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Compile Data Set for Download or QSAR

Found 950 hits with Last Name = 'vaisburg' and Initial = 'a'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369539
PNG
(US10233152, Example 64)
Show SMILES Brc1ccc(OCCN2CC(CN[C@@H]3C[C@H]3c3ccccc3)C2)cc1
Show InChI InChI=1S/C21H25BrN2O/c22-18-6-8-19(9-7-18)25-11-10-24-14-16(15-24)13-23-21-12-20(21)17-4-2-1-3-5-17/h1-9,16,20-21,23H,10-15H2/t20-,21+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369535
PNG
(US10233152, Example 60)
Show SMILES O=S(=O)(NCCN1CCC(CC1)N[C@@H]1C[C@H]1c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H29N3O2S/c26-28(27,20-9-5-2-6-10-20)23-13-16-25-14-11-19(12-15-25)24-22-17-21(22)18-7-3-1-4-8-18/h1-10,19,21-24H,11-17H2/t21-,22+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50303276
PNG
(CHEMBL565807 | N-(4-(2-(1-ethyl-1H-imidazole-4-car...)
Show SMILES CCn1cnc(c1)-c1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccccc4)cc3F)c2s1
Show InChI InChI=1S/C29H24FN5O3S/c1-2-35-16-22(32-17-35)25-15-21-26(39-25)24(10-13-31-21)38-23-9-8-19(14-20(23)30)34-28(37)29(11-12-29)27(36)33-18-6-4-3-5-7-18/h3-10,13-17H,2,11-12H2,1H3,(H,33,36)(H,34,37)
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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 assessed as inhibition of ERK phosphorylation


Bioorg Med Chem Lett 19: 6836-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.095
BindingDB Entry DOI: 10.7270/Q2GM87C1
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369495
PNG
(US10233152, Example 33)
Show SMILES Brc1ccc(NCCN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)cc1
Show InChI InChI=1S/C22H28BrN3/c23-18-6-8-19(9-7-18)24-12-15-26-13-10-20(11-14-26)25-22-16-21(22)17-4-2-1-3-5-17/h1-9,20-22,24-25H,10-16H2/t21-,22+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369532
PNG
(US10233152, Example 57)
Show SMILES O=C1OCCN1c1ccc(NCCN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)cc1
Show InChI InChI=1S/C25H32N4O2/c30-25-29(16-17-31-25)22-8-6-20(7-9-22)26-12-15-28-13-10-21(11-14-28)27-24-18-23(24)19-4-2-1-3-5-19/h1-9,21,23-24,26-27H,10-18H2/t23-,24+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50114813
PNG
(8-(4'-Bromo-biphenyl-4-yl)-8-oxo-octanoic acid hyd...)
Show SMILES ONC(=O)CCCCCCC(=O)c1ccc(cc1)-c1ccc(Br)cc1
Show InChI InChI=1S/C20H22BrNO3/c21-18-13-11-16(12-14-18)15-7-9-17(10-8-15)19(23)5-3-1-2-4-6-20(24)22-25/h7-14,25H,1-6H2,(H,22,24)
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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition against partially purified human histone deacetylase 1 (HDAC-1)


J Med Chem 45: 2877-85 (2002)


Article DOI: 10.1021/jm020154k
BindingDB Entry DOI: 10.7270/Q29W0DT3
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM93149
PNG
(2-oxoimidazolidine-1-carboxamide, 16)
Show SMILES CNC(=O)Nc1cc(Oc2ccc(NC(=O)N3CCN(C3=O)c3ccc(F)cc3)cc2)ccn1
Show InChI InChI=1S/C23H21FN6O4/c1-25-21(31)28-20-14-19(10-11-26-20)34-18-8-4-16(5-9-18)27-22(32)30-13-12-29(23(30)33)17-6-2-15(24)3-7-17/h2-11,14H,12-13H2,1H3,(H,27,32)(H2,25,26,28,31)
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MethylGene Inc



Assay Description
Inhibition assay using kinase inhibitors.


