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Compile Data Set for Download or QSAR

Found 324 hits with Last Name = 'mcdonald' and Initial = 'nq'   
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))
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 0.400n/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of TRKA G595R mutant (unknown origin)


J Med Chem 62: 1731-1760 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01092
BindingDB Entry DOI: 10.7270/Q29Z986G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153906
PNG
(CHEMBL3775169)
Show SMILES COc1cc2ncnc(Nc3cc(O)c(F)cc3F)c2cc1OC
Show InChI InChI=1S/C16H13F2N3O3/c1-23-14-3-8-11(6-15(14)24-2)19-7-20-16(8)21-12-5-13(22)10(18)4-9(12)17/h3-7,22H,1-2H3,(H,19,20,21)
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n/an/a 0.410n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Coiled-coil domain-containing protein 6


(Homo sapiens (Human))
BDBM50514844
PNG
(CHEMBL4473213)
Show SMILES CC(C)(C)c1cc(NC(=O)Cc2ccc(cc2)-n2cnc3cc(ccc23)-c2ccc(cc2)S(C)(=O)=O)no1
Show InChI InChI=1S/C29H28N4O4S/c1-29(2,3)26-17-27(32-37-26)31-28(34)15-19-5-10-22(11-6-19)33-18-30-24-16-21(9-14-25(24)33)20-7-12-23(13-8-20)38(4,35)36/h5-14,16-18H,15H2,1-4H3,(H,31,32,34)
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n/an/a 0.670n/an/an/an/an/an/a



Universit£ di Napoli "Federico II"

Curated by ChEMBL


Assay Description
Inhibition of CCDC6/RET in human TPC1 cells assessed as reduction in cell proliferation supplemented with fresh medium containing compound for every ...


J Med Chem 63: 4506-4516 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01336
BindingDB Entry DOI: 10.7270/Q2154MD0
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50514844
PNG
(CHEMBL4473213)
Show SMILES CC(C)(C)c1cc(NC(=O)Cc2ccc(cc2)-n2cnc3cc(ccc23)-c2ccc(cc2)S(C)(=O)=O)no1
Show InChI InChI=1S/C29H28N4O4S/c1-29(2,3)26-17-27(32-37-26)31-28(34)15-19-5-10-22(11-6-19)33-18-30-24-16-21(9-14-25(24)33)20-7-12-23(13-8-20)38(4,35)36/h5-14,16-18H,15H2,1-4H3,(H,31,32,34)
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n/an/a 0.670n/an/an/an/an/an/a



Universit£ di Napoli "Federico II"

Curated by ChEMBL


Assay Description
Inhibition of RET isoform 9 M918T mutant in human MZ-CRC-1 cells assessed as reduction in cell proliferation supplemented with fresh medium containin...


J Med Chem 63: 4506-4516 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01336
BindingDB Entry DOI: 10.7270/Q2154MD0
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50514844
PNG
(CHEMBL4473213)
Show SMILES CC(C)(C)c1cc(NC(=O)Cc2ccc(cc2)-n2cnc3cc(ccc23)-c2ccc(cc2)S(C)(=O)=O)no1
Show InChI InChI=1S/C29H28N4O4S/c1-29(2,3)26-17-27(32-37-26)31-28(34)15-19-5-10-22(11-6-19)33-18-30-24-16-21(9-14-25(24)33)20-7-12-23(13-8-20)38(4,35)36/h5-14,16-18H,15H2,1-4H3,(H,31,32,34)
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n/an/a 0.670n/an/an/an/an/an/a



Universit£ di Napoli "Federico II"

Curated by ChEMBL


Assay Description
Inhibition of RET isoform 9 C634W mutant in human TT cells assessed as reduction in cell proliferation supplemented with fresh medium containing comp...


