InChI=1S/C20H20FN5O2/c1-12-8-18(25-24-12)26-10-14(11-27-3)16-5-7-19(23-20(16)26)28-13(2)17-6-4-15(21)9-22-17/h4-10,13H,11H2,1-3H3,(H,24,25)
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50524982
PNG
(CHEMBL4448434)
Show SMILES C[C@H](Nc1ccc2ccn(-c3cc(C)n[nH]3)c2n1)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C19H17F2N5/c1-11-9-18(25-24-11)26-8-7-13-3-6-17(23-19(13)26)22-12(2)15-5-4-14(20)10-16(15)21/h3-10,12H,1-2H3,(H,22,23)(H,24,25)/t12-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524989
PNG
(CHEMBL4535072)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)[nH]n3)c2n1)S(C)(=O)=O)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C19H19FN6O2S/c1-11-8-18(25-24-11)26-10-16(29(3,27)28)14-5-7-17(23-19(14)26)22-12(2)15-6-4-13(20)9-21-15/h4-10,12H,1-3H3,(H,22,23)(H,24,25)/t12-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mi...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524982
PNG
(CHEMBL4448434)
Show SMILES C[C@H](Nc1ccc2ccn(-c3cc(C)n[nH]3)c2n1)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C19H17F2N5/c1-11-9-18(25-24-11)26-8-7-13-3-6-17(23-19(13)26)22-12(2)15-5-4-14(20)10-16(15)21/h3-10,12H,1-2H3,(H,22,23)(H,24,25)/t12-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50524985
PNG
(CHEMBL4460367)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)[nH]n3)c2n1)S(C)(=O)=O)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C20H19F2N5O2S/c1-11-8-19(26-25-11)27-10-17(30(3,28)29)15-6-7-18(24-20(15)27)23-12(2)14-5-4-13(21)9-16(14)22/h4-10,12H,1-3H3,(H,23,24)(H,25,26)/t12-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524987
PNG
(CHEMBL4516801)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C(=O)N(C)C)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C21H22FN7O/c1-12-9-19(27-26-12)29-11-16(21(30)28(3)4)15-6-8-18(25-20(15)29)24-13(2)17-7-5-14(22)10-23-17/h5-11,13H,1-4H3,(H,24,25)(H,26,27)/t13-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mi...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524976
PNG
(CHEMBL4435574)
Show SMILES CC(C)S(=O)(=O)c1cn(-c2cc(C)[nH]n2)c2nc(N[C@@H](C)c3ccc(F)cn3)ccc12 |r|
Show InChI InChI=1S/C21H23FN6O2S/c1-12(2)31(29,30)18-11-28(20-9-13(3)26-27-20)21-16(18)6-8-19(25-21)24-14(4)17-7-5-15(22)10-23-17/h5-12,14H,1-4H3,(H,24,25)(H,26,27)/t14-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524986
PNG
(CHEMBL4516124)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)[nH]n3)c2n1)S(=O)(=O)C1COC1)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C21H21FN6O3S/c1-12-7-20(27-26-12)28-9-18(32(29,30)15-10-31-11-15)16-4-6-19(25-21(16)28)24-13(2)17-5-3-14(22)8-23-17/h3-9,13,15H,10-11H2,1-2H3,(H,24,25)(H,26,27)/t13-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524980
PNG
(CHEMBL4437605)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C(=O)N1CCOCC1)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C23H24FN7O2/c1-14-11-21(29-28-14)31-13-18(23(32)30-7-9-33-10-8-30)17-4-6-20(27-22(17)31)26-15(2)19-5-3-16(24)12-25-19/h3-6,11-13,15H,7-10H2,1-2H3,(H,26,27)(H,28,29)/t15-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mi...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50524979
PNG
(CHEMBL4440381)
Show SMILES C[C@H](Oc1ccc2c(cn(-c3cc(C)[nH]n3)c2n1)C(=O)N1CCO[C@@H](C)C1)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C24H25FN6O3/c1-14-10-21(29-28-14)31-13-19(24(32)30-8-9-33-15(2)12-30)18-5-7-22(27-23(18)31)34-16(3)20-6-4-17(25)11-26-20/h4-7,10-11,13,15-16H,8-9,12H2,1-3H3,(H,28,29)/t15-,16-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human FAK kinase domain (411 to 686 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incubate...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524985
