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Compile Data Set for Download or QSAR

Found 62 hits with Last Name = 'casero' and Initial = 'ra'   
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))
BDBM113742
PNG
(N-[4-(2-Hydrazinylethyl)phenyl]-4-phenylbutanamide...)
Show SMILES NNCCc1ccc(NC(=O)CCCc2ccccc2)cc1
Show InChI InChI=1S/C18H23N3O/c19-20-14-13-16-9-11-17(12-10-16)21-18(22)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-12,20H,4,7-8,13-14,19H2,(H,21,22)
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59n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL of GST-LSD1 (final concentration 96-154 nM). The reaction mixture contained 50 mM...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM113753
PNG
(N-[4-(2-Hydrazinylethyl)phenyl]-4-(1H-indol-3-yl)b...)
Show SMILES NNCCc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C20H24N4O/c21-23-13-12-15-8-10-17(11-9-15)24-20(25)7-3-4-16-14-22-19-6-2-1-5-18(16)19/h1-2,5-6,8-11,14,22-23H,3-4,7,12-13,21H2,(H,24,25)
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100n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL of GST-LSD1 (final concentration 96-154 nM). The reaction mixture contained 50 mM...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM113750
PNG
((2E)-N-[4-(2-Hydrazinylethyl)phenyl]-3-phenylprop-...)
Show SMILES NNCCc1ccc(NC(=O)\C=C\c2ccccc2)cc1
Show InChI InChI=1S/C17H19N3O/c18-19-13-12-15-6-9-16(10-7-15)20-17(21)11-8-14-4-2-1-3-5-14/h1-11,19H,12-13,18H2,(H,20,21)/b11-8+
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100n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL of GST-LSD1 (final concentration 96-154 nM). The reaction mixture contained 50 mM...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM113745
PNG
(4-(4-Fluorophenyl)-N-[4-(2-hydrazinylethyl)phenyl]...)
Show SMILES NNCCc1ccc(NC(=O)CCCc2ccc(F)cc2)cc1
Show InChI InChI=1S/C18H22FN3O/c19-16-8-4-14(5-9-16)2-1-3-18(23)22-17-10-6-15(7-11-17)12-13-21-20/h4-11,21H,1-3,12-13,20H2,(H,22,23)
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138n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL of GST-LSD1 (final concentration 96-154 nM). The reaction mixture contained 50 mM...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM113744
PNG
(4-(4-Chlorophenyl)-N-[4-(2-hydrazinylethyl)phenyl]...)
Show SMILES NNCCc1ccc(NC(=O)CCCc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C18H22ClN3O/c19-16-8-4-14(5-9-16)2-1-3-18(23)22-17-10-6-15(7-11-17)12-13-21-20/h4-11,21H,1-3,12-13,20H2,(H,22,23)
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156n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL of GST-LSD1 (final concentration 96-154 nM). The reaction mixture contained 50 mM...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM113748
PNG
(2-(3-{[4-(2-Hydrazinylethyl)phenyl]amino}-3-oxopro...)
Show SMILES CS(=O)(=O)Oc1ccccc1CCC(=O)Nc1ccc(CCNN)cc1
Show InChI InChI=1S/C18H23N3O4S/c1-26(23,24)25-17-5-3-2-4-15(17)8-11-18(22)21-16-9-6-14(7-10-16)12-13-20-19/h2-7,9-10,20H,8,11-13,19H2,1H3,(H,21,22)
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204n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL of GST-LSD1 (final concentration 96-154 nM). The reaction mixture contained 50 mM...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM113746
PNG
(N-[4-(2-Hydrazinylethyl)phenyl]-4-(4-methoxyphenyl...)
Show SMILES COc1ccc(CCCC(=O)Nc2ccc(CCNN)cc2)cc1
Show InChI InChI=1S/C19H25N3O2/c1-24-18-11-7-15(8-12-18)3-2-4-19(23)22-17-9-5-16(6-10-17)13-14-21-20/h5-12,21H,2-4,13-14,20H2,1H3,(H,22,23)
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207n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL of GST-LSD1 (final concentration 96-154 nM). The reaction mixture contained 50 mM...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM113752
