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Compile Data Set for Download or QSAR

Found 52 hits with Last Name = 'zhai' and Initial = 'xy'   
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
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM15581
PNG
(CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...)
Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
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n/an/a 3.60n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50278274
PNG
(CHEMBL4166084)
Show SMILES ONC(=O)\C=C\c1ccc(CNC2CC2c2ccccc2)cc1
Show InChI InChI=1S/C19H20N2O2/c22-19(21-23)11-10-14-6-8-15(9-7-14)13-20-18-12-17(18)16-4-2-1-3-5-16/h1-11,17-18,20,23H,12-13H2,(H,21,22)/b11-10+
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n/an/a 12n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50278273
PNG
(CHEMBL4173338)
Show SMILES ONC(=O)CCCCCCNC(=O)c1ccc(CNC2(CC2)c2ccccc2)cc1
Show InChI InChI=1S/C24H31N3O3/c28-22(27-30)10-6-1-2-7-17-25-23(29)20-13-11-19(12-14-20)18-26-24(15-16-24)21-8-4-3-5-9-21/h3-5,8-9,11-14,26,30H,1-2,6-7,10,15-18H2,(H,25,29)(H,27,28)
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n/an/a 15n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged human HDAC1 expressed in baculovirus expression system using Ac-peptide substrate incu...


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 16n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged human HDAC1 expressed in baculovirus expression system using Ac-peptide substrate incu...


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50278273
PNG
(CHEMBL4173338)
Show SMILES ONC(=O)CCCCCCNC(=O)c1ccc(CNC2(CC2)c2ccccc2)cc1
Show InChI InChI=1S/C24H31N3O3/c28-22(27-30)10-6-1-2-7-17-25-23(29)20-13-11-19(12-14-20)18-26-24(15-16-24)21-8-4-3-5-9-21/h3-5,8-9,11-14,26,30H,1-2,6-7,10,15-18H2,(H,25,29)(H,27,28)
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n/an/a 23n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged full length human HDAC2 expressed in baculovirus expression system using Ac-peptide substrate incubated for 15 mi...


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50278274
PNG
(CHEMBL4166084)
Show SMILES ONC(=O)\C=C\c1ccc(CNC2CC2c2ccccc2)cc1
Show InChI InChI=1S/C19H20N2O2/c22-19(21-23)11-10-14-6-8-15(9-7-14)13-20-18-12-17(18)16-4-2-1-3-5-16/h1-11,17-18,20,23H,12-13H2,(H,21,22)/b11-10+
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n/an/a 25n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged full length human HDAC2 expressed in baculovirus expression system using Ac-peptide substrate incubated for 15 mi...


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 28n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged full length human HDAC2 expressed in baculovirus expression system using Ac-peptide substrate incubated for 15 mi...


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM15579
PNG
(CHEMBL972 | DEPRENYL | L-Deprenyl | N-methyl-N-[(2...)
Show SMILES C[C@H](Cc1ccccc1)N(C)CC#C |r|
Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1
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n/an/a 94n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of MAOB (unknown origin) using beetle luciferin as substrate by MAO-Glo assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50234620
PNG
(CHEMBL4099241)
Show SMILES N\C(=N/O)c1cccc(\C=C\c2cc(O)c(O)cc2Br)c1
Show InChI InChI=1S/C15H13BrN2O3/c16-12-8-14(20)13(19)7-10(12)5-4-9-2-1-3-11(6-9)15(17)18-21/h1-8,19-21H,(H2,17,18)/b5-4+
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n/an/a 121n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay


Eur J Med Chem 126: 246-258 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.035
BindingDB Entry DOI: 10.7270/Q22R3TX0
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50234626
PNG
(CHEMBL4072238)
Show SMILES N\C(=N/O)c1ccc(\C=C\c2cc(O)c(O)cc2Br)cc1
Show InChI InChI=1S/C15H13BrN2O3/c16-12-8-14(20)13(19)7-11(12)6-3-9-1-4-10(5-2-9)15(17)18-21/h1-8,19-21H,(H2,17,18)/b6-3+
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n/an/a 124n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay


