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Compile Data Set for Download or QSAR

Found 303 hits with Last Name = 'dessanti' and Initial = 'p'   
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))
BDBM50346863
PNG
(CHEMBL1797640 | US8765820, 5b)
Show SMILES NC1CC1c1ccc(NC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C16H16N2O/c17-15-10-14(15)11-6-8-13(9-7-11)18-16(19)12-4-2-1-3-5-12/h1-9,14-15H,10,17H2,(H,18,19)
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1.10E+3n/an/an/an/an/an/an/an/a



Sapienza University of Roma

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin)


Eur J Med Chem 94: 163-74 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.060
BindingDB Entry DOI: 10.7270/Q2JQ12QF
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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1.30E+3n/an/an/an/an/an/an/an/a



Sapienza University of Roma

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin)


ACS Med Chem Lett 6: 173-7 (2015)


Article DOI: 10.1021/ml500424z
BindingDB Entry DOI: 10.7270/Q2833TQM
More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50236453
PNG
(CHEMBL4068323)
Show SMILES CN1CCC(CC1)Oc1ccc(OCc2ccccc2NC(=O)c2cc3sccc3n2C)cc1
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2.30E+3n/an/an/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-glucosidase of sweet almond


J Med Chem 60: 1693-1715 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50236360
PNG
(CHEMBL4066708)
Show SMILES COCc1cccc(NC(=O)c2cc3sccc3n2C)c1
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4.30E+4n/an/an/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL




J Med Chem 60: 1673-1692 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01018
BindingDB Entry DOI: 10.7270/Q26112KN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50236359
PNG
(CHEMBL4086085)
Show SMILES CC(=O)c1ccc(CN2CCC3(C2)CCNCC3)cc1
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4.84E+4n/an/an/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL




J Med Chem 60: 1673-1692 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01018
BindingDB Entry DOI: 10.7270/Q26112KN
More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50155773
PNG
(CHEMBL3781751 | US9469597, 5)
Show SMILES [H][C@@]1(CC[C@H](N)CC1)N[C@@H]1C[C@H]1c1ccccc1 |r,wU:9.9,wD:11.13,4.4,1.0,(-4.65,6.17,;-4.67,5.14,;-4.65,3.62,;-5.99,2.87,;-7.32,3.66,;-8.39,3.05,;-7.3,5.2,;-5.95,5.95,;-3.34,4.36,;-3.36,2.83,;-4.13,1.49,;-2.67,1.54,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;,-1.54,;-1.33,-.77,)|
Show InChI InChI=1/C15H22N2/c16-12-6-8-13(9-7-12)17-15-10-14(15)11-4-2-1-3-5-11/h1-5,12-15,17H,6-10,16H2/t12-,13-,14-,15+/s2
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n/an/a 0.380n/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL




J Med Chem 60: 1693-1715 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX
More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM254603
PNG
(US10214477, Example 5 | US9469597, 4 | US9670136, ...)
Show SMILES NC1CCC(CC1)N[C@@H]1C[C@H]1c1ccccc1 |wU:10.12,wD:8.8,(11.17,-2.23,;9.76,-2.86,;8.52,-1.95,;7.11,-2.58,;6.95,-4.11,;8.19,-5.02,;9.6,-4.39,;5.54,-4.74,;4.21,-3.97,;2.67,-3.97,;3.44,-2.64,;3.44,-1.1,;2.1,-.33,;2.1,1.21,;3.44,1.98,;4.77,1.21,;4.77,-.33,)|
Show InChI InChI=1S/C15H22N2/c16-12-6-8-13(9-7-12)17-15-10-14(15)11-4-2-1-3-5-11/h1-5,12-15,17H,6-10,16H2/t12?,13?,14-,15+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL




J Med Chem 60: 1673-1692 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01018
BindingDB Entry DOI: 10.7270/Q26112KN
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50155773
PNG
(CHEMBL3781751 | US9469597, 5)
Show SMILES [H][C@@]1(CC[C@H](N)CC1)N[C@@H]1C[C@H]1c1ccccc1 |r,wU:9.9,wD:11.13,4.4,1.0,(-4.65,6.17,;-4.67,5.14,;-4.65,3.62,;-5.99,2.87,;-7.32,3.66,;-8.39,3.05,;-7.3,5.2,;-5.95,5.95,;-3.34,4.36,;-3.36,2.83,;-4.13,1.49,;-2.67,1.54,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;,-1.54,;-1.33,-.77,)|
Show InChI InChI=1/C15H22N2/c16-12-6-8-13(9-7-12)17-15-10-14(15)11-4-2-1-3-5-11/h1-5,12-15,17H,6-10,16H2/t12-,13-,14-,15+/s2
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n/an/a 6.5n/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release ...