International Journal of Medicinal Chemistry 2012: 1-6 (2012)


BindingDB Entry DOI: 10.7270/Q2X065P9
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369621
PNG
(US10233152, Example 128)
Show SMILES CNS(=O)(=O)CCN1CCC(CC1)N[C@@H]1C[C@H]1c1ccccc1
Show InChI InChI=1S/C17H27N3O2S/c1-18-23(21,22)12-11-20-9-7-15(8-10-20)19-17-13-16(17)14-5-3-2-4-6-14/h2-6,15-19H,7-13H2,1H3/t16-,17+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369533
PNG
(US10233152, Example 58)
Show SMILES CN1CCN(C1=O)c1ccc(NCCN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)cc1
Show InChI InChI=1S/C26H35N5O/c1-29-17-18-31(26(29)32)23-9-7-21(8-10-23)27-13-16-30-14-11-22(12-15-30)28-25-19-24(25)20-5-3-2-4-6-20/h2-10,22,24-25,27-28H,11-19H2,1H3/t24-,25+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369478
PNG
(N,N-Dimethyl-2-(4-(2-(4-(((1R,2S)-2-phenylcyclopro...)
Show SMILES CONC(=O)Cc1ccc(OCCN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)cc1
Show InChI InChI=1S/C25H33N3O3/c1-30-27-25(29)17-19-7-9-22(10-8-19)31-16-15-28-13-11-21(12-14-28)26-24-18-23(24)20-5-3-2-4-6-20/h2-10,21,23-24,26H,11-18H2,1H3,(H,27,29)/t23-,24+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369650
PNG
(US10233152, Example 157)
Show SMILES OC(=O)Cc1ccc(OCCN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C24H29ClN2O3/c25-21-14-17(15-24(28)29)6-7-23(21)30-13-12-27-10-8-19(9-11-27)26-22-16-20(22)18-4-2-1-3-5-18/h1-7,14,19-20,22,26H,8-13,15-16H2,(H,28,29)/t20-,22+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369484
PNG
(US10233152, Example 24)
Show SMILES O=C1OCCCN1c1ccc(OCCN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)cc1
Show InChI InChI=1S/C26H33N3O3/c30-26-29(13-4-17-32-26)22-7-9-23(10-8-22)31-18-16-28-14-11-21(12-15-28)27-25-19-24(25)20-5-2-1-3-6-20/h1-3,5-10,21,24-25,27H,4,11-19H2/t24-,25+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM93147
PNG
(2-oxoimidazolidine-1-carboxamide, 14)
Show SMILES CC(=O)Nc1cc(Oc2ccc(NC(=O)N3CCN(C3=O)c3ccc(F)cc3)cc2)ccn1
Show InChI InChI=1S/C23H20FN5O4/c1-15(30)26-21-14-20(10-11-25-21)33-19-8-4-17(5-9-19)27-22(31)29-13-12-28(23(29)32)18-6-2-16(24)3-7-18/h2-11,14H,12-13H2,1H3,(H,27,31)(H,25,26,30)
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MethylGene Inc



Assay Description
Inhibition assay using kinase inhibitors.


International Journal of Medicinal Chemistry 2012: 1-6 (2012)


BindingDB Entry DOI: 10.7270/Q2X065P9
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369512
PNG
(US10233152, Example 50)
Show SMILES O=C1CCCCN1c1ccc(NCCN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)cc1
Show InChI InChI=1S/C27H36N4O/c32-27-8-4-5-16-31(27)24-11-9-22(10-12-24)28-15-19-30-17-13-23(14-18-30)29-26-20-25(26)21-6-2-1-3-7-21/h1-3,6-7,9-12,23,25-26,28-29H,4-5,8,13-20H2/t25-,26+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50248054
PNG
(CHEMBL508395 | N-(3-fluoro-4-(2-(4-((methyl(2-(4-m...)
Show SMILES CN(CCN1CCN(C)CC1)Cc1ccc(cc1)-c1cc2nccc(Oc3ccc(NC(=O)N4CCN(C4=O)c4ccccc4)cc3F)c2s1
Show InChI InChI=1S/C38H40FN7O3S/c1-42-16-19-44(20-17-42)21-18-43(2)26-27-8-10-28(11-9-27)35-25-32-36(50-35)34(14-15-40-32)49-33-13-12-29(24-31(33)39)41-37(47)46-23-22-45(38(46)48)30-6-4-3-5-7-30/h3-15,24-25H,16-23,26H2,1-2H3,(H,41,47)
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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of GST-fused recombinant VGFR2 (unknown origin) catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay


