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Compile Data Set for Download or QSAR

Found 15 hits from Dongguk University   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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2.85E+3n/an/an/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Competitive inhibition of IDH1-R132H mutant (unknown origin) using a-ketoglutarate and NADPH as substrate by steady state kinetic analysis


Bioorg Med Chem Lett 25: 5625-31 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.034
BindingDB Entry DOI: 10.7270/Q22809D3
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50241453
PNG
(1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-enyl)-9...)
Show SMILES CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O
Show InChI InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-18-20(22(13)27)23(28)19-14(8-6-12(3)4)21(26)16(25)10-17(19)29-18/h5-6,9-10,24-27H,7-8H2,1-4H3
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3.17E+3n/an/an/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Competitive inhibition of IDH1-R132H mutant (unknown origin) using a-ketoglutarate and NADPH as substrate by steady state kinetic analysis


Bioorg Med Chem Lett 25: 5625-31 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.034
BindingDB Entry DOI: 10.7270/Q22809D3
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50241454
PNG
(1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-...)
Show SMILES COc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C
Show InChI InChI=1S/C25H28O6/c1-13(2)7-9-15-18(29-5)12-20-22(23(15)27)24(28)21-16(10-8-14(3)4)25(30-6)17(26)11-19(21)31-20/h7-8,11-12,26-27H,9-10H2,1-6H3
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1.20E+4n/an/an/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Competitive inhibition of IDH1-R132H mutant (unknown origin) using a-ketoglutarate and NADPH as substrate by steady state kinetic analysis


Bioorg Med Chem Lett 25: 5625-31 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.034
BindingDB Entry DOI: 10.7270/Q22809D3
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50133593
PNG
(CHEMBL3261712)
Show SMILES COc1c(OCC=C)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
Show InChI InChI=1S/C27H30O6/c1-7-12-32-22-14-21-23(18(27(22)31-6)11-9-16(4)5)26(30)24-20(33-21)13-19(28)17(25(24)29)10-8-15(2)3/h7-9,13-14,28-29H,1,10-12H2,2-6H3
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1.74E+4n/an/an/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Competitive inhibition of IDH1-R132H mutant (unknown origin) using a-ketoglutarate and NADPH as substrate by steady state kinetic analysis


Bioorg Med Chem Lett 25: 5625-31 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.034
BindingDB Entry DOI: 10.7270/Q22809D3
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo Sapiens)
BDBM50205347
PNG
(CHEMBL3947950)
Show SMILES CC1(C)C[C@@H](N(C1)c1ccn2ncc(NC(=O)c3cnccn3)c2n1)c1cc(F)ccc1F
Show InChI InChI=1S/C23H21F2N7O/c1-23(2)10-19(15-9-14(24)3-4-16(15)25)31(13-23)20-5-8-32-21(30-20)17(12-28-32)29-22(33)18-11-26-6-7-27-18/h3-9,11-12,19H,10,13H2,1-2H3,(H,29,33)/t19-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of TrkA (unknown origin) by ELISA


Bioorg Med Chem 25: 389-396 (2017)


Article DOI: 10.1016/j.bmc.2016.11.005
BindingDB Entry DOI: 10.7270/Q2JM2CNM
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo Sapiens)
BDBM50142026
PNG
(3-((1-methyl-1H-indol-3-yl)methylene)-1H-pyrrolo[3...)
Show SMILES Cn1cc(\C=C2/C(=O)Nc3cccnc23)c2ccccc12
Show InChI InChI=1S/C17H13N3O/c1-20-10-11(12-5-2-3-7-15(12)20)9-13-16-14(19-17(13)21)6-4-8-18-16/h2-10H,1H3,(H,19,21)/b13-9-
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n/an/a 3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human N- terminal GST-tagged TrkA cytoplasmic domain (436 to 790 residues) expressed in baculovirus infected sf21 cells using biotinyla...


Bioorg Med Chem 25: 389-396 (2017)


Article DOI: 10.1016/j.bmc.2016.11.005
BindingDB Entry DOI: 10.7270/Q2JM2CNM
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo Sapiens)
BDBM50205352
PNG
(CHEMBL3962283)
Show SMILES CCc1ncc(cc1NC(=O)Cc1ccc(cc1)C(F)(F)F)C(=O)C1CC([C@@H](C)CO)c2ncncc12
Show InChI InChI=1S/C27H27F3N4O3/c1-3-22-23(34-24(36)8-16-4-6-18(7-5-16)27(28,29)30)9-17(11-32-22)26(37)20-10-19(15(2)13-35)25-21(20)12-31-14-33-25/h4-7,9,11-12,14-15,19-20,35H,3,8,10,13H2,1-2H3,(H,34,36)/t15-,19?,20?/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human TrkA expressed in human U2OS cells assessed as inhibition of NGF-induced response measured after 1 hr by beta-galactosidase assay


Bioorg Med Chem 25: 389-396 (2017)


Article DOI: 10.1016/j.bmc.2016.11.005
BindingDB Entry DOI: 10.7270/Q2JM2CNM
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo Sapiens)
BDBM50205351
PNG
(CHEMBL3977213)
Show SMILES Nc1ccc(Cc2cccc(NC(=O)N3CCN(C3=O)c3ccccc3)c2)cn1
Show InChI InChI=1S/C22H21N5O2/c23-20-10-9-17(15-24-20)13-16-5-4-6-18(14-16)25-21(28)27-12-11-26(22(27)29)19-7-2-1-3-8-19/h1-10,14-15H,11-13H2,(H2,23,24)(H,25,28)
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n/an/a 20n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of TrkA (unknown origin)


Bioorg Med Chem 25: 389-396 (2017)


