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Compile Data Set for Download or QSAR

Found 2475 hits of ic50 data for polymerid = 5309,5309   
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
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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n/an/a 4n/an/an/an/a7.525



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)

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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n/an/a 5n/an/an/an/a7.525



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)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50158870
PNG
(CHEMBL3787230)
Show SMILES C(N[C@@H]1C[C@H]1c1ccccc1)C1CCNCC1
Show InChI InChI=1S/C15H22N2/c1-2-4-13(5-3-1)14-10-15(14)17-11-12-6-8-16-9-7-12/h1-5,12,14-17H,6-11H2/t14-,15+/m0/s1
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University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged KDM1A (172 to 833 residues) expressed in Escherichia coli C43(DE3) pLysS cells using biotin-H3K4me as subs...


J Med Chem 59: 1308-29 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM153474
PNG
(US8993808, 76)
Show SMILES CC(N[C@H]1CC1c1ccccc1)c1ccc2OCCOc2c1
Show InChI InChI=1S/C19H21NO2/c1-13(15-7-8-18-19(11-15)22-10-9-21-18)20-17-12-16(17)14-5-3-2-4-6-14/h2-8,11,13,16-17,20H,9-10,12H2,1H3/t13?,16?,17-/m0/s1
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Oryzon Genomics, S.A.

US Patent


Assay Description
The compounds of the invention can be tested for their ability to inhibit LSD1. The ability of the compounds of the invention to inhibit LSD1 can be ...


US Patent US8993808 (2015)


BindingDB Entry DOI: 10.7270/Q29P30CC
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM270453
PNG
(US10059668, Example 16)
Show SMILES CN(C(=O)\C=C\c1ccc(CN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)cc1)S(C)(=O)=O
Show InChI InChI=1S/C26H33N3O3S/c1-28(33(2,31)32)26(30)13-12-20-8-10-21(11-9-20)19-29-16-14-23(15-17-29)27-25-18-24(25)22-6-4-3-5-7-22/h3-13,23-25,27H,14-19H2,1-2H3/b13-12+/t24-,25+/m0/s1
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n/an/a 6n/an/an/an/a7.525



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)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50158872
PNG
(CHEMBL3785523)
Show SMILES CN1CCC(CN[C@@H]2C[C@H]2c2ccccc2)CC1
Show InChI InChI=1S/C16H24N2/c1-18-9-7-13(8-10-18)12-17-16-11-15(16)14-5-3-2-4-6-14/h2-6,13,15-17H,7-12H2,1H3/t15-,16+/m0/s1
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University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged KDM1A (172 to 833 residues) expressed in Escherichia coli C43(DE3) pLysS cells using biotin-H3K4me as subs...


J Med Chem 59: 1308-29 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50158871
PNG
(CHEMBL3786192)
Show SMILES C(N[C@@H]1C[C@H]1c1ccccc1)C1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C22H28N2/c1-3-7-19(8-4-1)17-24-13-11-18(12-14-24)16-23-22-15-21(22)20-9-5-2-6-10-20/h1-10,18,21-23H,11-17H2/t21-,22+/m0/s1
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University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged KDM1A (172 to 833 residues) expressed in Escherichia coli C43(DE3) pLysS cells using biotin-H3K4me as subs...


J Med Chem 59: 1308-29 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM270475
PNG
(US10059668, Example 38)
Show SMILES O=C(Cc1ccc(CN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)cc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H33N3O3S/c33-29(31-36(34,35)26-9-5-2-6-10-26)19-22-11-13-23(14-12-22)21-32-17-15-25(16-18-32)30-28-20-27(28)24-7-3-1-4-8-24/h1-14,25,27-28,30H,15-21H2,(H,31,33)/t27-,28+/m0/s1
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n/an/a 6n/an/an/an/a7.525