J Med Chem 63: 4506-4516 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01336
BindingDB Entry DOI: 10.7270/Q2154MD0
More data for this
Ligand-Target Pair
Coiled-coil domain-containing protein 6


(Homo sapiens (Human))
BDBM50514844
PNG
(CHEMBL4473213)
Show SMILES CC(C)(C)c1cc(NC(=O)Cc2ccc(cc2)-n2cnc3cc(ccc23)-c2ccc(cc2)S(C)(=O)=O)no1
Show InChI InChI=1S/C29H28N4O4S/c1-29(2,3)26-17-27(32-37-26)31-28(34)15-19-5-10-22(11-6-19)33-18-30-24-16-21(9-14-25(24)33)20-7-12-23(13-8-20)38(4,35)36/h5-14,16-18H,15H2,1-4H3,(H,31,32,34)
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n/an/a 0.670n/an/an/an/an/an/a



Universit£ di Napoli "Federico II"

Curated by ChEMBL


Assay Description
Inhibition of CCDC6/RET in human LC2/ad cells assessed as reduction in cell proliferation supplemented with fresh medium containing compound for ever...


J Med Chem 63: 4506-4516 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01336
BindingDB Entry DOI: 10.7270/Q2154MD0
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM4627
PNG
(5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2...)
Show SMILES COc1cc2ncnc(Nc3cc(O)c(C)cc3F)c2cc1OC
Show InChI InChI=1S/C17H16FN3O3/c1-9-4-11(18)13(6-14(9)22)21-17-10-5-15(23-2)16(24-3)7-12(10)19-8-20-17/h4-8,22H,1-3H3,(H,19,20,21)
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n/an/a 0.75n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50193395
PNG
(Altiratinib | DCC-2701 | DP-5164)
Show SMILES Fc1ccc(NC(=O)C2(CC2)C(=O)Nc2cc(F)c(Oc3ccnc(NC(=O)C4CC4)c3)cc2F)cc1
Show InChI InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34)
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n/an/a 0.850n/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of TRKA (unknown origin)


J Med Chem 62: 1731-1760 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01092
BindingDB Entry DOI: 10.7270/Q29Z986G
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 0.980n/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of TRKA G667C mutant (unknown origin) using poly-EAY peptide as substrate in presence of gamma-33ATP by LanthaScreen assay


J Med Chem 62: 1731-1760 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01092
BindingDB Entry DOI: 10.7270/Q29Z986G
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50514844
PNG
(CHEMBL4473213)
Show SMILES CC(C)(C)c1cc(NC(=O)Cc2ccc(cc2)-n2cnc3cc(ccc23)-c2ccc(cc2)S(C)(=O)=O)no1
Show InChI InChI=1S/C29H28N4O4S/c1-29(2,3)26-17-27(32-37-26)31-28(34)15-19-5-10-22(11-6-19)33-18-30-24-16-21(9-14-25(24)33)20-7-12-23(13-8-20)38(4,35)36/h5-14,16-18H,15H2,1-4H3,(H,31,32,34)
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n/an/a 1n/an/an/an/an/an/a



Universit£ di Napoli "Federico II"

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5'FAM-EPLYW...


J Med Chem 63: 4506-4516 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01336
BindingDB Entry DOI: 10.7270/Q2154MD0
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153979
PNG
(CHEMBL3774904)
Show SMILES COc1cc2ncnc(Nc3cc(O)ccc3F)c2cc1OC
Show InChI InChI=1S/C16H14FN3O3/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-13-5-9(21)3-4-11(13)17/h3-8,21H,1-2H3,(H,18,19,20)
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n/an/a 1.10n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM296429
PNG
(US10112942, Example 163 | US10112942, Example 166 ...)
Show SMILES COc1ccc(CN2C3CC2CN(C3)c2ccc(cn2)-c2cc(OCC(C)(C)O)cn3ncc(C#N)c23)cn1
Show InChI InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincub...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01280
BindingDB Entry DOI: 10.7270/Q24X5CPK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Macrophage-stimulating protein receptor


(Homo sapiens (Human))
BDBM50172078
PNG
(LY-2801653 | Merestinib)
Show SMILES Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)
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n/an/a 1.20n/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of RON (unknown origin) by FISH assay