Bioorg Med Chem Lett 19: 1323-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.068
BindingDB Entry DOI: 10.7270/Q23F4PHJ
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50248089
PNG
(CHEMBL517469 | N-(4-(2-(1-ethyl-1H-imidazol-4-yl)t...)
Show SMILES CCn1cnc(c1)-c1cc2nccc(Oc3ccc(NC(=O)N4CCN(C4=O)c4ccccc4F)cc3F)c2s1
Show InChI InChI=1S/C28H22F2N6O3S/c1-2-34-15-21(32-16-34)25-14-20-26(40-25)24(9-10-31-20)39-23-8-7-17(13-19(23)30)33-27(37)36-12-11-35(28(36)38)22-6-4-3-5-18(22)29/h3-10,13-16H,2,11-12H2,1H3,(H,33,37)
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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of GST-fused recombinant VGFR2 (unknown origin) catalytic domain expressed in baculovirus-infected Sf9 cells after 10 mins by DELFIA assay


Bioorg Med Chem Lett 19: 1323-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.068
BindingDB Entry DOI: 10.7270/Q23F4PHJ
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369496
PNG
(US10233152, Example 34)
Show SMILES OC(COc1ccc(cc1)C(O)=O)CN1CCC(CC1)N[C@@H]1C[C@H]1c1ccccc1
Show InChI InChI=1S/C24H30N2O4/c27-20(16-30-21-8-6-18(7-9-21)24(28)29)15-26-12-10-19(11-13-26)25-23-14-22(23)17-4-2-1-3-5-17/h1-9,19-20,22-23,25,27H,10-16H2,(H,28,29)/t20?,22-,23+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369530
PNG
(US10233152, Example 55)
Show SMILES CN1CCN(CC1)c1ccc(NCCN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)cc1
Show InChI InChI=1S/C27H39N5/c1-30-17-19-32(20-18-30)25-9-7-23(8-10-25)28-13-16-31-14-11-24(12-15-31)29-27-21-26(27)22-5-3-2-4-6-22/h2-10,24,26-29H,11-21H2,1H3/t26-,27+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50114835
PNG
((E)-8-(biphenyl-4-yl)-N-hydroxy-8-(hydroxyimino)oc...)
Show SMILES ONC(=O)CCCCCCC(N=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H24N2O3/c23-20(22-25)11-7-2-1-6-10-19(21-24)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-5,8-9,12-15,19,25H,1-2,6-7,10-11H2,(H,22,23)
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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition against partially purified human histone deacetylase 1 (HDAC-1)


J Med Chem 45: 2877-85 (2002)