Eur J Med Chem 126: 246-258 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.035
BindingDB Entry DOI: 10.7270/Q22R3TX0
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50234629
PNG
(CHEMBL4089088)
Show SMILES N\C(=N/O)c1cccc(\C=C\c2cc(O)c(O)cc2F)c1
Show InChI InChI=1S/C15H13FN2O3/c16-12-8-14(20)13(19)7-10(12)5-4-9-2-1-3-11(6-9)15(17)18-21/h1-8,19-21H,(H2,17,18)/b5-4+
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n/an/a 193n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay


Eur J Med Chem 126: 246-258 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.035
BindingDB Entry DOI: 10.7270/Q22R3TX0
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50234625
PNG
(CHEMBL4093001)
Show SMILES N\C(=N/O)c1ccc(\C=C\c2cc(O)c(O)cc2F)cc1
Show InChI InChI=1S/C15H13FN2O3/c16-12-8-14(20)13(19)7-11(12)6-3-9-1-4-10(5-2-9)15(17)18-21/h1-8,19-21H,(H2,17,18)/b6-3+
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n/an/a 197n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay


Eur J Med Chem 126: 246-258 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.035
BindingDB Entry DOI: 10.7270/Q22R3TX0
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50234621
PNG
(CHEMBL4060903)
Show SMILES N\C(=N/O)c1cccc(\C=C\c2ccc(O)cc2)c1
Show InChI InChI=1S/C15H14N2O2/c16-15(17-19)13-3-1-2-12(10-13)5-4-11-6-8-14(18)9-7-11/h1-10,18-19H,(H2,16,17)/b5-4+
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n/an/a 210n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay


Eur J Med Chem 126: 246-258 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.035
BindingDB Entry DOI: 10.7270/Q22R3TX0
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50278275
PNG
(CHEMBL4162637)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC2CC2c2ccccc2)cc1
Show InChI InChI=1S/C23H23N3O/c24-20-8-4-5-9-21(20)26-23(27)18-12-10-16(11-13-18)15-25-22-14-19(22)17-6-2-1-3-7-17/h1-13,19,22,25H,14-15,24H2,(H,26,27)
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n/an/a 218n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Tested in vitro for histamine H3 receptor mediate inhibition of neurogenic contractions in guinea pig isolated ileum assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50234618
PNG
(CHEMBL4091505)
Show SMILES N\C(=N/O)c1cccc(\C=C\c2ccc(O)c(F)c2)c1
Show InChI InChI=1S/C15H13FN2O2/c16-13-9-11(6-7-14(13)19)5-4-10-2-1-3-12(8-10)15(17)18-20/h1-9,19-20H,(H2,17,18)/b5-4+
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n/an/a 246n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay


Eur J Med Chem 126: 246-258 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.035
BindingDB Entry DOI: 10.7270/Q22R3TX0
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50278276
PNG
(CHEMBL4176702)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(CNC2CC2c2ccccc2)cc1
Show InChI InChI=1S/C25H25N3O/c26-22-8-4-5-9-23(22)28-25(29)15-14-18-10-12-19(13-11-18)17-27-24-16-21(24)20-6-2-1-3-7-20/h1-15,21,24,27H,16-17,26H2,(H,28,29)/b15-14+
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n/an/a 314n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged and C-terminal FLAG-tagged human HDAC1 expressed in baculovirus expression system using Ac-peptide substrate incu...