J Med Chem 62: 1731-1760 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01092
BindingDB Entry DOI: 10.7270/Q29Z986G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))
BDBM50467574
PNG
(MG-516 | MG-91516 | MGCD-516 | MGCD516 | Sitravati...)
Show SMILES COCCNCc1ccc(nc1)-c1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)c2s1
Show InChI InChI=1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42)
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n/an/a 1.5n/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of AXL (unknown origin)


J Med Chem 62: 1731-1760 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01092
BindingDB Entry DOI: 10.7270/Q29Z986G
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50514844
PNG
(CHEMBL4473213)
Show SMILES CC(C)(C)c1cc(NC(=O)Cc2ccc(cc2)-n2cnc3cc(ccc23)-c2ccc(cc2)S(C)(=O)=O)no1
Show InChI InChI=1S/C29H28N4O4S/c1-29(2,3)26-17-27(32-37-26)31-28(34)15-19-5-10-22(11-6-19)33-18-30-24-16-21(9-14-25(24)33)20-7-12-23(13-8-20)38(4,35)36/h5-14,16-18H,15H2,1-4H3,(H,31,32,34)
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Universit£ di Napoli "Federico II"

Curated by ChEMBL


Assay Description
Inhibition of RET isoform 15 M918T mutant (unknown origin) expressed in mouse BAF3 cells assessed as reduction in cell proliferation supplemented wit...


J Med Chem 63: 4506-4516 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01336
BindingDB Entry DOI: 10.7270/Q2154MD0
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50299148
PNG
((S)-1-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)pyrro...)
Show SMILES C[C@]1(CCCN1c1nc(Nc2cc([nH]n2)C2CC2)c2cccn2n1)C(=O)Nc1ccc(F)nc1 |r|
Show InChI InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IR (unknown origin)


J Med Chem 62: 1731-1760 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01092
BindingDB Entry DOI: 10.7270/Q29Z986G
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50514844
PNG
(CHEMBL4473213)
Show SMILES CC(C)(C)c1cc(NC(=O)Cc2ccc(cc2)-n2cnc3cc(ccc23)-c2ccc(cc2)S(C)(=O)=O)no1
Show InChI InChI=1S/C29H28N4O4S/c1-29(2,3)26-17-27(32-37-26)31-28(34)15-19-5-10-22(11-6-19)33-18-30-24-16-21(9-14-25(24)33)20-7-12-23(13-8-20)38(4,35)36/h5-14,16-18H,15H2,1-4H3,(H,31,32,34)
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Universit£ di Napoli "Federico II"

Curated by ChEMBL


Assay Description
Inhibition of RET isoform 15 C634R mutant (unknown origin) expressed in mouse BAF3 cells assessed as reduction in cell proliferation supplemented wit...


J Med Chem 63: 4506-4516 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01336
BindingDB Entry DOI: 10.7270/Q2154MD0
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153902
PNG
(CHEMBL3775557)
Show SMILES COc1cc2ncnc(Nc3c(F)ccc(O)c3F)c2cc1OC
Show InChI InChI=1S/C16H13F2N3O3/c1-23-12-5-8-10(6-13(12)24-2)19-7-20-16(8)21-15-9(17)3-4-11(22)14(15)18/h3-7,22H,1-2H3,(H,19,20,21)
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University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Homo sapiens (Human))
BDBM50299148
PNG
((S)-1-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)pyrro...)
Show SMILES C[C@]1(CCCN1c1nc(Nc2cc([nH]n2)C2CC2)c2cccn2n1)C(=O)Nc1ccc(F)nc1 |r|
Show InChI InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of IGF-1R (unknown origin)


J Med Chem 62: 1731-1760 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01092
BindingDB Entry DOI: 10.7270/Q29Z986G
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 2n/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of TRKA (unknown origin) by FISH assay