J Med Chem 59: 1501-17 (2016)


BindingDB Entry DOI: 10.7270/Q2086767
More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50236447
PNG
(CHEMBL4069817)
Show SMILES CCn1c(cc2sccc12)C(=O)Nc1cccc(COC)c1COc1ccc(OC[C@@H]2CCNC2)cc1 |r|
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n/an/a 6.70n/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL




J Med Chem 60: 1693-1715 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50023732
PNG
(CHEMBL3330339)
Show SMILES OC(=O)C(F)(F)F.C[C@]1(N)C[C@@H]1c1ccccc1 |r|
Show InChI InChI=1/C10H13N.C2HF3O2/c1-10(11)7-9(10)8-5-3-2-4-6-8;3-2(4,5)1(6)7/h2-6,9H,7,11H2,1H3;(H,6,7)/t9-,10+;/s2
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n/an/a 7n/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins by bioluminescent-coupled assay


Eur J Med Chem 86: 352-63 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.068
BindingDB Entry DOI: 10.7270/Q2ZG6TT3
More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50236444
PNG
(CHEMBL4090812)
Show SMILES CCOCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC[C@@H]2CCNC2)cc1 |r|
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n/an/a 7.80n/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL




J Med Chem 60: 1693-1715 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50236441
PNG
(CHEMBL4072541)
Show SMILES COCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC[C@@H]2CCNC2)cc1 |r|
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n/an/a 8.40n/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL




J Med Chem 60: 1693-1715 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50023746
PNG
(CHEMBL3330328)
Show SMILES Cl.C[C@@]1(N)C[C@H]1c1ccccc1 |r|
Show InChI InChI=1/C10H13N.ClH/c1-10(11)7-9(10)8-5-3-2-4-6-8;/h2-6,9H,7,11H2,1H3;1H/t9-,10+;/s2
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n/an/a 10n/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins by bioluminescent-coupled assay


Eur J Med Chem 86: 352-63 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.068
BindingDB Entry DOI: 10.7270/Q2ZG6TT3
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50078895
PNG
(CHEMBL3416426)
Show SMILES Cl.N[C@H]1C[C@@H]1c1ccc(NC(=O)c2ccccc2)cc1 |r|
Show InChI InChI=1/C16H16N2O/c17-15-10-14(15)11-6-8-13(9-7-11)18-16(19)12-4-2-1-3-5-12/h1-9,14-15H,10,17H2,(H,18,19)/t14-,15+/s2
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n/an/a 13n/an/an/an/an/an/a



Sapienza University of Roma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 expressed in Escherichia coli using methylated H3K4peptide as substrate incubated for 15 mins prior to substrate...


Eur J Med Chem 94: 163-74 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.060
BindingDB Entry DOI: 10.7270/Q2JQ12QF
More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50236456
PNG
(CHEMBL4081995)
Show SMILES Cn1c(cc2sccc12)C(=O)Nc1ccccc1COc1ccc(OC[C@@H]2CCNC2)cc1 |r|
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n/an/a 18n/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL




J Med Chem 60: 1693-1715 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
REST corepressor 1


(Homo sapiens (Human))
BDBM50155579
PNG
(CHEMBL3546846)
Show SMILES N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccccc2)cc1 |r|
Show InChI InChI=1/C16H16N2O/c17-15-10-14(15)11-6-8-13(9-7-11)18-16(19)12-4-2-1-3-5-12/h1-9,14-15H,10,17H2,(H,18,19)/t14-,15+/s2
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n/an/a 19n/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release ...


J Med Chem 59: 1501-17 (2016)


BindingDB Entry DOI: 10.7270/Q2086767
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346863
PNG
(CHEMBL1797640 | US8765820, 5b)
Show SMILES NC1CC1c1ccc(NC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C16H16N2O/c17-15-10-14(15)11-6-8-13(9-7-11)18-16(19)12-4-2-1-3-5-12/h1-9,14-15H,10,17H2,(H,18,19)
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n/an/a 19n/an/an/an/an/an/a



Sapienza University of Roma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 expressed in Escherichia coli using methylated H3K4peptide as substrate incubated for 15 mins prior to substrate...