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50234628
PNG
(CHEMBL4070601)
Show SMILES N\C(=N/O)c1cccc(\C=C\c2ccc(O)c(O)c2)c1
Show InChI InChI=1S/C15H14N2O3/c16-15(17-20)12-3-1-2-10(8-12)4-5-11-6-7-13(18)14(19)9-11/h1-9,18-20H,(H2,16,17)/b5-4+
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n/an/a 334n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay


Eur J Med Chem 126: 246-258 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.035
BindingDB Entry DOI: 10.7270/Q22R3TX0
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50234624
PNG
(CHEMBL4080291)
Show SMILES N\C(=N/O)c1ccc(\C=C\c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H14N2O2/c16-15(17-19)13-7-3-11(4-8-13)1-2-12-5-9-14(18)10-6-12/h1-10,18-19H,(H2,16,17)/b2-1+
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n/an/a 391n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay


Eur J Med Chem 126: 246-258 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.035
BindingDB Entry DOI: 10.7270/Q22R3TX0
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50278275
PNG
(CHEMBL4162637)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC2CC2c2ccccc2)cc1
Show InChI InChI=1S/C23H23N3O/c24-20-8-4-5-9-21(20)26-23(27)18-12-10-16(11-13-18)15-25-22-14-19(22)17-6-2-1-3-7-17/h1-13,19,22,25H,14-15,24H2,(H,26,27)
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n/an/a 413n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50278276
PNG
(CHEMBL4176702)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(CNC2CC2c2ccccc2)cc1
Show InChI InChI=1S/C25H25N3O/c26-22-8-4-5-9-23(22)28-25(29)15-14-18-10-12-19(13-11-18)17-27-24-16-21(24)20-6-2-1-3-7-20/h1-15,21,24,27H,16-17,26H2,(H,28,29)/b15-14+
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n/an/a 491n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50234623
PNG
(CHEMBL4104513)
Show SMILES N\C(=N/O)c1ccc(\C=C\c2ccc(O)c(F)c2)cc1
Show InChI InChI=1S/C15H13FN2O2/c16-13-9-11(5-8-14(13)19)2-1-10-3-6-12(7-4-10)15(17)18-20/h1-9,19-20H,(H2,17,18)/b2-1+
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n/an/a 493n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay


Eur J Med Chem 126: 246-258 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.035
BindingDB Entry DOI: 10.7270/Q22R3TX0
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50234622
PNG
(CHEMBL4069570)
Show SMILES N\C(=N/O)c1ccc(\C=C\c2ccc(O)c(O)c2)cc1
Show InChI InChI=1S/C15H14N2O3/c16-15(17-20)12-6-3-10(4-7-12)1-2-11-5-8-13(18)14(19)9-11/h1-9,18-20H,(H2,16,17)/b2-1+
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n/an/a 739n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay


Eur J Med Chem 126: 246-258 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.035
BindingDB Entry DOI: 10.7270/Q22R3TX0
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50446481
PNG
(CHEMBL3110004 | US10011611, TMP269 | US10722597, C...)
Show SMILES FC(F)(F)c1nc(no1)-c1cccc(c1)C(=O)NCC1(CCOCC1)c1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C25H21F3N4O3S/c26-25(27,28)22-31-20(32-35-22)17-7-4-8-18(13-17)21(33)29-15-24(9-11-34-12-10-24)23-30-19(14-36-23)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,29,33)
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n/an/a 990n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50278273
PNG
(CHEMBL4173338)
Show SMILES ONC(=O)CCCCCCNC(=O)c1ccc(CNC2(CC2)c2ccccc2)cc1
Show InChI InChI=1S/C24H31N3O3/c28-22(27-30)10-6-1-2-7-17-25-23(29)20-13-11-19(12-14-20)18-26-24(15-16-24)21-8-4-3-5-9-21/h3-5,8-9,11-14,26,30H,1-2,6-7,10,15-18H2,(H,25,29)(H,27,28)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50278277
PNG
(CHEMBL4169910 | US11352322, Compound 28)
Show SMILES ONC(=O)c1ccc(CNC2CC2c2ccccc2)cc1
Show InChI InChI=1S/C17H18N2O2/c20-17(19-21)14-8-6-12(7-9-14)11-18-16-10-15(16)13-4-2-1-3-5-13/h1-9,15-16,18,21H,10-11H2,(H,19,20)
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n/an/a 1.44E+3n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50278274
PNG
(CHEMBL4166084)
Show SMILES ONC(=O)\C=C\c1ccc(CNC2CC2c2ccccc2)cc1
Show InChI InChI=1S/C19H20N2O2/c22-19(21-23)11-10-14-6-8-15(9-7-14)13-20-18-12-17(18)16-4-2-1-3-5-16/h1-11,17-18,20,23H,12-13H2,(H,21,22)/b11-10+
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n/an/a 2.21E+3n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant LSD1 (157 to 852 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red...