Article DOI: 10.1021/jm020154k
BindingDB Entry DOI: 10.7270/Q29W0DT3
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369551
PNG
(US10233152, Example 74)
Show SMILES O=C(NS(=O)(=O)c1ccccc1)c1ccc(OCCN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)cc1
Show InChI InChI=1S/C29H33N3O4S/c33-29(31-37(34,35)26-9-5-2-6-10-26)23-11-13-25(14-12-23)36-20-19-32-17-15-24(16-18-32)30-28-21-27(28)22-7-3-1-4-8-22/h1-14,24,27-28,30H,15-21H2,(H,31,33)/t27-,28+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369574
PNG
(US10233152, Example 89)
Show SMILES CN1CCN(CC1)c1ccc(OCCN2CC(CN[C@@H]3C[C@H]3c3ccccc3)C2)nc1
Show InChI InChI=1S/C25H35N5O/c1-28-9-11-30(12-10-28)22-7-8-25(27-17-22)31-14-13-29-18-20(19-29)16-26-24-15-23(24)21-5-3-2-4-6-21/h2-8,17,20,23-24,26H,9-16,18-19H2,1H3/t23-,24+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369576
PNG
(US10233152, Example 91)
Show SMILES CN(CCN1CCC(CC1)N[C@@H]1C[C@H]1c1ccccc1)c1ccc(cc1)N1CCCOC1=O
Show InChI InChI=1S/C27H36N4O2/c1-29(23-8-10-24(11-9-23)31-14-5-19-33-27(31)32)17-18-30-15-12-22(13-16-30)28-26-20-25(26)21-6-3-2-4-7-21/h2-4,6-11,22,25-26,28H,5,12-20H2,1H3/t25-,26+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369476
PNG
(N-(Methylsulfonyl)-2-(4-(2-(4-(((1R,2S)-2-phenylcy...)
Show SMILES O=C(Cc1ccc(OCCN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)cc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C30H35N3O4S/c34-30(32-38(35,36)27-9-5-2-6-10-27)21-23-11-13-26(14-12-23)37-20-19-33-17-15-25(16-18-33)31-29-22-28(29)24-7-3-1-4-8-24/h1-14,25,28-29,31H,15-22H2,(H,32,34)/t28-,29+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369483
PNG
(US10233152, Example 23)
Show SMILES CN1CCN(C1=O)c1ccc(OCCN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)cc1
Show InChI InChI=1S/C26H34N4O2/c1-28-15-16-30(26(28)31)22-7-9-23(10-8-22)32-18-17-29-13-11-21(12-14-29)27-25-19-24(25)20-5-3-2-4-6-20/h2-10,21,24-25,27H,11-19H2,1H3/t24-,25+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369491
PNG
(US10233152, Example 29)
Show SMILES C(CN1CCC(CC1)N[C@@H]1C[C@H]1c1ccccc1)Nc1ccccc1
Show InChI InChI=1S/C22H29N3/c1-3-7-18(8-4-1)21-17-22(21)24-20-11-14-25(15-12-20)16-13-23-19-9-5-2-6-10-19/h1-10,20-24H,11-17H2/t21-,22+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM270491
PNG
(US10059668, Example 55)
Show SMILES CN(C(=O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1)S(C)(=O)=O
Show InChI InChI=1S/C25H33N3O3S/c1-27(32(2,30)31)25(29)22-10-8-20(9-11-22)18-28-14-12-19(13-15-28)17-26-24-16-23(24)21-6-4-3-5-7-21/h3-11,19,23-24,26H,12-18H2,1-2H3/t23-,24+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10059668 (2018)


BindingDB Entry DOI: 10.7270/Q2ZC84XW
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50303262
PNG
(CHEMBL566010 | N1-(3-fluoro-4-(2-(pyrrolidine-1-ca...)
Show SMILES Fc1cc(NC(=O)CC(=O)Nc2ccccc2)ccc1Oc1ccnc2cc(sc12)C(=O)N1CCCC1
Show InChI InChI=1S/C27H23FN4O4S/c28-19-14-18(31-25(34)16-24(33)30-17-6-2-1-3-7-17)8-9-21(19)36-22-10-11-29-20-15-23(37-26(20)22)27(35)32-12-4-5-13-32/h1-3,6-11,14-15H,4-5,12-13,16H2,(H,30,33)(H,31,34)
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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of GST-fused recombinant VEGFR2 expressed in baculovirus infected Sf9 cells after 10 mins by DELFIA assay


Bioorg Med Chem Lett 19: 6836-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.095
BindingDB Entry DOI: 10.7270/Q2GM87C1
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50303276
PNG
(CHEMBL565807 | N-(4-(2-(1-ethyl-1H-imidazole-4-car...)
Show SMILES CCn1cnc(c1)-c1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccccc4)cc3F)c2s1
Show InChI InChI=1S/C29H24FN5O3S/c1-2-35-16-22(32-17-35)25-15-21-26(39-25)24(10-13-31-21)38-23-9-8-19(14-20(23)30)34-28(37)29(11-12-29)27(36)33-18-6-4-3-5-7-18/h3-10,13-17H,2,11-12H2,1H3,(H,33,36)(H,34,37)
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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of TPR-met autophosphorylation expressed in HEK293T cells after 150 mins by ELISA


Bioorg Med Chem Lett 19: 6836-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.095
BindingDB Entry DOI: 10.7270/Q2GM87C1
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM93145
PNG
(2-oxoimidazolidine-1-carboxamide, 5)
Show SMILES CC(=O)Nc1cc(Oc2ccc(NC(=O)N3CCN(C3=O)c3ccccc3)cc2)ccn1
Show InChI InChI=1S/C23H21N5O4/c1-16(29)25-21-15-20(11-12-24-21)32-19-9-7-17(8-10-19)26-22(30)28-14-13-27(23(28)31)18-5-3-2-4-6-18/h2-12,15H,13-14H2,1H3,(H,26,30)(H,24,25,29)
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MethylGene Inc



Assay Description
Inhibition assay using kinase inhibitors.


