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Compile Data Set for Download or QSAR

Found 71 hits Enz. Inhib. hit(s) with all data for entry = 50014941   
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
NT-3 growth factor receptor


(Homo sapiens (Human))
BDBM374727
PNG
((7S,13R)-11-fluoro-7,13-dimethyl-6,7,13,14- tetrah...)
Show SMILES C[C@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23 |r|
Show InChI InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
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n/an/a 0.0100n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TrKC (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
BDNF/NT-3 growth factors receptor


(Homo sapiens (Human))
BDBM374727
PNG
((7S,13R)-11-fluoro-7,13-dimethyl-6,7,13,14- tetrah...)
Show SMILES C[C@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23 |r|
Show InChI InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
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n/an/a 0.0500n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human TRKB using poly[Glu:Tyr] (4:1) as substrate by [gamma-33P]-ATP assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM374727
PNG
((7S,13R)-11-fluoro-7,13-dimethyl-6,7,13,14- tetrah...)
Show SMILES C[C@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23 |r|
Show InChI InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
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n/an/a 0.0700n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human ROS1 using KKKSPGEYVNIEFG as substrate in presence of ATP by radiometric HotSpot kinase assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
NT-3 growth factor receptor


(Homo sapiens (Human))
BDBM374727
PNG
((7S,13R)-11-fluoro-7,13-dimethyl-6,7,13,14- tetrah...)
Show SMILES C[C@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23 |r|
Show InChI InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human TRKC using poly[Glu:Tyr] (4:1) as substrate by [gamma-33P]-ATP assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM374727
PNG
((7S,13R)-11-fluoro-7,13-dimethyl-6,7,13,14- tetrah...)
Show SMILES C[C@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23 |r|
Show InChI InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
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n/an/a 0.170n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ROS1 (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
NT-3 growth factor receptor


(Homo sapiens (Human))
BDBM50581357
PNG
(CHEMBL5093999)
Show SMILES Fc1cnc2OCC3(CC3)NC(=O)c3cnn4ccc(nc34)N3CCCC[C@@H]3c2c1 |r|
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TBA

Assay Description
Inhibition of TrKC (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
NT-3 growth factor receptor


(Homo sapiens (Human))
BDBM50581355
PNG
(CHEMBL5070835)
Show SMILES Fc1cnc2OCC3(CC3)NC(=O)c3cnn4ccc(nc34)N3CCNC[C@@H]3c2c1 |r|
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TBA

Assay Description
Inhibition of TrKC (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
NT-3 growth factor receptor


(Homo sapiens (Human))
BDBM50581356
PNG
(CHEMBL5080010)
Show SMILES Fc1cnc2OCC3(CC3)NC(=O)c3cnn4ccc(nc34)N3CCOC[C@@H]3c2c1 |r|
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TBA

Assay Description
Inhibition of TrKC (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50581357
PNG
(CHEMBL5093999)
Show SMILES Fc1cnc2OCC3(CC3)NC(=O)c3cnn4ccc(nc34)N3CCCC[C@@H]3c2c1 |r|
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TBA

Assay Description
Inhibition of ROS1 (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
NT-3 growth factor receptor


(Homo sapiens (Human))
BDBM50507492
PNG
(Loxo-195 | Selitrectinib | US10966985, Compound 33...)
Show SMILES C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(C(=O)N1)c3n2
Show InChI InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1
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TBA

Assay Description
Inhibition of TrKC (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50581357
PNG
(CHEMBL5093999)
Show SMILES Fc1cnc2OCC3(CC3)NC(=O)c3cnn4ccc(nc34)N3CCCC[C@@H]3c2c1 |r|
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n/an/a 0.700n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TrKA G667C mutant (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM374727
PNG
((7S,13R)-11-fluoro-7,13-dimethyl-6,7,13,14- tetrah...)
Show SMILES C[C@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23 |r|
Show InChI InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
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n/an/a 0.830n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human TRKA using poly[Glu:Tyr] (4:1) as substrate by [gamma-33P]-ATP assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM158154
PNG
(US10081622, Compound 11 | US10370379, Entrectinib ...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TrkA (unknown origin) by radiometric assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50581356
PNG
(CHEMBL5080010)
Show SMILES Fc1cnc2OCC3(CC3)NC(=O)c3cnn4ccc(nc34)N3CCOC[C@@H]3c2c1 |r|
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TBA

Assay Description
Inhibition of ROS1 (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM374727
PNG
((7S,13R)-11-fluoro-7,13-dimethyl-6,7,13,14- tetrah...)
Show SMILES C[C@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23 |r|
Show InChI InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
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TBA