J Med Chem 62: 1731-1760 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01092
BindingDB Entry DOI: 10.7270/Q29Z986G
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153903
PNG
(CHEMBL3775336)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(O)c3F)c2cc1OC
Show InChI InChI=1S/C16H13F2N3O3/c1-23-12-5-8-11(6-13(12)24-2)19-7-20-16(8)21-10-4-3-9(17)15(22)14(10)18/h3-7,22H,1-2H3,(H,19,20,21)
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n/an/a 2n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
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



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of TRKA G595R mutant (unknown origin) using poly-EAY peptide as substrate in presence of gamma-33ATP by LanthaScreen assay


J Med Chem 62: 1731-1760 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01092
BindingDB Entry DOI: 10.7270/Q29Z986G
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM4627
PNG
(5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2...)
Show SMILES COc1cc2ncnc(Nc3cc(O)c(C)cc3F)c2cc1OC
Show InChI InChI=1S/C17H16FN3O3/c1-9-4-11(18)13(6-14(9)22)21-17-10-5-15(23-2)16(24-3)7-12(10)19-8-20-17/h4-8,22H,1-3H3,(H,19,20,21)
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n/an/a 2.30n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after ...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153908
PNG
(CHEMBL3774489)
Show SMILES COc1cc2ncnc(Nc3cc(O)ccc3Cl)c2cc1OC
Show InChI InChI=1S/C16H14ClN3O3/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-13-5-9(21)3-4-11(13)17/h3-8,21H,1-2H3,(H,18,19,20)
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n/an/a 2.60n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50154001
PNG
(CHEMBL3775934)
Show SMILES COc1cc2ncnc(Nc3cc(O)cc(F)c3)c2cc1OC
Show InChI InChI=1S/C16H14FN3O3/c1-22-14-6-12-13(7-15(14)23-2)18-8-19-16(12)20-10-3-9(17)4-11(21)5-10/h3-8,21H,1-2H3,(H,18,19,20)
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n/an/a 2.60n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50193395
PNG
(Altiratinib | DCC-2701 | DP-5164)
Show SMILES Fc1ccc(NC(=O)C2(CC2)C(=O)Nc2cc(F)c(Oc3ccnc(NC(=O)C4CC4)c3)cc2F)cc1
Show InChI InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34)
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n/an/a 2.70n/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of cMET (unknown origin)


J Med Chem 62: 1731-1760 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01092
BindingDB Entry DOI: 10.7270/Q29Z986G
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50514844
PNG
(CHEMBL4473213)
Show SMILES CC(C)(C)c1cc(NC(=O)Cc2ccc(cc2)-n2cnc3cc(ccc23)-c2ccc(cc2)S(C)(=O)=O)no1
Show InChI InChI=1S/C29H28N4O4S/c1-29(2,3)26-17-27(32-37-26)31-28(34)15-19-5-10-22(11-6-19)33-18-30-24-16-21(9-14-25(24)33)20-7-12-23(13-8-20)38(4,35)36/h5-14,16-18H,15H2,1-4H3,(H,31,32,34)
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n/an/a 3n/an/an/an/an/an/a



Universit£ di Napoli "Federico II"

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system using peptide ...


J Med Chem 63: 4506-4516 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01336
BindingDB Entry DOI: 10.7270/Q2154MD0
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50396243
PNG
(CHEMBL2172308 | US10370379, Compound TSR-011)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(21.34,-25.87,;19.83,-25.56,;19.35,-24.09,;18.81,-26.7,;17.3,-26.39,;16.27,-27.53,;16.82,-24.92,;15.31,-24.6,;14.83,-23.15,;15.87,-22,;17.37,-22.31,;17.85,-23.77,;15.38,-20.54,;16.29,-19.28,;17.83,-19.27,;18.59,-17.94,;17.81,-16.61,;20.13,-17.93,;20.9,-19.25,;22.44,-19.25,;23.2,-17.91,;24.74,-17.9,;22.42,-16.57,;20.88,-16.59,;15.37,-18.03,;13.9,-18.52,;12.56,-17.76,;11.23,-18.53,;11.23,-20.07,;9.9,-20.84,;8.56,-20.07,;8.56,-18.53,;7.24,-17.76,;5.9,-18.52,;5.9,-20.06,;7.23,-20.84,;4.56,-17.74,;3.79,-16.41,;5.33,-16.4,;3.23,-18.51,;12.56,-20.84,;13.9,-20.07,)|
Show InChI InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+
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n/an/a<3n/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of TRKA (unknown origin)