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50234619
PNG
(CHEMBL4081219)
Show SMILES N\C(=N/O)c1cccc(\C=C\c2cc(O)cc(O)c2)c1
Show InChI InChI=1S/C15H14N2O3/c16-15(17-20)12-3-1-2-10(6-12)4-5-11-7-13(18)9-14(19)8-11/h1-9,18-20H,(H2,16,17)/b5-4+
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n/an/a 2.59E+3n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay


Eur J Med Chem 126: 246-258 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.035
BindingDB Entry DOI: 10.7270/Q22R3TX0
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50113851
PNG
((+/-)-Tranylcypromine | 2-PCPA | 2-Phenyl-cyclopro...)
Show SMILES NC1CC1c1ccccc1
Show InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2
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n/an/a 2.95E+3n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50278274
PNG
(CHEMBL4166084)
Show SMILES ONC(=O)\C=C\c1ccc(CNC2CC2c2ccccc2)cc1
Show InChI InChI=1S/C19H20N2O2/c22-19(21-23)11-10-14-6-8-15(9-7-14)13-20-18-12-17(18)16-4-2-1-3-5-16/h1-11,17-18,20,23H,12-13H2,(H,21,22)/b11-10+
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n/an/a 2.97E+3n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50278277
PNG
(CHEMBL4169910 | US11352322, Compound 28)
Show SMILES ONC(=O)c1ccc(CNC2CC2c2ccccc2)cc1
Show InChI InChI=1S/C17H18N2O2/c20-17(19-21)14-8-6-12(7-9-14)11-18-16-10-15(16)13-4-2-1-3-5-13/h1-9,15-16,18,21H,10-11H2,(H,19,20)
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n/an/a 3.10E+3n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged full length human HDAC2 expressed in baculovirus expression system using Ac-peptide substrate incubated for 15 mi...


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50234627
PNG
(CHEMBL4062570)
Show SMILES N\C(=N/O)c1cccc(\C=C\c2ccncc2)c1
Show InChI InChI=1S/C14H13N3O/c15-14(17-18)13-3-1-2-12(10-13)5-4-11-6-8-16-9-7-11/h1-10,18H,(H2,15,17)/b5-4+
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n/an/a 3.61E+3n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay


Eur J Med Chem 126: 246-258 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.035
BindingDB Entry DOI: 10.7270/Q22R3TX0
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50278276
PNG
(CHEMBL4176702)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(CNC2CC2c2ccccc2)cc1
Show InChI InChI=1S/C25H25N3O/c26-22-8-4-5-9-23(22)28-25(29)15-14-18-10-12-19(13-11-18)17-27-24-16-21(24)20-6-2-1-3-7-20/h1-15,21,24,27H,16-17,26H2,(H,28,29)/b15-14+
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n/an/a 3.85E+3n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant LSD1 (157 to 852 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red...


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50278277
PNG
(CHEMBL4169910 | US11352322, Compound 28)
Show SMILES ONC(=O)c1ccc(CNC2CC2c2ccccc2)cc1
Show InChI InChI=1S/C17H18N2O2/c20-17(19-21)14-8-6-12(7-9-14)11-18-16-10-15(16)13-4-2-1-3-5-13/h1-9,15-16,18,21H,10-11H2,(H,19,20)
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n/an/a 4.09E+3n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant LSD1 (157 to 852 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red...