PNG
(CHEMBL4460367)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)[nH]n3)c2n1)S(C)(=O)=O)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C20H19F2N5O2S/c1-11-8-19(26-25-11)27-10-17(30(3,28)29)15-6-7-18(24-20(15)27)23-12(2)14-5-4-13(21)9-16(14)22/h4-10,12H,1-3H3,(H,23,24)(H,25,26)/t12-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mi...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524979
PNG
(CHEMBL4440381)
Show SMILES C[C@H](Oc1ccc2c(cn(-c3cc(C)[nH]n3)c2n1)C(=O)N1CCO[C@@H](C)C1)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C24H25FN6O3/c1-14-10-21(29-28-14)31-13-19(24(32)30-8-9-33-15(2)12-30)18-5-7-22(27-23(18)31)34-16(3)20-6-4-17(25)11-26-20/h4-7,10-11,13,15-16H,8-9,12H2,1-3H3,(H,28,29)/t15-,16-/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mi...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
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 37n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mi...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524977
PNG
(CHEMBL4443254)
Show SMILES CCS(=O)(=O)c1cn(-c2cc(C)[nH]n2)c2nc(N[C@@H](C)c3ccc(F)cn3)ccc12 |r|
Show InChI InChI=1S/C20H21FN6O2S/c1-4-30(28,29)17-11-27(19-9-12(2)25-26-19)20-15(17)6-8-18(24-20)23-13(3)16-7-5-14(21)10-22-16/h5-11,13H,4H2,1-3H3,(H,23,24)(H,25,26)/t13-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mi...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524988
PNG
(CHEMBL4586773)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C(=O)N1CCN(C)CC1)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C24H27FN8O/c1-15-12-22(30-29-15)33-14-19(24(34)32-10-8-31(3)9-11-32)18-5-7-21(28-23(18)33)27-16(2)20-6-4-17(25)13-26-20/h4-7,12-14,16H,8-11H2,1-3H3,(H,27,28)(H,29,30)/t16-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mi...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524978
PNG
(CHEMBL4573505)
Show SMILES C[C@@H](Oc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C(=O)N1CCO[C@H](C)C1)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C24H25FN6O3/c1-14-10-21(29-28-14)31-13-19(24(32)30-8-9-33-15(2)12-30)18-5-7-22(27-23(18)31)34-16(3)20-6-4-17(25)11-26-20/h4-7,10-11,13,15-16H,8-9,12H2,1-3H3,(H,28,29)/t15-,16-/m1/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mi...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50524989
PNG
(CHEMBL4535072)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)[nH]n3)c2n1)S(C)(=O)=O)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C19H19FN6O2S/c1-11-8-18(25-24-11)26-10-16(29(3,27)28)14-5-7-17(23-19(14)26)22-12(2)15-6-4-13(20)9-21-15/h4-10,12H,1-3H3,(H,22,23)(H,24,25)/t12-/m0/s1
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n/an/a 45n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524986
PNG
(CHEMBL4516124)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)[nH]n3)c2n1)S(=O)(=O)C1COC1)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C21H21FN6O3S/c1-12-7-20(27-26-12)28-9-18(32(29,30)15-10-31-11-15)16-4-6-19(25-21(16)28)24-13(2)17-5-3-14(22)8-23-17/h3-9,13,15H,10-11H2,1-2H3,(H,24,25)(H,26,27)/t13-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mi...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524975
PNG
(CHEMBL4476859)
Show SMILES CC(Oc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C(=O)N1CCOCC1)c1ccc(F)cn1
Show InChI InChI=1S/C23H23FN6O3/c1-14-11-20(28-27-14)30-13-18(23(31)29-7-9-32-10-8-29)17-4-6-21(26-22(17)30)33-15(2)19-5-3-16(24)12-25-19/h3-6,11-13,15H,7-10H2,1-2H3,(H,27,28)
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n/an/a 69n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mi...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
Beta-galactosidase


