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Compile Data Set for Download or QSAR

Found 639 hits with Last Name = 'frett' and Initial = 'b'   
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
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50021574
PNG
(BMS-907351 | CABOZANTINIB | CHEBI:72317 | Cabomety...)
Show SMILES COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OC
Show InChI InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)
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n/an/a 0.0350n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02167
BindingDB Entry DOI: 10.7270/Q22R3WQ4
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50021574
PNG
(BMS-907351 | CABOZANTINIB | CHEBI:72317 | Cabomety...)
Show SMILES COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OC
Show InChI InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02167
BindingDB Entry DOI: 10.7270/Q22R3WQ4
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50595124
PNG
(CHEBI:49960 | Caprelsa | GNF-PF-2188 | NSC-744325 ...)
Show SMILES COc1cc2c(cc1OCC1CCN(C)CC1)[nH]cn\c2=N/c1ccc(Br)cc1F
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n/an/a 0.0400n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02167
BindingDB Entry DOI: 10.7270/Q22R3WQ4
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 3


(Homo sapiens (Human))
BDBM50595124
PNG
(CHEBI:49960 | Caprelsa | GNF-PF-2188 | NSC-744325 ...)
Show SMILES COc1cc2c(cc1OCC1CCN(C)CC1)[nH]cn\c2=N/c1ccc(Br)cc1F
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02167
BindingDB Entry DOI: 10.7270/Q22R3WQ4
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50595124
PNG
(CHEBI:49960 | Caprelsa | GNF-PF-2188 | NSC-744325 ...)
Show SMILES COc1cc2c(cc1OCC1CCN(C)CC1)[nH]cn\c2=N/c1ccc(Br)cc1F
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02167
BindingDB Entry DOI: 10.7270/Q22R3WQ4
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM144315
PNG
(Gilteritinib | US11512074, Example T-9 | US8969336...)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(CC3)N3CCN(C)CC3)c(OC)c2)nc1NC1CCOCC1
Show InChI InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)
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n/an/a 0.290n/an/an/an/an/an/a


TBA

Assay Description
Blocking activity against Beta-2 adrenergic receptor in guinea pig tracheal strips


Citation and Details
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50601766
PNG
(CHEMBL5171764)
Show SMILES COC1(CCC(CC1)c1nc(C)cc(Nc2cc(C)[nH]n2)n1)C(=O)N[C@@H](C)c1ccc(nc1)-n1cc(F)cn1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02167
BindingDB Entry DOI: 10.7270/Q22R3WQ4
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50322535
PNG
(3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02167
BindingDB Entry DOI: 10.7270/Q22R3WQ4
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50565411
PNG
(CHEMBL4799738)
Show SMILES Cn1cc(cn1)-c1ccc2c(Nc3cccc(NC(=O)Nc4cccc(F)c4)c3)ncnc2c1
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n/an/a 0.316n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human full-length His-tagged Aurora B expressed in baculovirus expression system using 5-FAM-LRRASLG-CONH2 as substrate pre...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112589
BindingDB Entry DOI: 10.7270/Q27H1PB3
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM50579200
PNG
(CHEMBL4852453)
Show SMILES CN(C)CCn1cc(cn1)-c1ccc2c(Nc3ccnc(c3)-c3ccccc3C)ccnc2c1
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n/an/a 0.320n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by lu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113763
BindingDB Entry DOI: 10.7270/Q2PK0M04
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50466808
PNG
(AZD-1152-HQPA | Barasertib)
Show SMILES CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
Show InChI InChI=1S/C26H30FN7O3/c1-2-34(10-11-35)9-4-12-37-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(36)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17,35H,2,4,9-12,15H2,1H3,(H,30,36)(H2,28,29,31,32,33)
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n/an/a 0.326n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human full-length His-tagged Aurora B expressed in baculovirus expression system using 5-FAM-LRRASLG-CONH2 as substrate pre...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112589
BindingDB Entry DOI: 10.7270/Q27H1PB3
More data for this
Ligand-Target Pair
Coiled-coil domain-containing protein 6


(Homo sapiens (Human))
BDBM50382959
PNG
(CEP-32496 | CHEMBL2029988 | US9730937, Example 261)
Show SMILES COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(on4)C(C)(C)C(F)(F)F)c3)c2cc1OC
Show InChI InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33)
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n/an/a 0.330n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02167
BindingDB Entry DOI: 10.7270/Q22R3WQ4
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50565427
PNG
(CHEMBL4784002)
Show SMILES Cn1cc(cn1)-c1ccc2c(Nc3ccc(NC(=O)Nc4cccc(F)c4)cc3)ncnc2c1
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TBA