J Med Chem 62: 1731-1760 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01092
BindingDB Entry DOI: 10.7270/Q29Z986G
More data for this
Ligand-Target Pair
NT-3 growth factor receptor


(Homo sapiens (Human))
BDBM50396243
PNG
(CHEMBL2172308 | US10370379, Compound TSR-011)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(21.34,-25.87,;19.83,-25.56,;19.35,-24.09,;18.81,-26.7,;17.3,-26.39,;16.27,-27.53,;16.82,-24.92,;15.31,-24.6,;14.83,-23.15,;15.87,-22,;17.37,-22.31,;17.85,-23.77,;15.38,-20.54,;16.29,-19.28,;17.83,-19.27,;18.59,-17.94,;17.81,-16.61,;20.13,-17.93,;20.9,-19.25,;22.44,-19.25,;23.2,-17.91,;24.74,-17.9,;22.42,-16.57,;20.88,-16.59,;15.37,-18.03,;13.9,-18.52,;12.56,-17.76,;11.23,-18.53,;11.23,-20.07,;9.9,-20.84,;8.56,-20.07,;8.56,-18.53,;7.24,-17.76,;5.9,-18.52,;5.9,-20.06,;7.23,-20.84,;4.56,-17.74,;3.79,-16.41,;5.33,-16.4,;3.23,-18.51,;12.56,-20.84,;13.9,-20.07,)|
Show InChI InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+
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n/an/a<3n/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of TRKC (unknown origin)


J Med Chem 62: 1731-1760 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01092
BindingDB Entry DOI: 10.7270/Q29Z986G
More data for this
Ligand-Target Pair
BDNF/NT-3 growth factors receptor


(Homo sapiens (Human))
BDBM50396243
PNG
(CHEMBL2172308 | US10370379, Compound TSR-011)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(21.34,-25.87,;19.83,-25.56,;19.35,-24.09,;18.81,-26.7,;17.3,-26.39,;16.27,-27.53,;16.82,-24.92,;15.31,-24.6,;14.83,-23.15,;15.87,-22,;17.37,-22.31,;17.85,-23.77,;15.38,-20.54,;16.29,-19.28,;17.83,-19.27,;18.59,-17.94,;17.81,-16.61,;20.13,-17.93,;20.9,-19.25,;22.44,-19.25,;23.2,-17.91,;24.74,-17.9,;22.42,-16.57,;20.88,-16.59,;15.37,-18.03,;13.9,-18.52,;12.56,-17.76,;11.23,-18.53,;11.23,-20.07,;9.9,-20.84,;8.56,-20.07,;8.56,-18.53,;7.24,-17.76,;5.9,-18.52,;5.9,-20.06,;7.23,-20.84,;4.56,-17.74,;3.79,-16.41,;5.33,-16.4,;3.23,-18.51,;12.56,-20.84,;13.9,-20.07,)|
Show InChI InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+
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n/an/a<3n/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of TRKB (unknown origin)