Assay Description
Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate by [gamma-33P]-ATP assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM374727
PNG
((7S,13R)-11-fluoro-7,13-dimethyl-6,7,13,14- tetrah...)
Show SMILES C[C@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23 |r|
Show InChI InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
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TBA

Assay Description
Inhibition of human wild type ALK using poly[Glu:Tyr] (4:1) as substrate by [gamma-33P]-ATP assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
NT-3 growth factor receptor


(Homo sapiens (Human))
BDBM50507492
PNG
(Loxo-195 | Selitrectinib | US10966985, Compound 33...)
Show SMILES C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(C(=O)N1)c3n2
Show InChI InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1
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TBA

Assay Description
Inhibition of wild-type TrKC (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
BDNF/NT-3 growth factors receptor


(Homo sapiens (Human))
BDBM50507492
PNG
(Loxo-195 | Selitrectinib | US10966985, Compound 33...)
Show SMILES C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(C(=O)N1)c3n2
Show InChI InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1
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TBA

Assay Description
Inhibition of wild-type TrKB (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50507492
PNG
(Loxo-195 | Selitrectinib | US10966985, Compound 33...)
Show SMILES C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(C(=O)N1)c3n2
Show InChI InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1
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TBA

Assay Description
Inhibition of wild-type TrKA (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50507492
PNG
(Loxo-195 | Selitrectinib | US10966985, Compound 33...)
Show SMILES C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(C(=O)N1)c3n2
Show InChI InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1
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TBA

Assay Description
Inhibition of ROS1 (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM50581355
PNG
(CHEMBL5070835)
Show SMILES Fc1cnc2OCC3(CC3)NC(=O)c3cnn4ccc(nc34)N3CCNC[C@@H]3c2c1 |r|
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TBA

Assay Description
Inhibition of ROS1 (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM374727
PNG
((7S,13R)-11-fluoro-7,13-dimethyl-6,7,13,14- tetrah...)
Show SMILES C[C@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23 |r|
Show InChI InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TrKA G595R mutant (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50581355
PNG
(CHEMBL5070835)
Show SMILES Fc1cnc2OCC3(CC3)NC(=O)c3cnn4ccc(nc34)N3CCNC[C@@H]3c2c1 |r|
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n/an/a 1.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TrKA G667C mutant (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50507492
PNG
(Loxo-195 | Selitrectinib | US10966985, Compound 33...)
Show SMILES C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(C(=O)N1)c3n2
Show InChI InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TrKA G595R mutant (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50581357
PNG
(CHEMBL5093999)
Show SMILES Fc1cnc2OCC3(CC3)NC(=O)c3cnn4ccc(nc34)N3CCCC[C@@H]3c2c1 |r|
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n/an/a 2.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TrKA G595R mutant (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50581356
PNG
(CHEMBL5080010)
Show SMILES Fc1cnc2OCC3(CC3)NC(=O)c3cnn4ccc(nc34)N3CCOC[C@@H]3c2c1 |r|
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n/an/a 2.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TrKA G667C mutant (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM374727
PNG
((7S,13R)-11-fluoro-7,13-dimethyl-6,7,13,14- tetrah...)
Show SMILES C[C@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23 |r|
Show InChI InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ALK (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50581356
PNG
(CHEMBL5080010)
Show SMILES Fc1cnc2OCC3(CC3)NC(=O)c3cnn4ccc(nc34)N3CCOC[C@@H]3c2c1 |r|
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n/an/a 2.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TrKA (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM374727
PNG
((7S,13R)-11-fluoro-7,13-dimethyl-6,7,13,14- tetrah...)
Show SMILES C[C@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23 |r|
Show InChI InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TrKA (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
BDNF/NT-3 growth factors receptor


(Homo sapiens (Human))
BDBM158154
PNG
(US10081622, Compound 11 | US10370379, Entrectinib ...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TrkB (unknown origin) by radiometric assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50581357
PNG
(CHEMBL5093999)
Show SMILES Fc1cnc2OCC3(CC3)NC(=O)c3cnn4ccc(nc34)N3CCCC[C@@H]3c2c1 |r|
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n/an/a 3.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TrKA (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50581356
PNG
(CHEMBL5080010)
Show SMILES Fc1cnc2OCC3(CC3)NC(=O)c3cnn4ccc(nc34)N3CCOC[C@@H]3c2c1 |r|
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n/an/a 3.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TrKA G595R mutant (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50581355
PNG
(CHEMBL5070835)
Show SMILES Fc1cnc2OCC3(CC3)NC(=O)c3cnn4ccc(nc34)N3CCNC[C@@H]3c2c1 |r|
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n/an/a 4.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TrKA (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
NT-3 growth factor receptor