Assay Description
Inhibition of recombinant human full-length His-tagged Aurora B expressed in baculovirus expression system using 5-FAM-LRRASLG-CONH2 as substrate pre...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112589
BindingDB Entry DOI: 10.7270/Q27H1PB3
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM50579201
PNG
(CHEMBL4858177)
Show SMILES CN(C)CCn1cc(cn1)-c1ccc2c(Nc3ccnc(c3)-c3cccc(C)c3)ccnc2c1
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n/an/a 0.340n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by lu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113763
BindingDB Entry DOI: 10.7270/Q2PK0M04
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM50579196
PNG
(CHEMBL4877947)
Show SMILES CN(C)CCn1cc(cn1)-c1ccc2c(Nc3ccnc(c3)-c3ccccc3)ccnc2c1
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n/an/a 0.350n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by lu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113763
BindingDB Entry DOI: 10.7270/Q2PK0M04
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 0.400n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02167
BindingDB Entry DOI: 10.7270/Q22R3WQ4
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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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))
BDBM50601766
PNG
(CHEMBL5171764)
Show SMILES COC1(CCC(CC1)c1nc(C)cc(Nc2cc(C)[nH]n2)n1)C(=O)N[C@@H](C)c1ccc(nc1)-n1cc(F)cn1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02167
BindingDB Entry DOI: 10.7270/Q22R3WQ4
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50601766
PNG
(CHEMBL5171764)
Show SMILES COC1(CCC(CC1)c1nc(C)cc(Nc2cc(C)[nH]n2)n1)C(=O)N[C@@H](C)c1ccc(nc1)-n1cc(F)cn1 |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02167
BindingDB Entry DOI: 10.7270/Q22R3WQ4
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02167
BindingDB Entry DOI: 10.7270/Q22R3WQ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coiled-coil domain-containing protein 6


(Homo sapiens (Human))
BDBM50601766
PNG
(CHEMBL5171764)
Show SMILES COC1(CCC(CC1)c1nc(C)cc(Nc2cc(C)[nH]n2)n1)C(=O)N[C@@H](C)c1ccc(nc1)-n1cc(F)cn1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02167
BindingDB Entry DOI: 10.7270/Q22R3WQ4
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret /Nuclear receptor coactivator 4 fusion protein


(Homo sapiens (Human))
BDBM50382959
PNG
(CEP-32496 | CHEMBL2029988 | US9730937, Example 261)
Show SMILES COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(on4)C(C)(C)C(F)(F)F)c3)c2cc1OC
Show InChI InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33)
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n/an/a 0.410n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02167
BindingDB Entry DOI: 10.7270/Q22R3WQ4
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 0.420n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02167
BindingDB Entry DOI: 10.7270/Q22R3WQ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50322535
PNG
(3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02167
BindingDB Entry DOI: 10.7270/Q22R3WQ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a<0.5n/an/an/an/an/an/a



University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin) after 60 mins by FRET assay


J Med Chem 63: 441-469 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00640
BindingDB Entry DOI: 10.7270/Q2HD800F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50595124
PNG
(CHEBI:49960 | Caprelsa | GNF-PF-2188 | NSC-744325 ...)
Show SMILES COc1cc2c(cc1OCC1CCN(C)CC1)[nH]cn\c2=N/c1ccc(Br)cc1F
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02167
BindingDB Entry DOI: 10.7270/Q22R3WQ4
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50322823
PNG
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
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University of Arkansas for Medical Sciences

Curated by ChEMBL


Assay Description
Irreversible inhibition of wild type EGFR (unknown origin)


J Med Chem 63: 441-469 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00640
BindingDB Entry DOI: 10.7270/Q2HD800F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM50579206
PNG
(CHEMBL4846578)
Show SMILES CN(C)CCn1cc(cn1)-c1ccc2c(Nc3ccnc(c3)-c3ccoc3)ccnc2c1
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n/an/a 0.510n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by lu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113763
BindingDB Entry DOI: 10.7270/Q2PK0M04
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM50579194
PNG
(CHEMBL4872884)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccc2c(Nc3ccnc(c3)-c3ccoc3)ccnc2c1
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TBA

Assay Description
Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by lu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113763
BindingDB Entry DOI: 10.7270/Q2PK0M04
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Aurora A (unknown origin)


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112589
BindingDB Entry DOI: 10.7270/Q27H1PB3
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM50579171
PNG
(CHEMBL4861887)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccc2c(Nc3ccnc(c3)-c3cc(F)ccc3F)ccnc2c1
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TBA