J Med Chem 62: 1731-1760 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01092
BindingDB Entry DOI: 10.7270/Q29Z986G
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50154249
PNG
(CHEMBL3775879)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(O)c3)c2cc1OC
Show InChI InChI=1S/C16H14FN3O3/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-9-3-4-11(17)13(21)5-9/h3-8,21H,1-2H3,(H,18,19,20)
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n/an/a 3.20n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50154246
PNG
(CHEMBL3774580)
Show SMILES COc1cc2ncnc(Nc3cccc(O)c3O)c2cc1OC
Show InChI InChI=1S/C16H15N3O4/c1-22-13-6-9-11(7-14(13)23-2)17-8-18-16(9)19-10-4-3-5-12(20)15(10)21/h3-8,20-21H,1-2H3,(H,17,18,19)
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n/an/a 3.90n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153895
PNG
(CHEMBL3774953)
Show SMILES COc1cc2ncnc(Nc3c(F)ccc(O)c3Cl)c2cc1OC
Show InChI InChI=1S/C16H13ClFN3O3/c1-23-12-5-8-10(6-13(12)24-2)19-7-20-16(8)21-15-9(18)3-4-11(22)14(15)17/h3-7,22H,1-2H3,(H,19,20,21)
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n/an/a 3.90n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
BDNF/NT-3 growth factors receptor


(Homo sapiens (Human))
BDBM50299148
PNG
((S)-1-(4-(5-cyclopropyl-1H-pyrazol-3-ylamino)pyrro...)
Show SMILES C[C@]1(CCCN1c1nc(Nc2cc([nH]n2)C2CC2)c2cccn2n1)C(=O)Nc1ccc(F)nc1 |r|
Show InChI InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of TRKB (unknown origin)


J Med Chem 62: 1731-1760 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01092
BindingDB Entry DOI: 10.7270/Q29Z986G
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50514844
PNG
(CHEMBL4473213)
Show SMILES CC(C)(C)c1cc(NC(=O)Cc2ccc(cc2)-n2cnc3cc(ccc23)-c2ccc(cc2)S(C)(=O)=O)no1
Show InChI InChI=1S/C29H28N4O4S/c1-29(2,3)26-17-27(32-37-26)31-28(34)15-19-5-10-22(11-6-19)33-18-30-24-16-21(9-14-25(24)33)20-7-12-23(13-8-20)38(4,35)36/h5-14,16-18H,15H2,1-4H3,(H,31,32,34)
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n/an/a 4.20n/an/an/an/an/an/a



Universit£ di Napoli "Federico II"

Curated by ChEMBL


Assay Description
Inhibition of RET isoform 9 C634R mutant (unknown origin) expressed in mouse NIH/3T3 cells assessed as reduction in cell proliferation supplemented w...


J Med Chem 63: 4506-4516 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01336
BindingDB Entry DOI: 10.7270/Q2154MD0
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM4622
PNG
(3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol | An...)
Show SMILES COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC
Show InChI InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)
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n/an/a 4.5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
BDNF/NT-3 growth factors receptor


(Homo sapiens (Human))
BDBM50193395
PNG
(Altiratinib | DCC-2701 | DP-5164)
Show SMILES Fc1ccc(NC(=O)C2(CC2)C(=O)Nc2cc(F)c(Oc3ccnc(NC(=O)C4CC4)c3)cc2F)cc1
Show InChI InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34)
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n/an/a 4.60n/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of TRKB (unknown origin)


J Med Chem 62: 1731-1760 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01092
BindingDB Entry DOI: 10.7270/Q29Z986G
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM26477
PNG
(5-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylph...)
Show SMILES COc1cc2ncnc(Nc3ccc(C)c(O)c3)c2cc1OC
Show InChI InChI=1S/C17H17N3O3/c1-10-4-5-11(6-14(10)21)20-17-12-7-15(22-2)16(23-3)8-13(12)18-9-19-17/h4-9,21H,1-3H3,(H,18,19,20)
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n/an/a 4.60n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50172078
PNG
(LY-2801653 | Merestinib)
Show SMILES Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1
Show InChI InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)
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n/an/a 4.70n/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of cMET (unknown origin) by FISH assay


