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Compile Data Set for Download or QSAR

Found 46 hits Enz. Inhib. hit(s) with all data for entry = 50043731   
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))
BDBM50445346
PNG
(CHEMBL3104250)
Show SMILES CC(=NNC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1)c1cc(Cl)ccc1O |w:2.2|
Show InChI InChI=1S/C19H20ClN3O5S/c1-13(17-12-15(20)5-6-18(17)24)21-22-19(25)14-3-2-4-16(11-14)29(26,27)23-7-9-28-10-8-23/h2-6,11-12,24H,7-10H2,1H3,(H,22,25)
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14n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Non-competitive inhibition of recombinant full-length His6-tagged LSD1 (unknown origin) using dimethylated K4N-terminal H3 peptide as substrate at 1 ...


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445346
PNG
(CHEMBL3104250)
Show SMILES CC(=NNC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1)c1cc(Cl)ccc1O |w:2.2|
Show InChI InChI=1S/C19H20ClN3O5S/c1-13(17-12-15(20)5-6-18(17)24)21-22-19(25)14-3-2-4-16(11-14)29(26,27)23-7-9-28-10-8-23/h2-6,11-12,24H,7-10H2,1H3,(H,22,25)
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32n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Non-competitive inhibition of recombinant full-length His6-tagged LSD1 (unknown origin) using dimethylated K4N-terminal H3 peptide as substrate at 10...


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445346
PNG
(CHEMBL3104250)
Show SMILES CC(=NNC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1)c1cc(Cl)ccc1O |w:2.2|
Show InChI InChI=1S/C19H20ClN3O5S/c1-13(17-12-15(20)5-6-18(17)24)21-22-19(25)14-3-2-4-16(11-14)29(26,27)23-7-9-28-10-8-23/h2-6,11-12,24H,7-10H2,1H3,(H,22,25)
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35n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Non-competitive inhibition of recombinant full-length His6-tagged LSD1 (unknown origin) using dimethylated K4N-terminal H3 peptide as substrate at 30...


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445346
PNG
(CHEMBL3104250)
Show SMILES CC(=NNC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1)c1cc(Cl)ccc1O |w:2.2|
Show InChI InChI=1S/C19H20ClN3O5S/c1-13(17-12-15(20)5-6-18(17)24)21-22-19(25)14-3-2-4-16(11-14)29(26,27)23-7-9-28-10-8-23/h2-6,11-12,24H,7-10H2,1H3,(H,22,25)
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35n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Non-competitive inhibition of recombinant full-length His6-tagged LSD1 (unknown origin) using dimethylated K4N-terminal H3 peptide as substrate at 3 ...


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445346
PNG
(CHEMBL3104250)
Show SMILES CC(=NNC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1)c1cc(Cl)ccc1O |w:2.2|
Show InChI InChI=1S/C19H20ClN3O5S/c1-13(17-12-15(20)5-6-18(17)24)21-22-19(25)14-3-2-4-16(11-14)29(26,27)23-7-9-28-10-8-23/h2-6,11-12,24H,7-10H2,1H3,(H,22,25)
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55n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Non-competitive inhibition of recombinant full-length His6-tagged LSD1 (unknown origin) using dimethylated K4N-terminal H3 peptide as substrate at 10...


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445346
PNG
(CHEMBL3104250)
Show SMILES CC(=NNC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1)c1cc(Cl)ccc1O |w:2.2|
Show InChI InChI=1S/C19H20ClN3O5S/c1-13(17-12-15(20)5-6-18(17)24)21-22-19(25)14-3-2-4-16(11-14)29(26,27)23-7-9-28-10-8-23/h2-6,11-12,24H,7-10H2,1H3,(H,22,25)
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n/an/a 13n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445347
PNG
(CHEMBL3104252)
Show SMILES CN(C)S(=O)(=O)c1cccc(c1)C(=O)NN=C(C)c1cc(Cl)ccc1O |w:15.15|
Show InChI InChI=1S/C17H18ClN3O4S/c1-11(15-10-13(18)7-8-16(15)22)19-20-17(23)12-5-4-6-14(9-12)26(24,25)21(2)3/h4-10,22H,1-3H3,(H,20,23)
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n/an/a 14n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445348
PNG
(CHEMBL3104350)
Show SMILES CC(=NNC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1)c1ccccc1O |w:2.2|
Show InChI InChI=1S/C19H21N3O5S/c1-14(17-7-2-3-8-18(17)23)20-21-19(24)15-5-4-6-16(13-15)28(25,26)22-9-11-27-12-10-22/h2-8,13,23H,9-12H2,1H3,(H,21,24)
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n/an/a 19n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445349
PNG
(CHEMBL3104261 | US9676701, 63 Enantiomers of 4R...)
Show SMILES N[C@@H]1C[C@H]1c1ccc(cc1)-c1cccc(O)c1 |r|
Show InChI InChI=1S/C15H15NO/c16-15-9-14(15)11-6-4-10(5-7-11)12-2-1-3-13(17)8-12/h1-8,14-15,17H,9,16H2/t14-,15+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 using dimethylated H3K4 peptide as substrate after 1 hr