PNG
(N-[4-(2-Hydrazinylethyl)phenyl]-3-(1H-indol-3-yl)p...)
Show SMILES NNCCc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1
Show InChI InChI=1S/C19H22N4O/c20-22-12-11-14-5-8-16(9-6-14)23-19(24)10-7-15-13-21-18-4-2-1-3-17(15)18/h1-6,8-9,13,21-22H,7,10-12,20H2,(H,23,24)
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210n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL of GST-LSD1 (final concentration 96-154 nM). The reaction mixture contained 50 mM...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM113749
PNG
(3-(3-{[4-(2-Hydrazinylethyl)phenyl]amino}-3-oxopro...)
Show SMILES CS(=O)(=O)Oc1cccc(CCC(=O)Nc2ccc(CCNN)cc2)c1
Show InChI InChI=1S/C18H23N3O4S/c1-26(23,24)25-17-4-2-3-15(13-17)7-10-18(22)21-16-8-5-14(6-9-16)11-12-20-19/h2-6,8-9,13,20H,7,10-12,19H2,1H3,(H,21,22)
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223n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL of GST-LSD1 (final concentration 96-154 nM). The reaction mixture contained 50 mM...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM113743
PNG
(N-[4-(2-Hydrazinylethyl)phenyl]-5-phenylpentanamid...)
Show SMILES NNCCc1ccc(NC(=O)CCCCc2ccccc2)cc1
Show InChI InChI=1S/C19H25N3O/c20-21-15-14-17-10-12-18(13-11-17)22-19(23)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-13,21H,4-5,8-9,14-15,20H2,(H,22,23)
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260n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL of GST-LSD1 (final concentration 96-154 nM). The reaction mixture contained 50 mM...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM113741
PNG
(N-[4-(2-Hydrazinylethyl)phenyl]-3-phenylpropanamid...)
Show SMILES NNCCc1ccc(NC(=O)CCc2ccccc2)cc1
Show InChI InChI=1S/C17H21N3O/c18-19-13-12-15-6-9-16(10-7-15)20-17(21)11-8-14-4-2-1-3-5-14/h1-7,9-10,19H,8,11-13,18H2,(H,20,21)
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260n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL of GST-LSD1 (final concentration 96-154 nM). The reaction mixture contained 50 mM...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM113739
PNG
(N-[4-(2-Hydrazinylethyl)phenyl]benzamide dihydroch...)
Show SMILES NNCCc1ccc(NC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C15H17N3O/c16-17-11-10-12-6-8-14(9-7-12)18-15(19)13-4-2-1-3-5-13/h1-9,17H,10-11,16H2,(H,18,19)
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280n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL of GST-LSD1 (final concentration 96-154 nM). The reaction mixture contained 50 mM...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM113747
PNG
(N-[4-(2-Hydrazinylethyl)phenyl]-4-(4-nitrophenyl)b...)
Show SMILES NNCCc1ccc(NC(=O)CCCc2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C18H22N4O3/c19-20-13-12-15-4-8-16(9-5-15)21-18(23)3-1-2-14-6-10-17(11-7-14)22(24)25/h4-11,20H,1-3,12-13,19H2,(H,21,23)
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282n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL of GST-LSD1 (final concentration 96-154 nM). The reaction mixture contained 50 mM...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM113740
PNG
(N-[4-(2-Hydrazinylethyl)phenyl]-2-phenylacetamide ...)
Show SMILES NNCCc1ccc(NC(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C16H19N3O/c17-18-11-10-13-6-8-15(9-7-13)19-16(20)12-14-4-2-1-3-5-14/h1-9,18H,10-12,17H2,(H,19,20)
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370n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL of GST-LSD1 (final concentration 96-154 nM). The reaction mixture contained 50 mM...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
S-adenosylmethionine decarboxylase 1