Eur J Med Chem 94: 163-74 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.060
BindingDB Entry DOI: 10.7270/Q2JQ12QF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50023741
PNG
(CHEMBL3330334)
Show SMILES Cl.N[C@]1(CCc2ccccc2)C[C@H]1c1ccccc1 |r|
Show InChI InChI=1/C17H19N.ClH/c18-17(12-11-14-7-3-1-4-8-14)13-16(17)15-9-5-2-6-10-15;/h1-10,16H,11-13,18H2;1H/t16-,17+;/s2
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n/an/a 21n/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 20 mins by bioluminescent-coupled assay


Eur J Med Chem 86: 352-63 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.068
BindingDB Entry DOI: 10.7270/Q2ZG6TT3
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50078896
PNG
(CHEMBL3416427)
Show SMILES Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccccc2)cc1 |r|
Show InChI InChI=1/C16H16N2O/c17-15-10-14(15)11-6-8-13(9-7-11)18-16(19)12-4-2-1-3-5-12/h1-9,14-15H,10,17H2,(H,18,19)/t14-,15+/s2
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n/an/a 21n/an/an/an/an/an/a



Sapienza University of Roma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 expressed in Escherichia coli using methylated H3K4peptide as substrate incubated for 15 mins prior to substrate...


Eur J Med Chem 94: 163-74 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.060
BindingDB Entry DOI: 10.7270/Q2JQ12QF
More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50236457
PNG
(CHEMBL4074211)
Show SMILES Cn1c(cc2sccc12)C(=O)Nc1ccccc1COc1ccc(OCC2CCNC2)cc1
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n/an/a 22n/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL




J Med Chem 60: 1693-1715 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50078893
PNG
(CHEMBL3416432)
Show SMILES Cl.N[C@H]1C[C@H]1c1ccc(NC(=O)c2ccccc2)cc1 |r|
Show InChI InChI=1/C16H16N2O/c17-15-10-14(15)11-6-8-13(9-7-11)18-16(19)12-4-2-1-3-5-12/h1-9,14-15H,10,17H2,(H,18,19)/t14-,15-/s2
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n/an/a 22n/an/an/an/an/an/a



Sapienza University of Roma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 expressed in Escherichia coli using methylated H3K4peptide as substrate incubated for 15 mins prior to substrate...


Eur J Med Chem 94: 163-74 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.060
BindingDB Entry DOI: 10.7270/Q2JQ12QF
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50155763
PNG
(CHEMBL3780391)
Show SMILES Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(cc2)-c2ccoc2)cc1 |r|
Show InChI InChI=1/C20H18N2O2.ClH/c21-19-11-18(19)14-5-7-17(8-6-14)22-20(23)15-3-1-13(2-4-15)16-9-10-24-12-16;/h1-10,12,18-19H,11,21H2,(H,22,23);1H/t18-,19+;/s2
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n/an/a 23n/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release ...


J Med Chem 59: 1501-17 (2016)


BindingDB Entry DOI: 10.7270/Q2086767
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50078896
PNG
(CHEMBL3416427)
Show SMILES Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccccc2)cc1 |r|
Show InChI InChI=1/C16H16N2O/c17-15-10-14(15)11-6-8-13(9-7-11)18-16(19)12-4-2-1-3-5-12/h1-9,14-15H,10,17H2,(H,18,19)/t14-,15+/s2
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Sapienza University of Roma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by lumines...


Eur J Med Chem 94: 163-74 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.060
BindingDB Entry DOI: 10.7270/Q2JQ12QF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50078893
PNG
(CHEMBL3416432)
Show SMILES Cl.N[C@H]1C[C@H]1c1ccc(NC(=O)c2ccccc2)cc1 |r|
Show InChI InChI=1/C16H16N2O/c17-15-10-14(15)11-6-8-13(9-7-11)18-16(19)12-4-2-1-3-5-12/h1-9,14-15H,10,17H2,(H,18,19)/t14-,15-/s2
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Sapienza University of Roma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by lumines...