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445366
PNG
(CHEMBL3104342)
Show SMILES COc1cccc(c1)-c1ccc(cc1)[C@@H]1C[C@H]1NCC(=O)N1CCN(C)CC1 |r|
Show InChI InChI=1S/C23H29N3O2/c1-25-10-12-26(13-11-25)23(27)16-24-22-15-21(22)18-8-6-17(7-9-18)19-4-3-5-20(14-19)28-2/h3-9,14,21-22,24H,10-13,15-16H2,1-2H3/t21-,22+/m0/s1
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n/an/a 25n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 using dimethylated H3K4 peptide as substrate after 1 hr


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445345
PNG
(CHEMBL3104340)
Show SMILES CN(C)[C@@H]1CCN(CCN[C@H]2C[C@@H]2c2ccccc2)C1 |r|
Show InChI InChI=1S/C17H27N3/c1-19(2)15-8-10-20(13-15)11-9-18-17-12-16(17)14-6-4-3-5-7-14/h3-7,15-18H,8-13H2,1-2H3/t15-,16-,17+/m1/s1
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n/an/a 100n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 using dimethylated H3K4 peptide as substrate after 1 hr


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445344
PNG
(CHEMBL3104249)
Show SMILES CC(=NNC(=O)c1ccccc1)c1cc(Cl)ccc1O |w:2.2|
Show InChI InChI=1S/C15H13ClN2O2/c1-10(13-9-12(16)7-8-14(13)19)17-18-15(20)11-5-3-2-4-6-11/h2-9,19H,1H3,(H,18,20)
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n/an/a 128n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445343
PNG
(CHEMBL3104348 | US9555024, 4)
Show SMILES Oc1ccccc1\C=N\NC(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C14H11BrN2O2/c15-12-7-5-10(6-8-12)14(19)17-16-9-11-3-1-2-4-13(11)18/h1-9,18H,(H,17,19)/b16-9+
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n/an/a 196n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445342
PNG
(CHEMBL199600)
Show SMILES Oc1ccc(cc1)C(=O)NN=Cc1ccccc1O |w:11.12|
Show InChI InChI=1S/C14H12N2O3/c17-12-7-5-10(6-8-12)14(19)16-15-9-11-3-1-2-4-13(11)18/h1-9,17-18H,(H,16,19)
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n/an/a 218n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445365
PNG
(CHEMBL3104344)
Show SMILES CCNCCCNC\C=C/CNCCCNCC
Show InChI InChI=1S/C14H32N4/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2/h5-6,15-18H,3-4,7-14H2,1-2H3/b6-5-
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n/an/a 250n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate by chemiluminescence assay


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445341
PNG
(CHEMBL3104346 | US9555024, 2)
Show SMILES Oc1ccc(cc1)C(=O)N\N=C\c1cc(Cl)ccc1O
Show InChI InChI=1S/C14H11ClN2O3/c15-11-3-6-13(19)10(7-11)8-16-17-14(20)9-1-4-12(18)5-2-9/h1-8,18-19H,(H,17,20)/b16-8+
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n/an/a 275n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445340
PNG
(CHEMBL3104347)
Show SMILES CC(=NNC(=O)c1ccc(O)cc1)c1ccccc1O |w:2.2|
Show InChI InChI=1S/C15H14N2O3/c1-10(13-4-2-3-5-14(13)19)16-17-15(20)11-6-8-12(18)9-7-11/h2-9,18-19H,1H3,(H,17,20)
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n/an/a 291n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445339
PNG
(CHEMBL3104349 | US9555024, 5)
Show SMILES Oc1ccccc1\C=N\NC(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C14H11ClN2O2/c15-12-6-3-5-10(8-12)14(19)17-16-9-11-4-1-2-7-13(11)18/h1-9,18H,(H,17,19)/b16-9+
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n/an/a 333n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346585
PNG
(CHEMBL1795980 | S2101)
Show SMILES NC1CC1c1cc(F)cc(F)c1OCc1ccccc1
Show InChI InChI=1S/C16H15F2NO/c17-11-6-13(12-8-15(12)19)16(14(18)7-11)20-9-10-4-2-1-3-5-10/h1-7,12,15H,8-9,19H2
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n/an/a 990n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 using dimethylated H3K4 peptide as substrate after 1 hr