(Rattus norvegicus)
BDBM50369827
PNG
(CHEMBL611536)
Show SMILES NCCC=NC[C@@H]1OC([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12 |r,w:3.2|
Show InChI InChI=1S/C13H19N7O3/c14-2-1-3-16-4-7-9(21)10(22)13(23-7)20-6-19-8-11(15)17-5-18-12(8)20/h3,5-7,9-10,13,21-22H,1-2,4,14H2,(H2,15,17,18)/t7-,9-,10-,13?/m0/s1
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560n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of rat liver form of S-adenosyl-methionine decarboxylase enzyme


J Med Chem 44: 1-26 (2001)


BindingDB Entry DOI: 10.7270/Q28S4QNR
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50105417
PNG
(CHEMBL1089 | Nardil | PHENELZINE | Phenethyl-hydra...)
Show SMILES NNCCc1ccccc1
Show InChI InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2
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820n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL MAO-A/B (final concentrations were 100-200 nM and 0.837 µM for MAO-A and MAO...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM113751
PNG
({3-[4-(Benxyloxy)phenyl]propyl}hydrazine dihydroch...)
Show SMILES NNCCCc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C16H20N2O/c17-18-12-4-7-14-8-10-16(11-9-14)19-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,4,7,12-13,17H2
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900n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL of GST-LSD1 (final concentration 96-154 nM). The reaction mixture contained 50 mM...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
S-adenosylmethionine decarboxylase 1


(Homo sapiens (Human))
BDBM50046201
PNG
((2E)-2-((2E)-2-{[(E)-amino(imino)methyl]hydrazono}...)
Show SMILES [#6]-[#6](-[#6]=[#7]-[#7]-[#6](-[#7])=[#7])=[#7]\[#7]=[#6](\[#7])-[#7] |w:3.3,8.8|
Show InChI InChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)
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>1.00E+3n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of rat liver form of S-adenosyl-methionine decarboxylase enzyme


J Med Chem 44: 1-26 (2001)


BindingDB Entry DOI: 10.7270/Q28S4QNR
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM113755
PNG
(N-Benzyl-N-[4-(2-hydrazinylethyl)phenyl]-4-phenylb...)
Show SMILES NNCCc1ccc(cc1)N(Cc1ccccc1)C(=O)CCCc1ccccc1
Show InChI InChI=1S/C25H29N3O/c26-27-19-18-22-14-16-24(17-15-22)28(20-23-10-5-2-6-11-23)25(29)13-7-12-21-8-3-1-4-9-21/h1-6,8-11,14-17,27H,7,12-13,18-20,26H2
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1.60E+3n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL of GST-LSD1 (final concentration 96-154 nM). The reaction mixture contained 50 mM...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM113754
PNG
(N-[4-(2-Hydrazinylethyl)phenyl]-N-methyl-4-phenylb...)
Show SMILES CN(C(=O)CCCc1ccccc1)c1ccc(CCNN)cc1
Show InChI InChI=1S/C19H25N3O/c1-22(18-12-10-17(11-13-18)14-15-21-20)19(23)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-13,21H,5,8-9,14-15,20H2,1H3
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2.00E+3n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL of GST-LSD1 (final concentration 96-154 nM). The reaction mixture contained 50 mM...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50065386
PNG
(CHEMBL3401327)
Show SMILES Cl.S=C(NCCCNCCCCCNCCCNC(=S)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C43H58N6S2.ClH/c50-42(48-34-26-40(36-18-6-1-7-19-36)37-20-8-2-9-21-37)46-32-16-30-44-28-14-5-15-29-45-31-17-33-47-43(51)49-35-27-41(38-22-10-3-11-23-38)39-24-12-4-13-25-39;/h1-4,6-13,18-25,40-41,44-45H,5,14-17,26-35H2,(H2,46,48,50)(H2,47,49,51);1H
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2.40E+3n/an/an/an/an/an/an/an/a



John Hopkins University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant LSD1 by Lineweaver-Burk plot analysis


Bioorg Med Chem 23: 1601-12 (2015)