Eur J Med Chem 94: 163-74 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.060
BindingDB Entry DOI: 10.7270/Q2JQ12QF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50155764
PNG
(CHEMBL3780674)
Show SMILES Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccc(NC(=O)OCc3ccccc3)c2)cc1 |r|
Show InChI InChI=1/C24H23N3O3.ClH/c25-22-14-21(22)17-9-11-19(12-10-17)26-23(28)18-7-4-8-20(13-18)27-24(29)30-15-16-5-2-1-3-6-16;/h1-13,21-22H,14-15,25H2,(H,26,28)(H,27,29);1H/t21-,22+;/s2
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European Institute of Oncology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay


J Med Chem 59: 1501-17 (2016)


BindingDB Entry DOI: 10.7270/Q2086767
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50078894
PNG
(CHEMBL3416431)
Show SMILES Cl.N[C@@H]1C[C@@H]1c1ccc(NC(=O)c2ccccc2)cc1 |r|
Show InChI InChI=1/C16H16N2O/c17-15-10-14(15)11-6-8-13(9-7-11)18-16(19)12-4-2-1-3-5-12/h1-9,14-15H,10,17H2,(H,18,19)/t14-,15-/s2
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Sapienza University of Roma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 expressed in Escherichia coli using methylated H3K4peptide as substrate incubated for 15 mins prior to substrate...


Eur J Med Chem 94: 163-74 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.060
BindingDB Entry DOI: 10.7270/Q2JQ12QF
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50155766
PNG
(CHEMBL3780374)
Show SMILES Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccc(c2)N2CCOC2=O)cc1 |r|
Show InChI InChI=1/C19H19N3O3.ClH/c20-17-11-16(17)12-4-6-14(7-5-12)21-18(23)13-2-1-3-15(10-13)22-8-9-25-19(22)24;/h1-7,10,16-17H,8-9,11,20H2,(H,21,23);1H/t16-,17+;/s2
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European Institute of Oncology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release ...


J Med Chem 59: 1501-17 (2016)


BindingDB Entry DOI: 10.7270/Q2086767
More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50236451
PNG
(CHEMBL4080514)
Show SMILES COCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC2CCCNCC2)cc1
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European Institute of Oncology

Curated by ChEMBL




J Med Chem 60: 1693-1715 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50080870
PNG
(CHEMBL3421673)
Show SMILES Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 |r|
Show InChI InChI=1/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)/t22-,23+,24-/s2
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Sapienza University of Roma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3-H4 peptide as substrate assessed as H2O2 produced after 15 mins by amplex...


ACS Med Chem Lett 6: 173-7 (2015)


Article DOI: 10.1021/ml500424z
BindingDB Entry DOI: 10.7270/Q2833TQM
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50155767
PNG
(CHEMBL3780524)
Show SMILES Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(cc2)N2CCOC2=O)cc1 |r|
Show InChI InChI=1/C19H19N3O3.ClH/c20-17-11-16(17)12-1-5-14(6-2-12)21-18(23)13-3-7-15(8-4-13)22-9-10-25-19(22)24;/h1-8,16-17H,9-11,20H2,(H,21,23);1H/t16-,17+;/s2
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European Institute of Oncology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay


J Med Chem 59: 1501-17 (2016)


BindingDB Entry DOI: 10.7270/Q2086767
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50155579
PNG
(CHEMBL3546846)
Show SMILES N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccccc2)cc1 |r|
Show InChI InChI=1/C16H16N2O/c17-15-10-14(15)11-6-8-13(9-7-11)18-16(19)12-4-2-1-3-5-12/h1-9,14-15H,10,17H2,(H,18,19)/t14-,15+/s2
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European Institute of Oncology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay


J Med Chem 59: 1501-17 (2016)


BindingDB Entry DOI: 10.7270/Q2086767
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50346863
PNG
(CHEMBL1797640 | US8765820, 5b)
Show SMILES NC1CC1c1ccc(NC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C16H16N2O/c17-15-10-14(15)11-6-8-13(9-7-11)18-16(19)12-4-2-1-3-5-12/h1-9,14-15H,10,17H2,(H,18,19)
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Sapienza University of Roma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by lumines...


Eur J Med Chem 94: 163-74 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.060
BindingDB Entry DOI: 10.7270/Q2JQ12QF
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50155767
PNG
(CHEMBL3780524)
Show SMILES Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(cc2)N2CCOC2=O)cc1 |r|
Show InChI InChI=1/C19H19N3O3.ClH/c20-17-11-16(17)12-1-5-14(6-2-12)21-18(23)13-3-7-15(8-4-13)22-9-10-25-19(22)24;/h1-8,16-17H,9-11,20H2,(H,21,23);1H/t16-,17+;/s2
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European Institute of Oncology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release ...