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346864
PNG
(CHEMBL1797641 | CHEMBL3104337 | US8765820, 8)
Show SMILES NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
Show InChI InChI=1S/C26H27N3O3/c27-23-16-22(23)20-11-13-21(14-12-20)28-25(30)24(15-18-7-3-1-4-8-18)29-26(31)32-17-19-9-5-2-6-10-19/h1-14,22-24H,15-17,27H2,(H,28,30)(H,29,31)
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 using dimethylated H3K4 peptide as substrate after 1 hr


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445337
PNG
(CHEMBL3104339)
Show SMILES NC1CC1c1ccc(OCCC(NC(=O)c2ccc(O)cc2)C(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C26H27N3O4/c27-23-16-22(23)17-8-12-21(13-9-17)33-15-14-24(26(32)28-19-4-2-1-3-5-19)29-25(31)18-6-10-20(30)11-7-18/h1-13,22-24,30H,14-16,27H2,(H,28,32)(H,29,31)
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n/an/a 1.90E+3n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 using dimethylated H3K4 peptide as substrate after 1 hr


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445336
PNG
(CHEMBL1797639)
Show SMILES NC1CC1c1cccc(OCC[C@H](NC(=O)c2ccccc2)C(=O)NCc2ccccc2)c1 |r|
Show InChI InChI=1S/C27H29N3O3/c28-24-17-23(24)21-12-7-13-22(16-21)33-15-14-25(30-26(31)20-10-5-2-6-11-20)27(32)29-18-19-8-3-1-4-9-19/h1-13,16,23-25H,14-15,17-18,28H2,(H,29,32)(H,30,31)/t23?,24?,25-/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 using dimethylated H3K4 peptide as substrate after 1 hr


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445350
PNG
(CHEMBL3104253)
Show SMILES CCC(=NNC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1)c1cc(Cl)ccc1O |w:3.3|
Show InChI InChI=1S/C20H22ClN3O5S/c1-2-18(17-13-15(21)6-7-19(17)25)22-23-20(26)14-4-3-5-16(12-14)30(27,28)24-8-10-29-11-9-24/h3-7,12-13,25H,2,8-11H2,1H3,(H,23,26)
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University of Utah

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445332
PNG
(CHEMBL3104251)
Show SMILES CC(=NNC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1)c1cc(Cl)ccc1Cl |w:2.2|
Show InChI InChI=1S/C19H19Cl2N3O4S/c1-13(17-12-15(20)5-6-18(17)21)22-23-19(25)14-3-2-4-16(11-14)29(26,27)24-7-9-28-10-8-24/h2-6,11-12H,7-10H2,1H3,(H,23,25)
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University of Utah

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445362
PNG
(CHEMBL3104254)
Show SMILES CC(=NNC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1)c1cccc(Cl)c1F |w:2.2|
Show InChI InChI=1S/C19H19ClFN3O4S/c1-13(16-6-3-7-17(20)18(16)21)22-23-19(25)14-4-2-5-15(12-14)29(26,27)24-8-10-28-11-9-24/h2-7,12H,8-11H2,1H3,(H,23,25)
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University of Utah

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445361
PNG
(CHEMBL3104255)
Show SMILES CC(=NNC(=O)c1ccccc1)c1c(O)cccc1O |w:2.2|
Show InChI InChI=1S/C15H14N2O3/c1-10(14-12(18)8-5-9-13(14)19)16-17-15(20)11-6-3-2-4-7-11/h2-9,18-19H,1H3,(H,17,20)
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University of Utah

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445360
PNG
(CHEMBL3104256)
Show SMILES CC(=NNC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1)c1ccnc(Cl)c1 |w:2.2|
Show InChI InChI=1S/C18H19ClN4O4S/c1-13(14-5-6-20-17(19)12-14)21-22-18(24)15-3-2-4-16(11-15)28(25,26)23-7-9-27-10-8-23/h2-6,11-12H,7-10H2,1H3,(H,22,24)
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University of Utah