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)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM270464
PNG
(US10059668, Example 27 | US10059668, Example 37)
Show SMILES O=C(NS(=O)(=O)c1ccccc1)c1ccc(CN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)cc1
Show InChI InChI=1S/C28H31N3O3S/c32-28(30-35(33,34)25-9-5-2-6-10-25)23-13-11-21(12-14-23)20-31-17-15-24(16-18-31)29-27-19-26(27)22-7-3-1-4-8-22/h1-14,24,26-27,29H,15-20H2,(H,30,32)/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 US10059668 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM270490
PNG
(US10059668, Example 54)
Show SMILES O=C(NS(=O)(=O)C1CC1)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
Show InChI InChI=1S/C26H33N3O3S/c30-26(28-33(31,32)23-10-11-23)22-8-6-20(7-9-22)18-29-14-12-19(13-15-29)17-27-25-16-24(25)21-4-2-1-3-5-21/h1-9,19,23-25,27H,10-18H2,(H,28,30)/t24-,25+/m0/s1
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n/an/a 9n/an/an/an/a7.525



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)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM270488
PNG
(US10059668, Example 52)
Show SMILES CN(C(=O)\C=C\c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1)S(C)(=O)=O
Show InChI InChI=1S/C27H35N3O3S/c1-29(34(2,32)33)27(31)13-12-21-8-10-23(11-9-21)20-30-16-14-22(15-17-30)19-28-26-18-25(26)24-6-4-3-5-7-24/h3-13,22,25-26,28H,14-20H2,1-2H3/b13-12+/t25-,26+/m0/s1
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n/an/a 9n/an/an/an/a7.525



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)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301072
PNG
(4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H- pyrrolo[3,4-...)
Show SMILES Cn1ncc2cc(cnc12)-c1cnc(nc1-c1ccc(cc1)C#N)N1CCC2CNCC2CC1
Show InChI InChI=1S/C26H26N8/c1-33-25-22(15-31-33)10-21(14-29-25)23-16-30-26(32-24(23)18-4-2-17(11-27)3-5-18)34-8-6-19-12-28-13-20(19)7-9-34/h2-5,10,14-16,19-20,28H,6-9,12-13H2,1H3
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n/an/a<10n/an/an/an/an/an/a



Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301073
PNG
(4-[2-(4-aminopiperidin-1-yl)-5-(3- methylimidazo[4...)
Show SMILES Cn1cnc2cc(cnc12)-c1cnc(nc1-c1ccc(cc1)C#N)N1CCC(N)CC1
Show InChI InChI=1S/C23H22N8/c1-30-14-28-20-10-17(12-26-22(20)30)19-13-27-23(31-8-6-18(25)7-9-31)29-21(19)16-4-2-15(11-24)3-5-16/h2-5,10,12-14,18H,6-9,25H2,1H3
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301074
PNG
(4-[2-(4-aminopiperidin-1-yl)-5-(1- methylpyrazolo[...)
Show SMILES Cn1ncc2nc(ccc12)-c1cnc(nc1-c1ccc(cc1)C#N)N1CCC(N)CC1
Show InChI InChI=1S/C23H22N8/c1-30-21-7-6-19(28-20(21)14-27-30)18-13-26-23(31-10-8-17(25)9-11-31)29-22(18)16-4-2-15(12-24)3-5-16/h2-7,13-14,17H,8-11,25H2,1H3
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301075
PNG
(4-[2-(4-aminopiperidin-1-yl)-5-(2- methylpyrazolo[...)
Show SMILES Cn1ncc2cc(ncc12)-c1cnc(nc1-c1ccc(cc1)C#N)N1CCC(N)CC1
Show InChI InChI=1S/C23H22N8/c1-30-21-14-26-20(10-17(21)12-28-30)19-13-27-23(31-8-6-18(25)7-9-31)29-22(19)16-4-2-15(11-24)3-5-16/h2-5,10,12-14,18H,6-9,25H2,1H3
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301075
PNG
(4-[2-(4-aminopiperidin-1-yl)-5-(2- methylpyrazolo[...)
Show SMILES Cn1ncc2cc(ncc12)-c1cnc(nc1-c1ccc(cc1)C#N)N1CCC(N)CC1
Show InChI InChI=1S/C23H22N8/c1-30-21-14-26-20(10-17(21)12-28-30)19-13-27-23(31-8-6-18(25)7-9-31)29-22(19)16-4-2-15(11-24)3-5-16/h2-5,10,12-14,18H,6-9,25H2,1H3
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301077
PNG
(4-[2-(4-aminopiperidin-1-yl)-5-[2-(1- hydroxycyclo...)
Show SMILES NC1CCN(CC1)c1ncc(C#CC2(O)CCCC2)c(n1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C23H25N5O/c24-15-17-3-5-18(6-4-17)21-19(7-12-23(29)10-1-2-11-23)16-26-22(27-21)28-13-8-20(25)9-14-28/h3-6,16,20,29H,1-2,8-11,13-14,25H2
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301078
PNG
(4-[2-(4-aminopiperidin-1-yl)-5-[1- (oxolan-3-yl)py...)
Show SMILES NC1CCN(CC1)c1ncc(-c2cnn(c2)C2CCOC2)c(n1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C23H25N7O/c24-11-16-1-3-17(4-2-16)22-21(18-12-27-30(14-18)20-7-10-31-15-20)13-26-23(28-22)29-8-5-19(25)6-9-29/h1-4,12-14,19-20H,5-10,15,25H2
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n/an/a<10n/an/an/an/an/an/a



Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301079
PNG
(4-[2-(4-aminopiperidin-1-yl)-5-(1- methylbenzotria...)
Show SMILES Cn1nnc2cc(ccc12)-c1cnc(nc1-c1ccc(cc1)C#N)N1CCC(N)CC1
Show InChI InChI=1S/C23H22N8/c1-30-21-7-6-17(12-20(21)28-29-30)19-14-26-23(31-10-8-18(25)9-11-31)27-22(19)16-4-2-15(13-24)3-5-16/h2-7,12,14,18H,8-11,25H2,1H3
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n/an/a<10n/an/an/an/an/an/a



Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301080
PNG
(4-[2-(4-aminopiperidin-1-yl)-5-(2- methylpyrazolo[...)
Show SMILES Cn1cc2cc(ncc2n1)-c1cnc(nc1-c1ccc(cc1)C#N)N1CCC(N)CC1
Show InChI InChI=1S/C23H22N8/c1-30-14-17-10-20(26-13-21(17)29-30)19-12-27-23(31-8-6-18(25)7-9-31)28-22(19)16-4-2-15(11-24)3-5-16/h2-5,10,12-14,18H,6-9,25H2,1H3
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301081
PNG
(4-[2-(4-aminopiperidin-1-yl)-5-(2- methoxypyrimidi...)
Show SMILES COc1ncc(cn1)-c1cnc(nc1-c1ccc(cc1)C#N)N1CCC(N)CC1
Show InChI InChI=1S/C21H21N7O/c1-29-21-25-11-16(12-26-21)18-13-24-20(28-8-6-17(23)7-9-28)27-19(18)15-4-2-14(10-22)3-5-15/h2-5,11-13,17H,6-9,23H2,1H3
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301082
PNG
(4-[2-(4-aminopiperidin-1-yl)-5-(1,2- dimethylbenzi...)
Show SMILES Cc1nc2cc(ccc2n1C)-c1cnc(nc1-c1ccc(cc1)C#N)N1CCC(N)CC1
Show InChI InChI=1S/C25H25N7/c1-16-29-22-13-19(7-8-23(22)31(16)2)21-15-28-25(32-11-9-20(27)10-12-32)30-24(21)18-5-3-17(14-26)4-6-18/h3-8,13,15,20H,9-12,27H2,1-2H3
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301083
PNG
(4-[2-(4-aminopiperidin-1-yl)-5-(2- methylpyrazolo[...)
Show SMILES Cn1cc2ncc(cc2n1)-c1cnc(nc1-c1ccc(cc1)C#N)N1CCC(N)CC1
Show InChI InChI=1S/C23H22N8/c1-30-14-21-20(29-30)10-17(12-26-21)19-13-27-23(31-8-6-18(25)7-9-31)28-22(19)16-4-2-15(11-24)3-5-16/h2-5,10,12-14,18H,6-9,25H2,1H3
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301084
PNG
(4-[2-(4-aminopiperidin-1-yl)-5-(1- methylpyrrolo[3...)
Show SMILES Cn1ccc2nc(ccc12)-c1cnc(nc1-c1ccc(cc1)C#N)N1CCC(N)CC1
Show InChI InChI=1S/C24H23N7/c1-30-11-10-21-22(30)7-6-20(28-21)19-15-27-24(31-12-8-18(26)9-13-31)29-23(19)17-4-2-16(14-25)3-5-17/h2-7,10-11,15,18H,8-9,12-13,26H2,1H3
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301085
PNG
(4-[2-(4-aminopiperidin-1-yl)-5-[1- (oxolan-3-ylmet...)
Show SMILES NC1CCN(CC1)c1ncc(-c2cnn(CC3CCOC3)c2)c(n1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C24H27N7O/c25-11-17-1-3-19(4-2-17)23-22(13-27-24(29-23)30-8-5-21(26)6-9-30)20-12-28-31(15-20)14-18-7-10-32-16-18/h1-4,12-13,15,18,21H,5-10,14,16,26H2