J Med Chem 59: 1501-17 (2016)


BindingDB Entry DOI: 10.7270/Q2086767
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50078894
PNG
(CHEMBL3416431)
Show SMILES Cl.N[C@@H]1C[C@@H]1c1ccc(NC(=O)c2ccccc2)cc1 |r|
Show InChI InChI=1/C16H16N2O/c17-15-10-14(15)11-6-8-13(9-7-11)18-16(19)12-4-2-1-3-5-12/h1-9,14-15H,10,17H2,(H,18,19)/t14-,15-/s2
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Sapienza University of Roma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by lumines...


Eur J Med Chem 94: 163-74 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.060
BindingDB Entry DOI: 10.7270/Q2JQ12QF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50078895
PNG
(CHEMBL3416426)
Show SMILES Cl.N[C@H]1C[C@@H]1c1ccc(NC(=O)c2ccccc2)cc1 |r|
Show InChI InChI=1/C16H16N2O/c17-15-10-14(15)11-6-8-13(9-7-11)18-16(19)12-4-2-1-3-5-12/h1-9,14-15H,10,17H2,(H,18,19)/t14-,15+/s2
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Sapienza University of Roma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by lumines...


Eur J Med Chem 94: 163-74 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.060
BindingDB Entry DOI: 10.7270/Q2JQ12QF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50155763
PNG
(CHEMBL3780391)
Show SMILES Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(cc2)-c2ccoc2)cc1 |r|
Show InChI InChI=1/C20H18N2O2.ClH/c21-19-11-18(19)14-5-7-17(8-6-14)22-20(23)15-3-1-13(2-4-15)16-9-10-24-12-16;/h1-10,12,18-19H,11,21H2,(H,22,23);1H/t18-,19+;/s2
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European Institute of Oncology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay


J Med Chem 59: 1501-17 (2016)


BindingDB Entry DOI: 10.7270/Q2086767
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50155764
PNG
(CHEMBL3780674)
Show SMILES Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cccc(NC(=O)OCc3ccccc3)c2)cc1 |r|
Show InChI InChI=1/C24H23N3O3.ClH/c25-22-14-21(22)17-9-11-19(12-10-17)26-23(28)18-7-4-8-20(13-18)27-24(29)30-15-16-5-2-1-3-6-16;/h1-13,21-22H,14-15,25H2,(H,26,28)(H,27,29);1H/t21-,22+;/s2
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European Institute of Oncology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release ...


J Med Chem 59: 1501-17 (2016)


BindingDB Entry DOI: 10.7270/Q2086767
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50080872
PNG
(CHEMBL3421675)
Show SMILES Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 |r|
Show InChI InChI=1/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)/t22-,23+,24+/s2
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Sapienza University of Roma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3-H4 peptide as substrate assessed as H2O2 produced after 15 mins by amplex...


ACS Med Chem Lett 6: 173-7 (2015)


Article DOI: 10.1021/ml500424z
BindingDB Entry DOI: 10.7270/Q2833TQM
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50155768
PNG
(CHEMBL3781494)
Show SMILES Cl.CN1CCC(CC1)c1ccc(cc1)C(=O)Nc1ccc(cc1)[C@@H]1C[C@H]1N |r|
Show InChI InChI=1/C22H27N3O.ClH/c1-25-12-10-16(11-13-25)15-2-4-18(5-3-15)22(26)24-19-8-6-17(7-9-19)20-14-21(20)23;/h2-9,16,20-21H,10-14,23H2,1H3,(H,24,26);1H/t20-,21+;/s2
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European Institute of Oncology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release ...


J Med Chem 59: 1501-17 (2016)


BindingDB Entry DOI: 10.7270/Q2086767
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50155765
PNG
(CHEMBL3781329)
Show SMILES Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(cc2)N2CCOCC2)cc1 |r|
Show InChI InChI=1/C20H23N3O2.ClH/c21-19-13-18(19)14-1-5-16(6-2-14)22-20(24)15-3-7-17(8-4-15)23-9-11-25-12-10-23;/h1-8,18-19H,9-13,21H2,(H,22,24);1H/t18-,19+;/s2
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European Institute of Oncology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay


J Med Chem 59: 1501-17 (2016)


BindingDB Entry DOI: 10.7270/Q2086767
More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50236468
PNG
(CHEMBL4061143)
Show SMILES CCOCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC2CCNCC2)cc1
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European Institute of Oncology

Curated by ChEMBL




J Med Chem 60: 1693-1715 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50155769
PNG
(CHEMBL3780542)
Show SMILES Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(N3CCOCC3)c(NC(=O)OCc3ccccc3)c2)cc1 |r|
Show InChI InChI=1/C28H30N4O4.ClH/c29-24-17-23(24)20-6-9-22(10-7-20)30-27(33)21-8-11-26(32-12-14-35-15-13-32)25(16-21)31-28(34)36-18-19-4-2-1-3-5-19;/h1-11,16,23-24H,12-15,17-18,29H2,(H,30,33)(H,31,34);1H/t23-,24+;/s2
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European Institute of Oncology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release ...