Article DOI: 10.1016/j.bmc.2015.01.049
BindingDB Entry DOI: 10.7270/Q25Q4XSD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM113742
PNG
(N-[4-(2-Hydrazinylethyl)phenyl]-4-phenylbutanamide...)
Show SMILES NNCCc1ccc(NC(=O)CCCc2ccccc2)cc1
Show InChI InChI=1S/C18H23N3O/c19-20-14-13-16-9-11-17(12-10-16)21-18(22)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-12,20H,4,7-8,13-14,19H2,(H,21,22)
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2.60E+3n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL MAO-A/B (final concentrations were 100-200 nM and 0.837 µM for MAO-A and MAO...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50105417
PNG
(CHEMBL1089 | Nardil | PHENELZINE | Phenethyl-hydra...)
Show SMILES NNCCc1ccccc1
Show InChI InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2
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3.90E+3n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL MAO-A/B (final concentrations were 100-200 nM and 0.837 µM for MAO-A and MAO...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM113730
PNG
((3-Phenylpropyl)hydrazine dihydrochloride salt (9c...)
Show SMILES NNCCCc1ccccc1
Show InChI InChI=1S/C9H14N2/c10-11-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8,10H2
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5.00E+3n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL of GST-LSD1 (final concentration 96-154 nM). The reaction mixture contained 50 mM...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50105417
PNG
(CHEMBL1089 | Nardil | PHENELZINE | Phenethyl-hydra...)
Show SMILES NNCCc1ccccc1
Show InChI InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2
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5.60E+3n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL of GST-LSD1 (final concentration 96-154 nM). The reaction mixture contained 50 mM...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM113742
PNG
(N-[4-(2-Hydrazinylethyl)phenyl]-4-phenylbutanamide...)
Show SMILES NNCCc1ccc(NC(=O)CCCc2ccccc2)cc1
Show InChI InChI=1S/C18H23N3O/c19-20-14-13-16-9-11-17(12-10-16)21-18(22)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-12,20H,4,7-8,13-14,19H2,(H,21,22)
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6.50E+3n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL MAO-A/B (final concentrations were 100-200 nM and 0.837 µM for MAO-A and MAO...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM113732
PNG
([3-(4-Methoxyphenyl)propyl]hydrazine dihydrochlori...)
Show SMILES COc1ccc(CCCNN)cc1
Show InChI InChI=1S/C10H16N2O/c1-13-10-6-4-9(5-7-10)3-2-8-12-11/h4-7,12H,2-3,8,11H2,1H3
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8.00E+3n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL of GST-LSD1 (final concentration 96-154 nM). The reaction mixture contained 50 mM...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM113737
PNG
((3-Phenoxypropyl)hydrazine dihydrochloride salt (1...)
Show SMILES NNCCCOc1ccccc1
Show InChI InChI=1S/C9H14N2O/c10-11-7-4-8-12-9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8,10H2
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1.20E+4n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL of GST-LSD1 (final concentration 96-154 nM). The reaction mixture contained 50 mM...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50318565
PNG
((2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7]-[#6]C#C)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7])-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C97H174N36O28/c1-11-39-110-40-19-15-27-60(127-92(158)75(56(10)137)132-85(151)63(120-76(142)50(4)101)30-22-43-113-97(108)109)80(146)125-65(33-35-70(103)139)86(152)131-74(55(9)136)91(157)116-51(5)77(143)121-61(28-20-41-111-95(104)105)81(147)123-59(26-14-18-38-100)83(149)129-67(48-134)88(154)130-73(54(8)135)90(156)115-46-71(140)114-47-72(141)119-57(24-12-16-36-98)78(144)117-52(6)93(159)133-44-23-31-68(133)89(155)126-62(29-21-42-112-96(106)107)82(148)122-58(25-13-17-37-99)79(145)124-64(32-34-69(102)138)84(150)128-66(45-49(2)3)87(153)118-53(7)94(160)161/h1,49-68,73-75,110,134-137H,12-48,98-101H2,2-10H3,(H2,102,138)(H2,103,139)(H,114,140)(H,115,156)(H,116,157)(H,117,144)(H,118,153)(H,119,141)(H,120,142)(H,121,143)(H,122,148)(H,123,147)(H,124,145)(H,125,146)(H,126,155)(H,127,158)(H,128,150)(H,129,149)(H,130,154)(H,131,152)(H,132,151)(H,160,161)(H4,104,105,111)(H4,106,107,112)(H4,108,109,113)/t50-,51-,52-,53-,54+,55+,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-/m0/s1
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1.66E+4n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of LSD1


J Med Chem 53: 5197-212 (2010)


Article DOI: 10.1021/jm100217a
BindingDB Entry DOI: 10.7270/Q2QR4Z35
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM113735
PNG
((4-Phenylbutyl)hydrazine dihydrochloride salt (9h))
Show SMILES NNCCCCc1ccccc1
Show InChI InChI=1S/C10H16N2/c11-12-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,12H,4-5,8-9,11H2
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2.20E+4n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL of GST-LSD1 (final concentration 96-154 nM). The reaction mixture contained 50 mM...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM113736
PNG
((2-Phenoxyethyl)hydrazine dihydrochloride salt (10...)
Show SMILES NNCCOc1ccccc1
Show InChI InChI=1S/C8H12N2O/c9-10-6-7-11-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2
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4.40E+4n/an/an/an/an/an/a7.5n/a



Johns Hopkins University School of Medicine , Baltimore, Maryland 21205, United States



Assay Description
Reactions (100 µL) were initiated by the addition of 2 µL of GST-LSD1 (final concentration 96-154 nM). The reaction mixture contained 50 mM...