(Bos taurus (Bovine))		BDBM50242067
PNG
(CHEMBL469435 | alpha-1-C-(1,10,13-Trihydroxytridec...)
Show SMILES OCC(O)CCCCC(O)CC(O)CCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C18H37NO8/c20-9-13(24)5-2-1-4-11(22)8-12(23)6-3-7-15(25)16-18(27)17(26)14(10-21)19-16/h11-27H,1-10H2/t11?,12?,13?,14-,15-,16-,17-,18-/m1/s1
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n/an/a 90n/an/an/an/an/an/a



Hokuriku University

Curated by ChEMBL


Assay Description
Inhibition of bovine liver beta-galactosidase by spectrophotometry

J Nat Prod 67: 846-50 (2004)


Article DOI: 10.1021/np0499721
BindingDB Entry DOI: 10.7270/Q2Q52PD8
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50524977
PNG
(CHEMBL4443254)
Show SMILES CCS(=O)(=O)c1cn(-c2cc(C)[nH]n2)c2nc(N[C@@H](C)c3ccc(F)cn3)ccc12 |r|
Show InChI InChI=1S/C20H21FN6O2S/c1-4-30(28,29)17-11-27(19-9-12(2)25-26-19)20-15(17)6-8-18(24-20)23-13(3)16-7-5-14(21)10-22-16/h5-11,13H,4H2,1-3H3,(H,23,24)(H,25,26)/t13-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50524987
PNG
(CHEMBL4516801)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C(=O)N(C)C)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C21H22FN7O/c1-12-9-19(27-26-12)29-11-16(21(30)28(3)4)15-6-8-18(25-20(15)29)24-13(2)17-7-5-14(22)10-23-17/h5-11,13H,1-4H3,(H,24,25)(H,26,27)/t13-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524982
PNG
(CHEMBL4448434)
Show SMILES C[C@H](Nc1ccc2ccn(-c3cc(C)n[nH]3)c2n1)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C19H17F2N5/c1-11-9-18(25-24-11)26-8-7-13-3-6-17(23-19(13)26)22-12(2)15-5-4-14(20)10-16(15)21/h3-10,12H,1-2H3,(H,22,23)(H,24,25)/t12-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mi...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50524988
PNG
(CHEMBL4586773)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C(=O)N1CCN(C)CC1)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C24H27FN8O/c1-15-12-22(30-29-15)33-14-19(24(34)32-10-8-31(3)9-11-32)18-5-7-21(28-23(18)33)27-16(2)20-6-4-17(25)13-26-20/h4-7,12-14,16H,8-11H2,1-3H3,(H,27,28)(H,29,30)/t16-/m0/s1
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n/an/a 250n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524976
PNG
(CHEMBL4435574)
Show SMILES CC(C)S(=O)(=O)c1cn(-c2cc(C)[nH]n2)c2nc(N[C@@H](C)c3ccc(F)cn3)ccc12 |r|
Show InChI InChI=1S/C21H23FN6O2S/c1-12(2)31(29,30)18-11-28(20-9-13(3)26-27-20)21-16(18)6-8-19(25-21)24-14(4)17-7-5-15(22)10-23-17/h5-12,14H,1-4H3,(H,24,25)(H,26,27)/t14-/m0/s1
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n/an/a 270n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mi...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50524986
PNG
(CHEMBL4516124)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)[nH]n3)c2n1)S(=O)(=O)C1COC1)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C21H21FN6O3S/c1-12-7-20(27-26-12)28-9-18(32(29,30)15-10-31-11-15)16-4-6-19(25-21(16)28)24-13(2)17-5-3-14(22)8-23-17/h3-9,13,15H,10-11H2,1-2H3,(H,24,25)(H,26,27)/t13-/m0/s1
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n/an/a 730n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))		BDBM50524990
PNG
(CHEMBL4529040)
Show SMILES C[C@@H](Nc1ccc2ncc(-c3cc(C)n[nH]3)n2n1)c1ccc(F)cc1F |r|
Show InChI InChI=1S/C18H16F2N6/c1-10-7-15(24-23-10)16-9-21-18-6-5-17(25-26(16)18)22-11(2)13-4-3-12(19)8-14(13)20/h3-9,11H,1-2H3,(H,22,25)(H,23,24)/t11-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incuba...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50524980
PNG
(CHEMBL4437605)
Show SMILES C[C@H](Nc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C(=O)N1CCOCC1)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C23H24FN7O2/c1-14-11-21(29-28-14)31-13-18(23(32)30-7-9-33-10-8-30)17-4-6-20(27-22(17)31)26-15(2)19-5-3-16(24)12-25-19/h3-6,11-13,15H,7-10H2,1-2H3,(H,26,27)(H,28,29)/t15-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50524975
PNG
(CHEMBL4476859)
Show SMILES CC(Oc1ccc2c(cn(-c3cc(C)n[nH]3)c2n1)C(=O)N1CCOCC1)c1ccc(F)cn1
Show InChI InChI=1S/C23H23FN6O3/c1-14-11-20(28-27-14)30-13-18(23(31)29-7-9-32-10-8-29)17-4-6-21(26-22(17)30)33-15(2)19-5-3-16(24)12-25-19/h3-6,11-13,15H,7-10H2,1-2H3,(H,27,28)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50524984
PNG
(CHEMBL4434659)
Show SMILES COCc1cn(-c2cc(C)n[nH]2)c2nc(OC(C)c3ccc(F)cn3)ccc12
Show InChI InChI=1S/C20H20FN5O2/c1-12-8-18(25-24-12)26-10-14(11-27-3)16-5-7-19(23-20(16)26)28-13(2)17-6-4-15(21)9-22-17/h4-10,13H,11H2,1-3H3,(H,24,25)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50524976
PNG
(CHEMBL4435574)
Show SMILES CC(C)S(=O)(=O)c1cn(-c2cc(C)[nH]n2)c2nc(N[C@@H](C)c3ccc(F)cn3)ccc12 |r|
Show InChI InChI=1S/C21H23FN6O2S/c1-12(2)31(29,30)18-11-28(20-9-13(3)26-27-20)21-16(18)6-8-19(25-21)24-14(4)17-7-5-15(22)10-23-17/h5-12,14H,1-4H3,(H,24,25)(H,26,27)/t14-/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50524979
PNG
(CHEMBL4440381)
Show SMILES C[C@H](Oc1ccc2c(cn(-c3cc(C)[nH]n3)c2n1)C(=O)N1CCO[C@@H](C)C1)c1ccc(F)cn1 |r|
Show InChI InChI=1S/C24H25FN6O3/c1-14-10-21(29-28-14)31-13-19(24(32)30-8-9-33-15(2)12-30)18-5-7-22(27-23(18)31)34-16(3)20-6-4-17(25)11-26-20/h4-7,10-11,13,15-16H,8-9,12H2,1-3H3,(H,28,29)/t15-,16-/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human TrkA kinase domain (436 to 790 residues) expressed in baculovirus expression system using biotin-poly-GT as...

J Med Chem 62: 4915-4935 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01630
BindingDB Entry DOI: 10.7270/Q2B56P57
More data for this
Ligand-Target Pair
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