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301086
PNG
(4-[2-(4-aminopiperidin-1-yl)-5-[1- (difluoromethyl...)
Show SMILES NC1CCN(CC1)c1ncc(-c2ccc3n(cnc3c2)C(F)F)c(n1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C24H21F2N7/c25-23(26)33-14-30-20-11-17(5-6-21(20)33)19-13-29-24(32-9-7-18(28)8-10-32)31-22(19)16-3-1-15(12-27)2-4-16/h1-6,11,13-14,18,23H,7-10,28H2
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301087
PNG
(4-[2-(4-aminopiperidin-1-yl)-5-[1- (2,2,2-trifluor...)
Show SMILES NC1CCN(CC1)c1ncc(-c2cnn(CC(F)(F)F)c2)c(n1)-c1ccc(C#N)c(F)c1
Show InChI InChI=1S/C21H19F4N7/c22-18-7-13(1-2-14(18)8-26)19-17(15-9-29-32(11-15)12-21(23,24)25)10-28-20(30-19)31-5-3-16(27)4-6-31/h1-2,7,9-11,16H,3-6,12,27H2
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301089
PNG
(4-[2-(4-aminopiperidin-1-yl)-5-(4- methylphenyl)py...)
Show SMILES Cc1ccc(cc1)-c1cnc(nc1-c1ccc(cc1)C#N)N1CCC(N)CC1
Show InChI InChI=1S/C23H23N5/c1-16-2-6-18(7-3-16)21-15-26-23(28-12-10-20(25)11-13-28)27-22(21)19-8-4-17(14-24)5-9-19/h2-9,15,20H,10-13,25H2,1H3
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301090
PNG
(4-[2-(4-aminopiperidin-1-yl)-5-(4- methoxyphenyl)p...)
Show SMILES COc1ccc(cc1)-c1cnc(nc1-c1ccc(cc1)C#N)N1CCC(N)CC1
Show InChI InChI=1S/C23H23N5O/c1-29-20-8-6-17(7-9-20)21-15-26-23(28-12-10-19(25)11-13-28)27-22(21)18-4-2-16(14-24)3-5-18/h2-9,15,19H,10-13,25H2,1H3
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301091
PNG
(4-[2-(4-aminopiperidin-1-yl)-5-(3- fluoro-4-methox...)
Show SMILES COc1ccc(cc1F)-c1cnc(nc1-c1ccc(cc1)C#N)N1CCC(N)CC1
Show InChI InChI=1S/C23H22FN5O/c1-30-21-7-6-17(12-20(21)24)19-14-27-23(29-10-8-18(26)9-11-29)28-22(19)16-4-2-15(13-25)3-5-16/h2-7,12,14,18H,8-11,26H2,1H3
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301092
PNG
(4-[2-(4-aminopiperidin-1-yl)-5-(2- methylpyrazolo[...)
Show SMILES Cn1cc2cc(cnc2n1)-c1cnc(nc1-c1ccc(cc1)C#N)N1CCC(N)CC1
Show InChI InChI=1S/C23H22N8/c1-30-14-18-10-17(12-26-22(18)29-30)20-13-27-23(31-8-6-19(25)7-9-31)28-21(20)16-4-2-15(11-24)3-5-16/h2-5,10,12-14,19H,6-9,25H2,1H3
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301094
PNG
(4-[2-(4-aminopiperidin-1-yl)-5-(1- methylbenzimida...)
Show SMILES Cn1cnc2cc(ccc12)-c1cnc(nc1-c1ccc(C#N)c(F)c1)N1CCC(N)CC1
Show InChI InChI=1S/C24H22FN7/c1-31-14-29-21-11-15(4-5-22(21)31)19-13-28-24(32-8-6-18(27)7-9-32)30-23(19)16-2-3-17(12-26)20(25)10-16/h2-5,10-11,13-14,18H,6-9,27H2,1H3
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301096