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50113851
PNG
((+/-)-Tranylcypromine | 2-PCPA | 2-Phenyl-cyclopro...)
Show SMILES NC1CC1c1ccccc1
Show InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2
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n/an/a 4.72E+3n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of MAOA (unknown origin) using beetle luciferin as substrate by MAO-Glo assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50278275
PNG
(CHEMBL4162637)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC2CC2c2ccccc2)cc1
Show InChI InChI=1S/C23H23N3O/c24-20-8-4-5-9-21(20)26-23(27)18-12-10-16(11-13-18)15-25-22-14-19(22)17-6-2-1-3-7-17/h1-13,19,22,25H,14-15,24H2,(H,26,27)
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n/an/a 7.16E+3n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM23926
PNG
((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...)
Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
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n/an/a 1.02E+4n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay


Eur J Med Chem 126: 246-258 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.035
BindingDB Entry DOI: 10.7270/Q22R3TX0
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50278273
PNG
(CHEMBL4173338)
Show SMILES ONC(=O)CCCCCCNC(=O)c1ccc(CNC2(CC2)c2ccccc2)cc1
Show InChI InChI=1S/C24H31N3O3/c28-22(27-30)10-6-1-2-7-17-25-23(29)20-13-11-19(12-14-20)18-26-24(15-16-24)21-8-4-3-5-9-21/h3-5,8-9,11-14,26,30H,1-2,6-7,10,15-18H2,(H,25,29)(H,27,28)
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n/an/a 1.68E+4n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50278273
PNG
(CHEMBL4173338)
Show SMILES ONC(=O)CCCCCCNC(=O)c1ccc(CNC2(CC2)c2ccccc2)cc1
Show InChI InChI=1S/C24H31N3O3/c28-22(27-30)10-6-1-2-7-17-25-23(29)20-13-11-19(12-14-20)18-26-24(15-16-24)21-8-4-3-5-9-21/h3-5,8-9,11-14,26,30H,1-2,6-7,10,15-18H2,(H,25,29)(H,27,28)
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n/an/a 2.11E+4n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of MAOA (unknown origin) using beetle luciferin as substrate by MAO-Glo assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
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 2.63E+4n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay


Eur J Med Chem 126: 246-258 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.035
BindingDB Entry DOI: 10.7270/Q22R3TX0
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50113851
PNG
((+/-)-Tranylcypromine | 2-PCPA | 2-Phenyl-cyclopro...)
Show SMILES NC1CC1c1ccccc1
Show InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2
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n/an/a 2.93E+4n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50278276
PNG
(CHEMBL4176702)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(CNC2CC2c2ccccc2)cc1
Show InChI InChI=1S/C25H25N3O/c26-22-8-4-5-9-23(22)28-25(29)15-14-18-10-12-19(13-11-18)17-27-24-16-21(24)20-6-2-1-3-7-20/h1-15,21,24,27H,16-17,26H2,(H,28,29)/b15-14+
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n/an/a 3.69E+4n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of MAOA (unknown origin) using beetle luciferin as substrate by MAO-Glo assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50278274
PNG
(CHEMBL4166084)
Show SMILES ONC(=O)\C=C\c1ccc(CNC2CC2c2ccccc2)cc1
Show InChI InChI=1S/C19H20N2O2/c22-19(21-23)11-10-14-6-8-15(9-7-14)13-20-18-12-17(18)16-4-2-1-3-5-16/h1-11,17-18,20,23H,12-13H2,(H,21,22)/b11-10+
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n/an/a 3.94E+4n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50278277
PNG
(CHEMBL4169910 | US11352322, Compound 28)
Show SMILES ONC(=O)c1ccc(CNC2CC2c2ccccc2)cc1
Show InChI InChI=1S/C17H18N2O2/c20-17(19-21)14-8-6-12(7-9-14)11-18-16-10-15(16)13-4-2-1-3-5-13/h1-9,15-16,18,21H,10-11H2,(H,19,20)
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n/an/a 4.58E+4n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of MAOA (unknown origin) using beetle luciferin as substrate by MAO-Glo assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50278275
PNG
(CHEMBL4162637)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC2CC2c2ccccc2)cc1
Show InChI InChI=1S/C23H23N3O/c24-20-8-4-5-9-21(20)26-23(27)18-12-10-16(11-13-18)15-25-22-14-19(22)17-6-2-1-3-7-17/h1-13,19,22,25H,14-15,24H2,(H,26,27)
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n/an/a 5.01E+4n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of MAOA (unknown origin) using beetle luciferin as substrate by MAO-Glo assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50278273
PNG
(CHEMBL4173338)
Show SMILES ONC(=O)CCCCCCNC(=O)c1ccc(CNC2(CC2)c2ccccc2)cc1
Show InChI InChI=1S/C24H31N3O3/c28-22(27-30)10-6-1-2-7-17-25-23(29)20-13-11-19(12-14-20)18-26-24(15-16-24)21-8-4-3-5-9-21/h3-5,8-9,11-14,26,30H,1-2,6-7,10,15-18H2,(H,25,29)(H,27,28)
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n/an/a 8.71E+4n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of MAOB (unknown origin) using beetle luciferin as substrate by MAO-Glo assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50278276
PNG
(CHEMBL4176702)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(CNC2CC2c2ccccc2)cc1
Show InChI InChI=1S/C25H25N3O/c26-22-8-4-5-9-23(22)28-25(29)15-14-18-10-12-19(13-11-18)17-27-24-16-21(24)20-6-2-1-3-7-20/h1-15,21,24,27H,16-17,26H2,(H,28,29)/b15-14+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of MAOB (unknown origin) using beetle luciferin as substrate by MAO-Glo assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50278275
PNG
(CHEMBL4162637)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC2CC2c2ccccc2)cc1
Show InChI InChI=1S/C23H23N3O/c24-20-8-4-5-9-21(20)26-23(27)18-12-10-16(11-13-18)15-25-22-14-19(22)17-6-2-1-3-7-17/h1-13,19,22,25H,14-15,24H2,(H,26,27)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of MAOB (unknown origin) using beetle luciferin as substrate by MAO-Glo assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant LSD1 (157 to 852 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red...


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50278277
PNG
(CHEMBL4169910 | US11352322, Compound 28)
Show SMILES ONC(=O)c1ccc(CNC2CC2c2ccccc2)cc1
Show InChI InChI=1S/C17H18N2O2/c20-17(19-21)14-8-6-12(7-9-14)11-18-16-10-15(16)13-4-2-1-3-5-13/h1-9,15-16,18,21H,10-11H2,(H,19,20)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of MAOB (unknown origin) using beetle luciferin as substrate by MAO-Glo assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50278274
PNG
(CHEMBL4166084)
Show SMILES ONC(=O)\C=C\c1ccc(CNC2CC2c2ccccc2)cc1
Show InChI InChI=1S/C19H20N2O2/c22-19(21-23)11-10-14-6-8-15(9-7-14)13-20-18-12-17(18)16-4-2-1-3-5-16/h1-11,17-18,20,23H,12-13H2,(H,21,22)/b11-10+
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n/an/a>1.00E+5n/an/an/an/an/an/a



Xinxiang Medical University

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha release was determined in LPS-stimulated human whole blood assay


Eur J Med Chem 140: 392-402 (2017)


Article DOI: 10.1016/j.ejmech.2017.09.038
BindingDB Entry DOI: 10.7270/Q2HH6NK6
More data for this
Ligand-Target Pair
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