ACS Chem Biol 9: 1284-93 (2014)


Article DOI: 10.1021/cb500018s
BindingDB Entry DOI: 10.7270/Q2FN14VF
More data for this
Ligand-Target Pair
Spermidine/spermine N(1)-acetyltransferase 1


(Homo sapiens (Human))
BDBM50095444
PNG
(CHEMBL315330 | Methyl-phosphonic acid mono-{3-[3-(...)
Show SMILES CCNCCCNCCCNCCCOP(C)(O)=O
Show InChI InChI=1S/C12H30N3O3P/c1-3-13-7-4-8-14-9-5-10-15-11-6-12-18-19(2,16)17/h13-15H,3-12H2,1-2H3,(H,16,17)
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5.00E+4n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibitory activity against human SSAT


J Med Chem 44: 1-26 (2001)


BindingDB Entry DOI: 10.7270/Q28S4QNR
More data for this
Ligand-Target Pair
Spermine synthase


(Homo sapiens (Human))
BDBM50095449
PNG
(2-[1-(2-Amino-ethyl)-6-(3-amino-propylamino)-hexyl...)
Show SMILES NCCCNCCCCCC(CCN)SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C21H38N8O3S/c22-7-4-10-25-9-3-1-2-5-14(6-8-23)33-11-15-17(30)18(31)21(32-15)29-13-28-16-19(24)26-12-27-20(16)29/h12-15,17-18,21,25,30-31H,1-11,22-23H2,(H2,24,26,27)/t14?,15-,17-,18-,21-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibitory activity against spermine synthase


J Med Chem 44: 1-26 (2001)


BindingDB Entry DOI: 10.7270/Q28S4QNR
More data for this
Ligand-Target Pair
Spermine synthase


(Homo sapiens (Human))
BDBM50095450
PNG
(2-[6-Amino-1-(2-amino-ethyl)-hexylsulfanylmethyl]-...)
Show SMILES NCCCCCC(CCN)SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C18H31N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h9-12,14-15,18,26-27H,1-8,19-20H2,(H2,21,22,23)/t11?,12-,14-,15-,18-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibitory activity against spermine synthase


J Med Chem 44: 1-26 (2001)


BindingDB Entry DOI: 10.7270/Q28S4QNR
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 4.00E+3n/an/an/an/an/an/a



John Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of MAO-A (unknown origin) by MAo-Glo kit analysis


Bioorg Med Chem 23: 1601-12 (2015)


Article DOI: 10.1016/j.bmc.2015.01.049
BindingDB Entry DOI: 10.7270/Q25Q4XSD
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50065386
PNG
(CHEMBL3401327)
Show SMILES Cl.S=C(NCCCNCCCCCNCCCNC(=S)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C43H58N6S2.ClH/c50-42(48-34-26-40(36-18-6-1-7-19-36)37-20-8-2-9-21-37)46-32-16-30-44-28-14-5-15-29-45-31-17-33-47-43(51)49-35-27-41(38-22-10-3-11-23-38)39-24-12-4-13-25-39;/h1-4,6-13,18-25,40-41,44-45H,5,14-17,26-35H2,(H2,46,48,50)(H2,47,49,51);1H
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n/an/a 4.80E+3n/an/an/an/an/an/a



John Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 after 30 mins to 4 hrs by fluorescence assay


Bioorg Med Chem 23: 1601-12 (2015)


Article DOI: 10.1016/j.bmc.2015.01.049
BindingDB Entry DOI: 10.7270/Q25Q4XSD
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 6.00E+3n/an/an/an/an/an/a



John Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of MAO-B (unknown origin) by MAo-Glo kit analysis


Bioorg Med Chem 23: 1601-12 (2015)