J Med Chem 59: 1501-17 (2016)


BindingDB Entry DOI: 10.7270/Q2086767
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50155765
PNG
(CHEMBL3781329)
Show SMILES Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(cc2)N2CCOCC2)cc1 |r|
Show InChI InChI=1/C20H23N3O2.ClH/c21-19-13-18(19)14-1-5-16(6-2-14)22-20(24)15-3-7-17(8-4-15)23-9-11-25-12-10-23;/h1-8,18-19H,9-13,21H2,(H,22,24);1H/t18-,19+;/s2
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European Institute of Oncology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release ...


J Med Chem 59: 1501-17 (2016)


BindingDB Entry DOI: 10.7270/Q2086767
More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50236459
PNG
(CHEMBL4100964)
Show SMILES Cn1c(cc2sccc12)C(=O)Nc1ccccc1COc1ccc(OC2CCCNCC2)cc1
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n/an/a 64n/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL




J Med Chem 60: 1693-1715 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX
More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50236469
PNG
(CHEMBL4083022)
Show SMILES Cn1c(cc2sccc12)C(=O)Nc1cccc(CN2CCOCC2)c1COc1ccc(OC2CCNCC2)cc1
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n/an/a 65n/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL




J Med Chem 60: 1693-1715 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX
More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50236470
PNG
(CHEMBL4099458)
Show SMILES CC(C)OCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC2CCNCC2)cc1
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n/an/a 66n/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL




J Med Chem 60: 1693-1715 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50078892
PNG
(CHEMBL3416434)
Show SMILES Cl.N[C@H]1C[C@H]1c1cccc(NC(=O)c2ccccc2)c1 |r|
Show InChI InChI=1/C16H16N2O/c17-15-10-14(15)12-7-4-8-13(9-12)18-16(19)11-5-2-1-3-6-11/h1-9,14-15H,10,17H2,(H,18,19)/t14-,15-/s2
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n/an/a 70n/an/an/an/an/an/a



Sapienza University of Roma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by lumines...


Eur J Med Chem 94: 163-74 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.060
BindingDB Entry DOI: 10.7270/Q2JQ12QF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50023732
PNG
(CHEMBL3330339)
Show SMILES OC(=O)C(F)(F)F.C[C@]1(N)C[C@@H]1c1ccccc1 |r|
Show InChI InChI=1/C10H13N.C2HF3O2/c1-10(11)7-9(10)8-5-3-2-4-6-8;3-2(4,5)1(6)7/h2-6,9H,7,11H2,1H3;(H,6,7)/t9-,10+;/s2
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n/an/a 70n/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 20 mins by bioluminescent-coupled assay


Eur J Med Chem 86: 352-63 (2014)


Article DOI: 10.1016/j.ejmech.2014.08.068
BindingDB Entry DOI: 10.7270/Q2ZG6TT3
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50155770
PNG
(CHEMBL3781885)
Show SMILES Cl.N[C@@H]1C[C@H]1c1ccc(NC(=O)c2ccc(NC(=O)OCc3ccccc3)c(c2)N2CCOCC2)cc1 |r|
Show InChI InChI=1/C28H30N4O4.ClH/c29-24-17-23(24)20-6-9-22(10-7-20)30-27(33)21-8-11-25(26(16-21)32-12-14-35-15-13-32)31-28(34)36-18-19-4-2-1-3-5-19;/h1-11,16,23-24H,12-15,17-18,29H2,(H,30,33)(H,31,34);1H/t23-,24+;/s2
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n/an/a 75n/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli using mono-methylated H3-K4 peptide as substrate assessed as H2O2 release ...


J Med Chem 59: 1501-17 (2016)


BindingDB Entry DOI: 10.7270/Q2086767
More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50236467
PNG
(CHEMBL4073106)
Show SMILES COCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC2CCNCC2)cc1
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n/an/a 75n/an/an/an/an/an/a



European Institute of Oncology

Curated by ChEMBL


Assay Description
Inhibition of [3H]dopamine uptake at striatal nerve endings by dopamine transporter


J Med Chem 60: 1693-1715 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01019
BindingDB Entry DOI: 10.7270/Q22809VX
More data for this
Ligand-Target Pair
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