Article DOI: 10.1016/j.bmc.2016.11.005
BindingDB Entry DOI: 10.7270/Q2JM2CNM
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo Sapiens)
BDBM50205346
PNG
(CHEMBL1576753)
Show SMILES COc1ccccc1\C=C\C(=O)Nc1nc(N)n(n1)-c1ccccc1
Show InChI InChI=1S/C18H17N5O2/c1-25-15-10-6-5-7-13(15)11-12-16(24)20-18-21-17(19)23(22-18)14-8-3-2-4-9-14/h2-12H,1H3,(H3,19,20,21,22,24)/b12-11+
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n/an/a 27n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of TrkA (unknown origin)


Bioorg Med Chem 25: 389-396 (2017)


Article DOI: 10.1016/j.bmc.2016.11.005
BindingDB Entry DOI: 10.7270/Q2JM2CNM
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo Sapiens)
BDBM50205348
PNG
(CHEMBL3934778)
Show SMILES COc1ncc(cc1NC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)C1CC(C(C)C)c2ncncc12
Show InChI InChI=1S/C24H23Cl2N5O3/c1-12(2)17-8-18(19-10-27-11-29-21(17)19)22(32)13-4-20(23(34-3)28-9-13)31-24(33)30-16-6-14(25)5-15(26)7-16/h4-7,9-12,17-18H,8H2,1-3H3,(H2,30,31,33)
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n/an/a 48n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human TrkA expressed in human U2OS cells assessed as inhibition of NGF-induced response measured after 1 hr by beta-galactosidase assay


Bioorg Med Chem 25: 389-396 (2017)


Article DOI: 10.1016/j.bmc.2016.11.005
BindingDB Entry DOI: 10.7270/Q2JM2CNM
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo Sapiens)
BDBM50205344
PNG
(CHEMBL3934925)
Show SMILES Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2ccc3N4CCCCC4C(=O)Nc3c2)CC1
Show InChI InChI=1S/C27H34ClN5O2/c1-19-6-8-21(28)18-25(19)32-15-13-31(14-16-32)11-4-10-29-26(34)20-7-9-23-22(17-20)30-27(35)24-5-2-3-12-33(23)24/h6-9,17-18,24H,2-5,10-16H2,1H3,(H,29,34)(H,30,35)
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n/an/a 85n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of TrkA (unknown origin)


Bioorg Med Chem 25: 389-396 (2017)


Article DOI: 10.1016/j.bmc.2016.11.005
BindingDB Entry DOI: 10.7270/Q2JM2CNM
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo Sapiens)
BDBM50205349
PNG
(CHEMBL3901355)
Show SMILES Oc1ccc(\C=N\NC(=O)c2ccccc2O)c(O)c1
Show InChI InChI=1S/C14H12N2O4/c17-10-6-5-9(13(19)7-10)8-15-16-14(20)11-3-1-2-4-12(11)18/h1-8,17-19H,(H,16,20)/b15-8+
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n/an/a 232n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human N- terminal GST-tagged TrkA cytoplasmic domain (436 to 790 residues) expressed in baculovirus infected sf21 cells using biotinyla...


Bioorg Med Chem 25: 389-396 (2017)


Article DOI: 10.1016/j.bmc.2016.11.005
BindingDB Entry DOI: 10.7270/Q2JM2CNM
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo Sapiens)
BDBM67668
PNG
((6E)-6-[4-(4-hydroxyanilino)-1H-quinazolin-2-ylide...)
Show SMILES Oc1ccc(Nc2nc(nc3ccccc23)-c2ccccc2O)cc1
Show InChI InChI=1S/C20H15N3O2/c24-14-11-9-13(10-12-14)21-19-15-5-1-3-7-17(15)22-20(23-19)16-6-2-4-8-18(16)25/h1-12,24-25H,(H,21,22,23)
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n/an/a 303n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of TrkA (unknown origin)


Bioorg Med Chem 25: 389-396 (2017)


Article DOI: 10.1016/j.bmc.2016.11.005
BindingDB Entry DOI: 10.7270/Q2JM2CNM
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo Sapiens)
BDBM50205345
PNG
(CHEMBL3964231)
Show SMILES Oc1ccc(\C=N\NC(=O)c2ccccc2O)c(O)c1O
Show InChI InChI=1S/C14H12N2O5/c17-10-4-2-1-3-9(10)14(21)16-15-7-8-5-6-11(18)13(20)12(8)19/h1-7,17-20H,(H,16,21)/b15-7+
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n/an/a 380n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human N- terminal GST-tagged TrkA cytoplasmic domain (436 to 790 residues) expressed in baculovirus infected sf21 cells using biotinyla...


Bioorg Med Chem 25: 389-396 (2017)


Article DOI: 10.1016/j.bmc.2016.11.005
BindingDB Entry DOI: 10.7270/Q2JM2CNM
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo Sapiens)
BDBM50205350
PNG
(CHEMBL391411)
Show SMILES Oc1ccc(\C=N\NC(=O)c2ccccc2O)cc1O
Show InChI InChI=1S/C14H12N2O4/c17-11-4-2-1-3-10(11)14(20)16-15-8-9-5-6-12(18)13(19)7-9/h1-8,17-19H,(H,16,20)/b15-8+
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n/an/a 2.55E+3n/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Inhibition of human N- terminal GST-tagged TrkA cytoplasmic domain (436 to 790 residues) expressed in baculovirus infected sf21 cells using biotinyla...


Bioorg Med Chem 25: 389-396 (2017)


Article DOI: 10.1016/j.bmc.2016.11.005
BindingDB Entry DOI: 10.7270/Q2JM2CNM
More data for this
Ligand-Target Pair