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445359
PNG
(CHEMBL3104257)
Show SMILES CC(=NNC(=O)c1ccc(Cl)c(Br)c1)c1cc(Cl)ccc1O |w:2.2|
Show InChI InChI=1S/C15H11BrCl2N2O2/c1-8(11-7-10(17)3-5-14(11)21)19-20-15(22)9-2-4-13(18)12(16)6-9/h2-7,21H,1H3,(H,20,22)
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University of Utah

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445358
PNG
(CHEMBL3104258)
Show SMILES CC(=NNC(=O)c1cnc(Cl)c(Br)c1)c1cc(Cl)ccc1O |w:2.2|
Show InChI InChI=1S/C14H10BrCl2N3O2/c1-7(10-5-9(16)2-3-12(10)21)19-20-14(22)8-4-11(15)13(17)18-6-8/h2-6,21H,1H3,(H,20,22)
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University of Utah

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445357
PNG
(CHEMBL3104259)
Show SMILES CC(=NNC(=O)c1cncc(Cl)c1)c1cc(Cl)ccc1O |w:2.2|
Show InChI InChI=1S/C14H11Cl2N3O2/c1-8(12-5-10(15)2-3-13(12)20)18-19-14(21)9-4-11(16)7-17-6-9/h2-7,20H,1H3,(H,19,21)
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University of Utah

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445356
PNG
(CHEMBL3104260)
Show SMILES CC(=NNC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1)c1cccnc1 |w:2.2|
Show InChI InChI=1S/C18H20N4O4S/c1-14(16-5-3-7-19-13-16)20-21-18(23)15-4-2-6-17(12-15)27(24,25)22-8-10-26-11-9-22/h2-7,12-13H,8-11H2,1H3,(H,21,23)
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University of Utah

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445333
PNG
(CHEMBL3104248)
Show SMILES CCN(CC)c1cccc(c1)C(=O)NN=C(C)c1cccc(C)c1 |w:14.14|
Show InChI InChI=1S/C20H25N3O/c1-5-23(6-2)19-12-8-11-18(14-19)20(24)22-21-16(4)17-10-7-9-15(3)13-17/h7-14H,5-6H2,1-4H3,(H,22,24)
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University of Utah

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445334
PNG
(CHEMBL3104247 | US9555024, 7)
Show SMILES Fc1ccc(cc1C(=O)NNC(=O)c1cccc(Cl)c1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C18H17ClFN3O5S/c19-13-3-1-2-12(10-13)17(24)21-22-18(25)15-11-14(4-5-16(15)20)29(26,27)23-6-8-28-9-7-23/h1-5,10-11H,6-9H2,(H,21,24)(H,22,25)
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University of Utah

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445335
PNG
(CHEMBL3104246 | US9555024, 6)
Show SMILES COc1ccc(Cl)cc1C(=O)NNC(=O)c1cc(ccc1F)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C19H19ClFN3O6S/c1-29-17-5-2-12(20)10-15(17)19(26)23-22-18(25)14-11-13(3-4-16(14)21)31(27,28)24-6-8-30-9-7-24/h2-5,10-11H,6-9H2,1H3,(H,22,25)(H,23,26)
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University of Utah

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445355
PNG
(CHEMBL3104345)
Show SMILES COC(=O)c1cc(CN2CCN(CC2)C(N)=N)cc(c1)C(=O)N1CCN(CC1)C(=O)c1ccc(C=N)cc1
Show InChI InChI=1S/C27H33N7O4/c1-38-26(37)23-15-20(18-31-6-8-34(9-7-31)27(29)30)14-22(16-23)25(36)33-12-10-32(11-13-33)24(35)21-4-2-19(17-28)3-5-21/h2-5,14-17,28H,6-13,18H2,1H3,(H3,29,30)
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n/an/a 5.20E+3n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human recombinant LSD1 using dimethylated H3K4 peptide as substrate by mass spectrometric analysis


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50445346
PNG
(CHEMBL3104250)
Show SMILES CC(=NNC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1)c1cc(Cl)ccc1O |w:2.2|
Show InChI InChI=1S/C19H20ClN3O5S/c1-13(17-12-15(20)5-6-18(17)24)21-22-19(25)14-3-2-4-16(11-14)29(26,27)23-7-9-28-10-8-23/h2-6,11-12,24H,7-10H2,1H3,(H,22,25)
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n/an/a 8.04E+3n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445354
PNG
(CHEMBL3104338)
Show SMILES NC1CC1c1ccc(OCCCC(=O)NCc2ccccc2)cc1
Show InChI InChI=1S/C20H24N2O2/c21-19-13-18(19)16-8-10-17(11-9-16)24-12-4-7-20(23)22-14-15-5-2-1-3-6-15/h1-3,5-6,8-11,18-19H,4,7,12-14,21H2,(H,22,23)
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n/an/a 9.70E+3n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 using dimethylated H3K4 peptide as substrate after 1 hr