J Med Chem 62: 1731-1760 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01092
BindingDB Entry DOI: 10.7270/Q29Z986G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153901
PNG
(CHEMBL3775511)
Show SMILES COc1cc2ncnc(Nc3c(Cl)ccc(O)c3F)c2cc1OC
Show InChI InChI=1S/C16H13ClFN3O3/c1-23-12-5-8-10(6-13(12)24-2)19-7-20-16(8)21-15-9(17)3-4-11(22)14(15)18/h3-7,22H,1-2H3,(H,19,20,21)
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n/an/a 4.80n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50153905
PNG
(CHEMBL3775190)
Show SMILES COc1cc2ncnc(Nc3cc(O)c(Cl)cc3Cl)c2cc1OC
Show InChI InChI=1S/C16H13Cl2N3O3/c1-23-14-3-8-11(6-15(14)24-2)19-7-20-16(8)21-12-5-13(22)10(18)4-9(12)17/h3-7,22H,1-2H3,(H,19,20,21)
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n/an/a 5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addi...


Eur J Med Chem 112: 20-32 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.039
BindingDB Entry DOI: 10.7270/Q27W6F1V
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50467574
PNG
(MG-516 | MG-91516 | MGCD-516 | MGCD516 | Sitravati...)
Show SMILES COCCNCc1ccc(nc1)-c1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)c2s1
Show InChI InChI=1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42)
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n/an/a 5n/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of TRKA (unknown origin)


J Med Chem 62: 1731-1760 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01092
BindingDB Entry DOI: 10.7270/Q29Z986G
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50467574
PNG
(MG-516 | MG-91516 | MGCD-516 | MGCD516 | Sitravati...)
Show SMILES COCCNCc1ccc(nc1)-c1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)c2s1
Show InChI InChI=1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42)
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n/an/a 5n/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin)


J Med Chem 62: 1731-1760 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01092
BindingDB Entry DOI: 10.7270/Q29Z986G
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50585629
PNG
(CHEMBL5087283)
Show SMILES CC(C)c1ccc(NC(=O)Cc2ccc(Nc3nc(Nc4cc(C)n[nH]4)cc(n3)N3CCN(C)CC3)cc2)cc1
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n/an/a 5.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincub...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01280
BindingDB Entry DOI: 10.7270/Q24X5CPK
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50585635
PNG
(CHEMBL5074882)
Show SMILES C[C@H](NC(=O)Cc1ccc(Nc2nc(Nc3cc(C)n[nH]3)cc(n2)N2CCN(C)CC2)cc1)c1ccccc1 |r|
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n/an/a 5.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincub...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01280
BindingDB Entry DOI: 10.7270/Q24X5CPK
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50585640
PNG
(CHEMBL5080296)
Show SMILES Cc1cc(Nc2cc(nc(Nc3ccc(CC(=O)NCc4cccc(F)c4)cc3)n2)N2CCN(CCO)CC2)[nH]n1
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n/an/a 5.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincub...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01280
BindingDB Entry DOI: 10.7270/Q24X5CPK
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50585633
PNG
(CHEMBL5073804)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Nc2ccc(CC(=O)NCc3cccc(F)c3)cc2)n1
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n/an/a 6n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincub...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01280
BindingDB Entry DOI: 10.7270/Q24X5CPK
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50467574
PNG
(MG-516 | MG-91516 | MGCD-516 | MGCD516 | Sitravati...)
Show SMILES COCCNCc1ccc(nc1)-c1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)c2s1
Show InChI InChI=1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42)
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n/an/a 6n/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of cKIT (unknown origin)


J Med Chem 62: 1731-1760 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01092
BindingDB Entry DOI: 10.7270/Q29Z986G
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50585632
PNG
(CHEMBL5070593)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Nc2ccc(CC(=O)Nc3cccc(F)c3)cc2)n1
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n/an/a 6.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincub...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01280
BindingDB Entry DOI: 10.7270/Q24X5CPK
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50585631
PNG
(CHEMBL5078090)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Nc2ccc(CC(=O)Nc3ccc(F)cc3)cc2)n1
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n/an/a 6.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincub...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01280
BindingDB Entry DOI: 10.7270/Q24X5CPK
More data for this
Ligand-Target Pair
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