International Journal of Medicinal Chemistry 2012: 1-6 (2012)


BindingDB Entry DOI: 10.7270/Q2X065P9
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM93150
PNG
(2-oxoimidazolidine-1-carboxamide, 17)
Show SMILES Fc1ccc(cc1)N1CCN(C(=O)Nc2ccc(Oc3ccnc(NC(=O)NCCN4CCCC4)c3)cc2)C1=O
Show InChI InChI=1S/C28H30FN7O4/c29-20-3-7-22(8-4-20)35-17-18-36(28(35)39)27(38)32-21-5-9-23(10-6-21)40-24-11-12-30-25(19-24)33-26(37)31-13-16-34-14-1-2-15-34/h3-12,19H,1-2,13-18H2,(H,32,38)(H2,30,31,33,37)
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MethylGene Inc



Assay Description
Inhibition assay using kinase inhibitors.


International Journal of Medicinal Chemistry 2012: 1-6 (2012)


BindingDB Entry DOI: 10.7270/Q2X065P9
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369541
PNG
(US10233152, Example 66)
Show SMILES Clc1ccc(OCCN2CC(CN[C@@H]3C[C@H]3c3ccccc3)C2)c(Cl)c1
Show InChI InChI=1S/C21H24Cl2N2O/c22-17-6-7-21(19(23)10-17)26-9-8-25-13-15(14-25)12-24-20-11-18(20)16-4-2-1-3-5-16/h1-7,10,15,18,20,24H,8-9,11-14H2/t18-,20+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50114811
PNG
(8-Oxo-8-[4-(4-phenyl-piperazin-1-yl)-phenyl]-octan...)
Show SMILES ONC(=O)CCCCCCC(=O)c1ccc(cc1)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C24H31N3O3/c28-23(10-6-1-2-7-11-24(29)25-30)20-12-14-22(15-13-20)27-18-16-26(17-19-27)21-8-4-3-5-9-21/h3-5,8-9,12-15,30H,1-2,6-7,10-11,16-19H2,(H,25,29)
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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition against partially purified human histone deacetylase 1 (HDAC-1)


J Med Chem 45: 2877-85 (2002)


Article DOI: 10.1021/jm020154k
BindingDB Entry DOI: 10.7270/Q29W0DT3
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369531
PNG
(US10233152, Example 56)
Show SMILES O=C1CCCN1c1ccc(NCCN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)cc1
Show InChI InChI=1S/C26H34N4O/c31-26-7-4-15-30(26)23-10-8-21(9-11-23)27-14-18-29-16-12-22(13-17-29)28-25-19-24(25)20-5-2-1-3-6-20/h1-3,5-6,8-11,22,24-25,27-28H,4,7,12-19H2/t24-,25+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50114816
PNG
(8-(biphenyl-4-yl)-N-hydroxy-8-oxooctanamide | 8-Bi...)
Show SMILES ONC(=O)CCCCCCC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H23NO3/c22-19(10-6-1-2-7-11-20(23)21-24)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-5,8-9,12-15,24H,1-2,6-7,10-11H2,(H,21,23)
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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition against partially purified human histone deacetylase 1 (HDAC-1)


J Med Chem 45: 2877-85 (2002)