(Homo sapiens (Human))
BDBM158154
PNG
(US10081622, Compound 11 | US10370379, Entrectinib ...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TrkC (unknown origin) by radiometric assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
BDNF/NT-3 growth factors receptor


(Homo sapiens (Human))
BDBM136597
PNG
(US10005783, 14 | US10047097, 14 | US10774085, Exam...)
Show SMILES O[C@H]1CCN(C1)C(=O)Nc1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1F |r|
Show InChI InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TrkB (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
NT-3 growth factor receptor


(Homo sapiens (Human))
BDBM136597
PNG
(US10005783, 14 | US10047097, 14 | US10774085, Exam...)
Show SMILES O[C@H]1CCN(C1)C(=O)Nc1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1F |r|
Show InChI InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1
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TBA

Assay Description
Inhibition of TrkC (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM136597
PNG
(US10005783, 14 | US10047097, 14 | US10774085, Exam...)
Show SMILES O[C@H]1CCN(C1)C(=O)Nc1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1F |r|
Show InChI InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TrkA (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50507492
PNG
(Loxo-195 | Selitrectinib | US10966985, Compound 33...)
Show SMILES C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(C(=O)N1)c3n2
Show InChI InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1
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n/an/a 6.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TrKA G595R mutant (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50507492
PNG
(Loxo-195 | Selitrectinib | US10966985, Compound 33...)
Show SMILES C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(C(=O)N1)c3n2
Show InChI InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1
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n/an/a 6.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TrKA (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM158154
PNG
(US10081622, Compound 11 | US10370379, Entrectinib ...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ALK (unknown origin) by radiometric assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM374727
PNG
((7S,13R)-11-fluoro-7,13-dimethyl-6,7,13,14- tetrah...)
Show SMILES C[C@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23 |r|
Show InChI InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
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n/an/a 8.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TrKA G667C mutant (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50581355
PNG
(CHEMBL5070835)
Show SMILES Fc1cnc2OCC3(CC3)NC(=O)c3cnn4ccc(nc34)N3CCNC[C@@H]3c2c1 |r|
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n/an/a 9.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TrKA G595R mutant (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50507492
PNG
(Loxo-195 | Selitrectinib | US10966985, Compound 33...)
Show SMILES C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(C(=O)N1)c3n2
Show InChI InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1
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n/an/a 9.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TrKA G667C mutant (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM158154
PNG
(US10081622, Compound 11 | US10370379, Entrectinib ...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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Article
PubMed
n/an/a 12n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ROS1 (unknown origin) by radiometric assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50581357
PNG
(CHEMBL5093999)
Show SMILES Fc1cnc2OCC3(CC3)NC(=O)c3cnn4ccc(nc34)N3CCCC[C@@H]3c2c1 |r|
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n/an/a 19n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ALK (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50581362
PNG
(CHEMBL5091992)
Show SMILES C[C@@H]1COc2ncc(F)cc2C23CC2CCN3c2ccn3ncc(C(=O)N1)c3n2 |r|
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n/an/a 68n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TrKA (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50581355
PNG
(CHEMBL5070835)
Show SMILES Fc1cnc2OCC3(CC3)NC(=O)c3cnn4ccc(nc34)N3CCNC[C@@H]3c2c1 |r|
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n/an/a 89n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ALK (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50507492
PNG
(Loxo-195 | Selitrectinib | US10966985, Compound 33...)
Show SMILES C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(C(=O)N1)c3n2
Show InChI InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1
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n/an/a 110n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TrKA G667C mutant (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50581356
PNG
(CHEMBL5080010)
Show SMILES Fc1cnc2OCC3(CC3)NC(=O)c3cnn4ccc(nc34)N3CCOC[C@@H]3c2c1 |r|
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PubMed
n/an/a 182n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ALK (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50507492
PNG
(Loxo-195 | Selitrectinib | US10966985, Compound 33...)
Show SMILES C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(C(=O)N1)c3n2
Show InChI InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1
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n/an/a 274n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ALK (unknown origin) incubated for 120 mins in presence of 33P-ATP


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00712
BindingDB Entry DOI: 10.7270/Q27W6H3K
More data for this
Ligand-Target Pair
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