PNG
(2-fluoro-4-[2-[4- (methylamino)piperidin-1-yl]-5-[...)
Show SMILES CNC1CCN(CC1)c1ncc(-c2cnn(CC(F)(F)F)c2)c(n1)-c1ccc(C#N)c(F)c1
Show InChI InChI=1S/C22H21F4N7/c1-28-17-4-6-32(7-5-17)21-29-11-18(16-10-30-33(12-16)13-22(24,25)26)20(31-21)14-2-3-15(9-27)19(23)8-14/h2-3,8,10-12,17,28H,4-7,13H2,1H3
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301097
PNG
(4-[2-(4-aminopiperidin-1-yl)-5-(2- methylpyrimidin...)
Show SMILES Cc1ncc(cn1)-c1cnc(nc1-c1ccc(cc1)C#N)N1CCC(N)CC1
Show InChI InChI=1S/C21H21N7/c1-14-24-11-17(12-25-14)19-13-26-21(28-8-6-18(23)7-9-28)27-20(19)16-4-2-15(10-22)3-5-16/h2-5,11-13,18H,6-9,23H2,1H3
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301008
PNG
(4-[5-(4-methylphenyl)-1-[[(3R)- pyrrolidin-3-yl]me...)
Show SMILES Cc1ccc(cc1)-c1nc2ccn(C[C@@H]3CCNC3)c2cc1-c1ccc(cc1)C#N
Show InChI InChI=1S/C26H24N4/c1-18-2-6-22(7-3-18)26-23(21-8-4-19(15-27)5-9-21)14-25-24(29-26)11-13-30(25)17-20-10-12-28-16-20/h2-9,11,13-14,20,28H,10,12,16-17H2,1H3/t20-/m1/s1
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301010
PNG
(4-[5-(4-methylphenyl)-1-[[(3S)- pyrrolidin-3-yl]me...)
Show SMILES Cc1ccc(cc1)-c1nc2ccn(C[C@H]3CCNC3)c2cc1-c1ccc(cc1)C#N
Show InChI InChI=1S/C26H24N4/c1-18-2-6-22(7-3-18)26-23(21-8-4-19(15-27)5-9-21)14-25-24(29-26)11-13-30(25)17-20-10-12-28-16-20/h2-9,11,13-14,20,28H,10,12,16-17H2,1H3/t20-/m0/s1
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301012
PNG
(4-[5-(4-fluorophenyl)-1-[[(3S)- pyrrolidin-3-yl]me...)
Show SMILES Fc1ccc(cc1)-c1nc2ccn(C[C@H]3CCNC3)c2cc1-c1ccc(cc1)C#N
Show InChI InChI=1S/C25H21FN4/c26-21-7-5-20(6-8-21)25-22(19-3-1-17(14-27)2-4-19)13-24-23(29-25)10-12-30(24)16-18-9-11-28-15-18/h1-8,10,12-13,18,28H,9,11,15-16H2/t18-/m0/s1
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301014
PNG
(4-[5-morpholin-4-yl-1-[[(3S)- pyrrolidin-3-yl]meth...)
Show SMILES N#Cc1ccc(cc1)-c1cc2n(C[C@H]3CCNC3)ccc2nc1N1CCOCC1
Show InChI InChI=1S/C23H25N5O/c24-14-17-1-3-19(4-2-17)20-13-22-21(26-23(20)27-9-11-29-12-10-27)6-8-28(22)16-18-5-7-25-15-18/h1-4,6,8,13,18,25H,5,7,9-12,15-16H2/t18-/m0/s1
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301016
PNG
(4-[1-[(3-fluoropyrrolidin-3-yl)methyl]- 5-(4-methy...)
Show SMILES Cc1ccc(cc1)-c1nc2ccn(CC3(F)CCNC3)c2cc1-c1ccc(cc1)C#N
Show InChI InChI=1S/C26H23FN4/c1-18-2-6-21(7-3-18)25-22(20-8-4-19(15-28)5-9-20)14-24-23(30-25)10-13-31(24)17-26(27)11-12-29-16-26/h2-10,13-14,29H,11-12,16-17H2,1H3
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301017