Article DOI: 10.1021/jm020154k
BindingDB Entry DOI: 10.7270/Q29W0DT3
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369580
PNG
(US10233152, Example 95)
Show SMILES Cc1ccc(OCCN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)cc1
Show InChI InChI=1S/C23H30N2O/c1-18-7-9-21(10-8-18)26-16-15-25-13-11-20(12-14-25)24-23-17-22(23)19-5-3-2-4-6-19/h2-10,20,22-24H,11-17H2,1H3/t22-,23+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369593
PNG
(US10233152, Example 104)
Show SMILES O=C1CCc2cc(OCCN3CCC(CC3)N[C@@H]3C[C@H]3c3ccccc3)ccc2N1
Show InChI InChI=1S/C25H31N3O2/c29-25-9-6-19-16-21(7-8-23(19)27-25)30-15-14-28-12-10-20(11-13-28)26-24-17-22(24)18-4-2-1-3-5-18/h1-5,7-8,16,20,22,24,26H,6,9-15,17H2,(H,27,29)/t22-,24+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369472
PNG
(1-[2-(4-bromophenoxy)ethyl]-N-[(1R,2S)-2-phenylcyc...)
Show SMILES Brc1ccc(OCCN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)cc1
Show InChI InChI=1S/C22H27BrN2O/c23-18-6-8-20(9-7-18)26-15-14-25-12-10-19(11-13-25)24-22-16-21(22)17-4-2-1-3-5-17/h1-9,19,21-22,24H,10-16H2/t21-,22+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369480
PNG
(1-[2-(4-morpholinophenoxy)ethyl]-N—[(R, 2S)-2...)
Show SMILES C(CN1CCC(CC1)N[C@@H]1C[C@H]1c1ccccc1)Oc1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C26H35N3O2/c1-2-4-21(5-3-1)25-20-26(25)27-22-10-12-28(13-11-22)14-19-31-24-8-6-23(7-9-24)29-15-17-30-18-16-29/h1-9,22,25-27H,10-20H2/t25-,26+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369643
PNG
(US10233152, Example 150)
Show SMILES O=C(CCCN1CCC(CC1)N[C@@H]1C[C@H]1c1ccccc1)N1CCNCC1
Show InChI InChI=1S/C22H34N4O/c27-22(26-15-10-23-11-16-26)7-4-12-25-13-8-19(9-14-25)24-21-17-20(21)18-5-2-1-3-6-18/h1-3,5-6,19-21,23-24H,4,7-17H2/t20-,21+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369482
PNG
(US10233152, Example 22)
Show SMILES O=C1OCCN1c1ccc(OCCN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)cc1
Show InChI InChI=1S/C25H31N3O3/c29-25-28(15-17-31-25)21-6-8-22(9-7-21)30-16-14-27-12-10-20(11-13-27)26-24-18-23(24)19-4-2-1-3-5-19/h1-9,20,23-24,26H,10-18H2/t23-,24+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369481
PNG
(US10233152, Example 21)
Show SMILES CN1CCN(CC1)c1ccc(OCCN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)cc1
Show InChI InChI=1S/C27H38N4O/c1-29-15-17-31(18-16-29)24-7-9-25(10-8-24)32-20-19-30-13-11-23(12-14-30)28-27-21-26(27)22-5-3-2-4-6-22/h2-10,23,26-28H,11-21H2,1H3/t26-,27+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM270481
PNG
(US10059668, Example 44)
Show SMILES CONC(=O)c1ccc(CN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)cc1
Show InChI InChI=1S/C23H29N3O2/c1-28-25-23(27)19-9-7-17(8-10-19)16-26-13-11-20(12-14-26)24-22-15-21(22)18-5-3-2-4-6-18/h2-10,20-22,24H,11-16H2,1H3,(H,25,27)/t21-,22+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10059668 (2018)


BindingDB Entry DOI: 10.7270/Q2ZC84XW
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50303266
PNG
(CHEMBL565990 | N1-(4-(2-(1-ethyl-1H-imidazole-4-ca...)
Show SMILES CCn1cnc(c1)C(=O)c1cc2nccc(Oc3ccc(NC(=O)CC(=O)Nc4ccccc4)cc3F)c2s1
Show InChI InChI=1S/C28H22FN5O4S/c1-2-34-15-21(31-16-34)27(37)24-13-20-28(39-24)23(10-11-30-20)38-22-9-8-18(12-19(22)29)33-26(36)14-25(35)32-17-6-4-3-5-7-17/h3-13,15-16H,2,14H2,1H3,(H,32,35)(H,33,36)
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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of GST-fused recombinant VEGFR2 expressed in baculovirus infected Sf9 cells after 10 mins by DELFIA assay