Assay Description
Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by lu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113763
BindingDB Entry DOI: 10.7270/Q2PK0M04
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM50579198
PNG
(CHEMBL4872045)
Show SMILES CN(C)CCn1cc(cn1)-c1ccc2c(Nc3ccnc(c3)-c3cccc(F)c3)ccnc2c1
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TBA

Assay Description
Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by lu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113763
BindingDB Entry DOI: 10.7270/Q2PK0M04
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM50579188
PNG
(CHEMBL4874893)
Show SMILES Cc1ccccc1-c1cc(Nc2ccnc3cc(ccc23)-c2ccc(cc2)S(C)(=O)=O)ccn1
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n/an/a 0.650n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by lu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113763
BindingDB Entry DOI: 10.7270/Q2PK0M04
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
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM50579185
PNG
(CHEMBL4867170)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccc2c(Nc3ccnc(c3)-c3ccccc3F)ccnc2c1
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TBA

Assay Description
Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by lu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113763
BindingDB Entry DOI: 10.7270/Q2PK0M04
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
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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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))
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 0.700n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02167
BindingDB Entry DOI: 10.7270/Q22R3WQ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))
BDBM144315
PNG
(Gilteritinib | US11512074, Example T-9 | US8969336...)
Show SMILES CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(CC3)N3CCN(C)CC3)c(OC)c2)nc1NC1CCOCC1
Show InChI InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)
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n/an/a 0.730n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity towards rat beta adrenergic receptor from heart membranes.


Citation and Details
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM50579189
PNG
(CHEMBL4851363)
Show SMILES Cc1cccc(c1)-c1cc(Nc2ccnc3cc(ccc23)-c2ccc(cc2)S(C)(=O)=O)ccn1
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TBA

Assay Description
Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by lu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113763
BindingDB Entry DOI: 10.7270/Q2PK0M04
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM50579197
PNG
(CHEMBL4863867)
Show SMILES CN(C)CCn1cc(cn1)-c1ccc2c(Nc3ccnc(c3)-c3ccccc3F)ccnc2c1
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TBA

Assay Description
Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by lu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113763
BindingDB Entry DOI: 10.7270/Q2PK0M04
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
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM50579184
PNG
(CHEMBL4877481)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccc2c(Nc3ccnc(c3)-c3ccccc3)ccnc2c1
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TBA

Assay Description
Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by lu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113763
BindingDB Entry DOI: 10.7270/Q2PK0M04
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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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
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50308060
PNG
(16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,1...)
Show SMILES C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
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TBA

Assay Description
Blocking activity against Beta-2 adrenergic receptor in guinea pig tracheal strips


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50595124
PNG
(CHEBI:49960 | Caprelsa | GNF-PF-2188 | NSC-744325 ...)
Show SMILES COc1cc2c(cc1OCC1CCN(C)CC1)[nH]cn\c2=N/c1ccc(Br)cc1F
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02167
BindingDB Entry DOI: 10.7270/Q22R3WQ4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50234990
PNG
(CHEMBL4062453)
Show SMILES CN(C)CCn1cc(cn1)-c1ccn2c(cnc2c1)-c1ccc(C(N)=O)c(OCc2cccc(F)c2)c1
Show InChI InChI=1S/C28H27FN6O2/c1-33(2)10-11-34-17-22(15-32-34)20-8-9-35-25(16-31-27(35)14-20)21-6-7-24(28(30)36)26(13-21)37-18-19-4-3-5-23(29)12-19/h3-9,12-17H,10-11,18H2,1-2H3,(H2,30,36)
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East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expressed in baculovirus infected sf21 cells using biotin labelled-STK-3 subs...


Eur J Med Chem 126: 1083-1106 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.026
BindingDB Entry DOI: 10.7270/Q2GT5QFN
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50595124
PNG
(CHEBI:49960 | Caprelsa | GNF-PF-2188 | NSC-744325 ...)
Show SMILES COc1cc2c(cc1OCC1CCN(C)CC1)[nH]cn\c2=N/c1ccc(Br)cc1F
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02167
BindingDB Entry DOI: 10.7270/Q22R3WQ4
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM50579175
PNG
(CHEMBL4850787)
Show SMILES CN(C)CCn1cc(cn1)-c1ccc2c(Nc3ccnc(c3)-c3cc(F)ccc3F)ccnc2c1
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Assay Description
Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by lu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113763
BindingDB Entry DOI: 10.7270/Q2PK0M04
More data for this
Ligand-Target Pair
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