PNG
(4-[5-(4-methylphenyl)-1-[[(2R)- morpholin-2-yl]met...)
Show SMILES Cc1ccc(cc1)-c1nc2ccn(C[C@H]3CNCCO3)c2cc1-c1ccc(cc1)C#N
Show InChI InChI=1S/C26H24N4O/c1-18-2-6-21(7-3-18)26-23(20-8-4-19(15-27)5-9-20)14-25-24(29-26)10-12-30(25)17-22-16-28-11-13-31-22/h2-10,12,14,22,28H,11,13,16-17H2,1H3/t22-/m1/s1
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301018
PNG
(4-[5-(4-fluorophenyl)-1-[[(2R)- morpholin-2-yl]met...)
Show SMILES Fc1ccc(cc1)-c1nc2ccn(C[C@H]3CNCCO3)c2cc1-c1ccc(cc1)C#N
Show InChI InChI=1S/C25H21FN4O/c26-20-7-5-19(6-8-20)25-22(18-3-1-17(14-27)2-4-18)13-24-23(29-25)9-11-30(24)16-21-15-28-10-12-31-21/h1-9,11,13,21,28H,10,12,15-16H2/t21-/m1/s1
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301019
PNG
(4-[1-(3-aminopropyl)-5-(4- methylphenyl)pyrrolo[3,...)
Show SMILES Cc1ccc(cc1)-c1nc2ccn(CCCN)c2cc1-c1ccc(cc1)C#N
Show InChI InChI=1S/C24H22N4/c1-17-3-7-20(8-4-17)24-21(19-9-5-18(16-26)6-10-19)15-23-22(27-24)11-14-28(23)13-2-12-25/h3-11,14-15H,2,12-13,25H2,1H3
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301020
PNG
(4-[5-(4-methylphenyl)-1-(pyrrolidin-3- ylmethyl)py...)
Show SMILES Cc1ccc(cc1)-c1nc2cnn(CC3CCNC3)c2cc1-c1ccc(cc1)C#N
Show InChI InChI=1S/C25H23N5/c1-17-2-6-21(7-3-17)25-22(20-8-4-18(13-26)5-9-20)12-24-23(29-25)15-28-30(24)16-19-10-11-27-14-19/h2-9,12,15,19,27H,10-11,14,16H2,1H3
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301021
PNG
(4-[5-(4-methylphenyl)-1-(piperidin-4- ylmethyl)pyr...)
Show SMILES Cc1ccc(cc1)-c1nc2cnn(CC3CCNCC3)c2cc1-c1ccc(cc1)C#N
Show InChI InChI=1S/C26H25N5/c1-18-2-6-22(7-3-18)26-23(21-8-4-19(15-27)5-9-21)14-25-24(30-26)16-29-31(25)17-20-10-12-28-13-11-20/h2-9,14,16,20,28H,10-13,17H2,1H3
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301022
PNG
(4-[1-[[(1S,5R)-3- azabicyclo[3.1.0]hexan-6-yl]meth...)
Show SMILES Cc1ccc(cc1)-c1nc2cnn(C[C@H]3[C@@H]4CNC[C@H]34)c2cc1-c1ccc(cc1)[N+]#[C-]
Show InChI InChI=1S/C26H23N5/c1-16-3-5-18(6-4-16)26-20(17-7-9-19(27-2)10-8-17)11-25-24(30-26)14-29-31(25)15-23-21-12-28-13-22(21)23/h3-11,14,21-23,28H,12-13,15H2,1H3/t21-,22+,23+
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50158880
PNG
(CHEMBL3785783 | US10131664, Example 16)
Show SMILES Cc1ccc(cc1)-c1cnc(NC[C@H]2CCNC2)nc1-c1ccc(cc1)C#N
Show InChI InChI=1S/C23H23N5/c1-16-2-6-19(7-3-16)21-15-27-23(26-14-18-10-11-25-13-18)28-22(21)20-8-4-17(12-24)5-9-20/h2-9,15,18,25H,10-11,13-14H2,1H3,(H,26,27,28)/t18-/m0/s1
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n/an/a<10n/an/an/an/an/an/a



Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM301025
PNG
(4-[5-(4-fluorophenyl)-2-{[(3S)- pyrrolidin-3- ylme...)
Show SMILES Fc1ccc(cc1)-c1cnc(NC[C@H]2CCNC2)nc1-c1ccc(cc1)C#N
Show InChI InChI=1S/C22H20FN5/c23-19-7-5-17(6-8-19)20-14-27-22(26-13-16-9-10-25-12-16)28-21(20)18-3-1-15(11-24)2-4-18/h1-8,14,16,25H,9-10,12-13H2,(H,26,27,28)/t16-/m0/s1
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Celgene Quanticel Research, Inc.

US Patent


Assay Description
The enzymatic assay of LSD1 activity is based on Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The inhibitory properties ...


US Patent US10131664 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM270442
PNG
(US10059668, Example 5)
Show SMILES O=C(NOc1ccccc1)\C=C\c1ccc(CN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)cc1
Show InChI InChI=1S/C30H33N3O2/c34-30(32-35-27-9-5-2-6-10-27)16-15-23-11-13-24(14-12-23)22-33-19-17-26(18-20-33)31-29-21-28(29)25-7-3-1-4-8-25/h1-16,26,28-29,31H,17-22H2,(H,32,34)/b16-15+/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 US10059668 (2018)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM270443
PNG
(US10059668, Example 6)
Show SMILES O=C(NOCc1ccccc1)\C=C\c1ccc(CN2CCC(CC2)N[C@@H]2C[C@H]2c2ccccc2)cc1
Show InChI InChI=1S/C31H35N3O2/c35-31(33-36-23-26-7-3-1-4-8-26)16-15-24-11-13-25(14-12-24)22-34-19-17-28(18-20-34)32-30-21-29(30)27-9-5-2-6-10-27/h1-16,28-30,32H,17-23H2,(H,33,35)/b16-15+/t29-,30+/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)

More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50158880
PNG
(CHEMBL3785783 | US10131664, Example 16)
Show SMILES Cc1ccc(cc1)-c1cnc(NC[C@H]2CCNC2)nc1-c1ccc(cc1)C#N
Show InChI InChI=1S/C23H23N5/c1-16-2-6-19(7-3-16)21-15-27-23(26-14-18-10-11-25-13-18)28-22(21)20-8-4-17(12-24)5-9-20/h2-9,15,18,25H,10-11,13-14H2,1H3,(H,26,27,28)/t18-/m0/s1
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n/an/a<10n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of full length human KDM1A expressed in Escherichia coli using biotin-H3K4me1 as substrate incubated for 1 hr by TR-FRET assay


J Med Chem 59: 1308-29 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01758
BindingDB Entry DOI: 10.7270/Q2MP5559
More data for this
Ligand-Target Pair
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