Bioorg Med Chem Lett 19: 6836-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.095
BindingDB Entry DOI: 10.7270/Q2GM87C1
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50303272
PNG
(CHEMBL567475 | N1-(4-(2-(1-ethyl-1H-imidazole-4-ca...)
Show SMILES CCn1cnc(c1)-c1cc2nccc(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)c2s1
Show InChI InChI=1S/C27H21F2N5O3S/c1-2-34-14-21(31-15-34)24-12-20-27(38-24)23(9-10-30-20)37-22-8-7-18(11-19(22)29)33-26(36)13-25(35)32-17-5-3-16(28)4-6-17/h3-12,14-15H,2,13H2,1H3,(H,32,35)(H,33,36)
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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition of GST-fused recombinant VEGFR2 expressed in baculovirus infected Sf9 cells after 10 mins by DELFIA assay


Bioorg Med Chem Lett 19: 6836-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.095
BindingDB Entry DOI: 10.7270/Q2GM87C1
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM93148
PNG
(2-oxoimidazolidine-1-carboxamide, 15)
Show SMILES CNC(=O)Nc1cc(Oc2ccc(NC(=O)N3CCN(C3=O)c3ccccc3)cc2)ccn1
Show InChI InChI=1S/C23H22N6O4/c1-24-21(30)27-20-15-19(11-12-25-20)33-18-9-7-16(8-10-18)26-22(31)29-14-13-28(23(29)32)17-5-3-2-4-6-17/h2-12,15H,13-14H2,1H3,(H,26,31)(H2,24,25,27,30)
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MethylGene Inc



Assay Description
Inhibition assay using kinase inhibitors.


International Journal of Medicinal Chemistry 2012: 1-6 (2012)


BindingDB Entry DOI: 10.7270/Q2X065P9
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition against partially purified human histone deacetylase 1 (HDAC-1)


J Med Chem 45: 2877-85 (2002)


Article DOI: 10.1021/jm020154k
BindingDB Entry DOI: 10.7270/Q29W0DT3
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50114814
PNG
(8-Naphthalen-2-yl-8-oxo-octanoic acid hydroxyamide...)
Show SMILES ONC(=O)CCCCCCC(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C18H21NO3/c20-17(9-3-1-2-4-10-18(21)19-22)16-12-11-14-7-5-6-8-15(14)13-16/h5-8,11-13,22H,1-4,9-10H2,(H,19,21)
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MethylGene Inc

Curated by ChEMBL


Assay Description
Inhibition against partially purified human histone deacetylase 1 (HDAC-1)


J Med Chem 45: 2877-85 (2002)


Article DOI: 10.1021/jm020154k
BindingDB Entry DOI: 10.7270/Q29W0DT3
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369550
PNG
(US10233152, Example 73)
Show SMILES O=C(NS(=O)(=O)C1CC1)c1ccc(OCCN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)cc1
Show InChI InChI=1S/C26H33N3O4S/c30-26(28-34(31,32)23-10-11-23)20-6-8-22(9-7-20)33-17-16-29-14-12-21(13-15-29)27-25-18-24(25)19-4-2-1-3-5-19/h1-9,21,23-25,27H,10-18H2,(H,28,30)/t24-,25+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369545
PNG
(US10233152, Example 68)
Show SMILES Fc1ccc(OCCN2CC(CN[C@@H]3C[C@H]3c3ccccc3)C2)c(F)c1
Show InChI InChI=1S/C21H24F2N2O/c22-17-6-7-21(19(23)10-17)26-9-8-25-13-15(14-25)12-24-20-11-18(20)16-4-2-1-3-5-16/h1-7,10,15,18,20,24H,8-9,11-14H2/t18-,20+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM369570
PNG
(US10233152, Example 85)
Show SMILES Cc1ccc(OCCN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)cn1
Show InChI InChI=1S/C22H29N3O/c1-17-7-8-20(16-23-17)26-14-13-25-11-9-19(10-12-25)24-22-15-21(22)18-5-3-2-4-6-18/h2-8,16,19,21-22,24H,9-15H2,1H3/t21-,22+/m0/s1
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Mirati Therapeutics Inc

US Patent


Assay Description
Briefly, compounds of the present invention were solubilized in DMSO and a series of 10, three-fold serial dilutions were made for each compound in 1...


US Patent US10233152 (2019)


BindingDB Entry DOI: 10.7270/Q2GX4DTH
More data for this
Ligand-Target Pair
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