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50445346
PNG
(CHEMBL3104250)
Show SMILES CC(=NNC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1)c1cc(Cl)ccc1O |w:2.2|
Show InChI InChI=1S/C19H20ClN3O5S/c1-13(17-12-15(20)5-6-18(17)24)21-22-19(25)14-3-2-4-16(11-14)29(26,27)23-7-9-28-10-8-23/h2-6,11-12,24H,7-10H2,1H3,(H,22,25)
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n/an/a 9.76E+3n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445353
PNG
(CHEMBL3104351)
Show SMILES CC(=NNC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1)c1cccc2ccccc12 |w:2.2|
Show InChI InChI=1S/C23H23N3O4S/c1-17(21-11-5-7-18-6-2-3-10-22(18)21)24-25-23(27)19-8-4-9-20(16-19)31(28,29)26-12-14-30-15-13-26/h2-11,16H,12-15H2,1H3,(H,25,27)
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University of Utah

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50445346
PNG
(CHEMBL3104250)
Show SMILES CC(=NNC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1)c1cc(Cl)ccc1O |w:2.2|
Show InChI InChI=1S/C19H20ClN3O5S/c1-13(17-12-15(20)5-6-18(17)24)21-22-19(25)14-3-2-4-16(11-14)29(26,27)23-7-9-28-10-8-23/h2-6,11-12,24H,7-10H2,1H3,(H,22,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50445346
PNG
(CHEMBL3104250)
Show SMILES CC(=NNC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1)c1cc(Cl)ccc1O |w:2.2|
Show InChI InChI=1S/C19H20ClN3O5S/c1-13(17-12-15(20)5-6-18(17)24)21-22-19(25)14-3-2-4-16(11-14)29(26,27)23-7-9-28-10-8-23/h2-6,11-12,24H,7-10H2,1H3,(H,22,25)
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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445364
PNG
(CHEMBL3104343)
Show SMILES N[C@H]1C[C@@H]1c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C15H15NO/c16-15-10-14(15)11-6-8-13(9-7-11)17-12-4-2-1-3-5-12/h1-9,14-15H,10,16H2/t14-,15+/m1/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 using dimethylated H3K4 peptide as substrate after 1 hr


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445363
PNG
(CHEMBL3104341)
Show SMILES C(N[C@@H]1C[C@H]1c1ccccc1)c1c[nH]c2ccccc12 |r|
Show InChI InChI=1S/C18H18N2/c1-2-6-13(7-3-1)16-10-18(16)20-12-14-11-19-17-9-5-4-8-15(14)17/h1-9,11,16,18-20H,10,12H2/t16-,18+/m0/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 using dimethylated H3K4 peptide as substrate after 1 hr


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445352
PNG
(CHEMBL1086207)
Show SMILES S=C(NCCCNCCCCCCCNCCCNC(=S)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C43H58N6S2/c50-42(48-34-40(36-20-8-4-9-21-36)37-22-10-5-11-23-37)46-32-18-30-44-28-16-2-1-3-17-29-45-31-19-33-47-43(51)49-35-41(38-24-12-6-13-25-38)39-26-14-7-15-27-39/h4-15,20-27,40-41,44-45H,1-3,16-19,28-35H2,(H2,46,48,50)(H2,47,49,51)
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n/an/a 1.95E+4n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate by chemiluminescence assay


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50240772
PNG
((1R,2S)-(-)-2-phenylcyclopropylamine | (1R,2S)-2-p...)
Show SMILES N[C@@H]1C[C@H]1c1ccccc1 |r|
Show InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1
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n/an/a 3.97E+4n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 using dimethylated H3K4 peptide as substrate after 1 hr


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50445351
PNG
(NAMOLINE)
Show SMILES [O-][N+](=O)c1ccc2oc(c(Cl)c(=O)c2c1)C(F)(F)F
Show InChI InChI=1S/C10H3ClF3NO4/c11-7-8(16)5-3-4(15(17)18)1-2-6(5)19-9(7)10(12,13)14/h1-3H
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n/an/a 5.10E+4n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant LSD1 (2 to 852) (unknown origin) using H3K4me2 as substrate by fluorescence assay


J Med Chem 56: 9496-508 (2014)


Article DOI: 10.1021/jm400870h
BindingDB Entry DOI: 10.7270/Q2Z60QJ7
More data for this
Ligand-Target Pair