Article DOI: 10.1016/j.bmc.2015.01.049
BindingDB Entry DOI: 10.7270/Q25Q4XSD
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50065385
PNG
(CHEMBL3401326)
Show SMILES Cl.S=C(NCCCNCCCCCNCCCNC(=S)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C41H54N6S2.ClH/c48-40(46-32-38(34-18-6-1-7-19-34)35-20-8-2-9-21-35)44-30-16-28-42-26-14-5-15-27-43-29-17-31-45-41(49)47-33-39(36-22-10-3-11-23-36)37-24-12-4-13-25-37;/h1-4,6-13,18-25,38-39,42-43H,5,14-17,26-33H2,(H2,44,46,48)(H2,45,47,49);1H
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n/an/a 7.00E+3n/an/an/an/an/an/a



John Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 after 30 mins to 4 hrs by fluorescence assay


Bioorg Med Chem 23: 1601-12 (2015)


Article DOI: 10.1016/j.bmc.2015.01.049
BindingDB Entry DOI: 10.7270/Q25Q4XSD
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50065384
PNG
(CHEMBL3401325)
Show SMILES Cl.S=C(NCCCNCCCCCNCCCNC(=S)NC(c1ccccc1)c1ccccc1)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C39H50N6S2.ClH/c46-38(44-36(32-18-6-1-7-19-32)33-20-8-2-9-21-33)42-30-16-28-40-26-14-5-15-27-41-29-17-31-43-39(47)45-37(34-22-10-3-11-23-34)35-24-12-4-13-25-35;/h1-4,6-13,18-25,36-37,40-41H,5,14-17,26-31H2,(H2,42,44,46)(H2,43,45,47);1H
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n/an/a 8.00E+3n/an/an/an/an/an/a



John Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 after 30 mins to 4 hrs by fluorescence assay


Bioorg Med Chem 23: 1601-12 (2015)


Article DOI: 10.1016/j.bmc.2015.01.049
BindingDB Entry DOI: 10.7270/Q25Q4XSD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50065382
PNG
(CHEMBL1085949)
Show SMILES Cl.N=C(NCCCNCCCCCCCNCCCNC(=N)NC(=N)NCCC(c1ccccc1)c1ccccc1)NC(=N)NCCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H68N12.ClH/c48-44(58-46(50)56-36-28-42(38-20-8-4-9-21-38)39-22-10-5-11-23-39)54-34-18-32-52-30-16-2-1-3-17-31-53-33-19-35-55-45(49)59-47(51)57-37-29-43(40-24-12-6-13-25-40)41-26-14-7-15-27-41;/h4-15,20-27,42-43,52-53H,1-3,16-19,28-37H2,(H5,48,50,54,56,58)(H5,49,51,55,57,59);1H
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n/an/a 1.00E+4n/an/an/an/an/an/a



John Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of MAO-B (unknown origin) by MAo-Glo kit analysis


Bioorg Med Chem 23: 1601-12 (2015)


Article DOI: 10.1016/j.bmc.2015.01.049
BindingDB Entry DOI: 10.7270/Q25Q4XSD
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50065382
PNG
(CHEMBL1085949)
Show SMILES Cl.N=C(NCCCNCCCCCCCNCCCNC(=N)NC(=N)NCCC(c1ccccc1)c1ccccc1)NC(=N)NCCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H68N12.ClH/c48-44(58-46(50)56-36-28-42(38-20-8-4-9-21-38)39-22-10-5-11-23-39)54-34-18-32-52-30-16-2-1-3-17-31-53-33-19-35-55-45(49)59-47(51)57-37-29-43(40-24-12-6-13-25-40)41-26-14-7-15-27-41;/h4-15,20-27,42-43,52-53H,1-3,16-19,28-37H2,(H5,48,50,54,56,58)(H5,49,51,55,57,59);1H
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n/an/a 1.30E+4n/an/an/an/an/an/a



John Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 after 30 mins to 4 hrs by fluorescence assay


Bioorg Med Chem 23: 1601-12 (2015)


Article DOI: 10.1016/j.bmc.2015.01.049
BindingDB Entry DOI: 10.7270/Q25Q4XSD
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50065383
PNG
(CHEMBL3144164)
Show SMILES Cl.Cl.S=C(NCCCNCCCCNCCCNC(=S)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C40H52N6S2.2ClH/c47-39(45-31-37(33-17-5-1-6-18-33)34-19-7-2-8-20-34)43-29-15-27-41-25-13-14-26-42-28-16-30-44-40(48)46-32-38(35-21-9-3-10-22-35)36-23-11-4-12-24-36;;/h1-12,17-24,37-38,41-42H,13-16,25-32H2,(H2,43,45,47)(H2,44,46,48);2*1H
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n/an/a 1.40E+4n/an/an/an/an/an/a



John Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LSD1 after 30 mins to 4 hrs by fluorescence assay


Bioorg Med Chem 23: 1601-12 (2015)


Article DOI: 10.1016/j.bmc.2015.01.049
BindingDB Entry DOI: 10.7270/Q25Q4XSD
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50398073
PNG
(CHEMBL2181950)
Show SMILES ONC(=N)CC(=O)Nc1ccccc1
Show InChI InChI=1S/C9H11N3O2/c10-8(12-14)6-9(13)11-7-4-2-1-3-5-7/h1-5,14H,6H2,(H2,10,12)(H,11,13)
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n/an/a 1.56E+4n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal histidine tagged LSD1 expressed in Escherichia coli BL21 (DE3) assessed as production of H2O2 using H3K4me...


J Med Chem 55: 7378-91 (2012)


Article DOI: 10.1021/jm3002845
BindingDB Entry DOI: 10.7270/Q2FT8N52
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50318566
PNG
((2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]-1)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7])-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#8])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C96H174N36O28/c1-48(2)44-65(86(152)116-52(6)93(159)160)126-83(149)63(30-32-68(101)137)122-78(144)57(23-11-15-35-98)120-81(147)61(27-19-38-110-95(105)106)124-88(154)67-29-21-41-132(67)92(158)51(5)115-77(143)56(22-10-14-34-97)117-71(140)46-112-70(139)45-113-89(155)72(53(7)134)128-87(153)66(47-133)127-82(148)58(24-12-16-36-99)121-80(146)60(26-18-37-109-94(103)104)119-76(142)50(4)114-90(156)73(54(8)135)129-85(151)64(31-33-69(102)138)123-79(145)59(25-13-17-40-131-42-43-131)125-91(157)74(55(9)136)130-84(150)62(118-75(141)49(3)100)28-20-39-111-96(107)108/h48-67,72-74,133-136H,10-47,97-100H2,1-9H3,(H2,101,137)(H2,102,138)(H,112,139)(H,113,155)(H,114,156)(H,115,143)(H,116,152)(H,117,140)(H,118,141)(H,119,142)(H,120,147)(H,121,146)(H,122,144)(H,123,145)(H,124,154)(H,125,157)(H,126,149)(H,127,148)(H,128,153)(H,129,151)(H,130,150)(H,159,160)(H4,103,104,109)(H4,105,106,110)(H4,107,108,111)/t49-,50-,51-,52-,53+,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-,74-/m0/s1
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n/an/a 1.56E+4n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Reversible Inhibition of LSD1


J Med Chem 53: 5197-212 (2010)


Article DOI: 10.1021/jm100217a
BindingDB Entry DOI: 10.7270/Q2QR4Z35
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50398074
PNG
(CHEMBL2181959)
Show SMILES ONC(=N)CC(=O)Nc1ccccc1O
Show InChI InChI=1S/C9H11N3O3/c10-8(12-15)5-9(14)11-6-3-1-2-4-7(6)13/h1-4,13,15H,5H2,(H2,10,12)(H,11,14)
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n/an/a 1.68E+4n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal histidine tagged LSD1 expressed in Escherichia coli BL21 (DE3) assessed as production of H2O2 using H3K4me...


J Med Chem 55: 7378-91 (2012)


Article DOI: 10.1021/jm3002845
BindingDB Entry DOI: 10.7270/Q2FT8N52
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50065386
PNG
(CHEMBL3401327)
Show SMILES Cl.S=C(NCCCNCCCCCNCCCNC(=S)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C43H58N6S2.ClH/c50-42(48-34-26-40(36-18-6-1-7-19-36)37-20-8-2-9-21-37)46-32-16-30-44-28-14-5-15-29-45-31-17-33-47-43(51)49-35-27-41(38-22-10-3-11-23-38)39-24-12-4-13-25-39;/h1-4,6-13,18-25,40-41,44-45H,5,14-17,26-35H2,(H2,46,48,50)(H2,47,49,51);1H
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n/an/a 1.90E+4n/an/an/an/an/an/a



John Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of MAO-B (unknown origin) by MAo-Glo kit analysis


Bioorg Med Chem 23: 1601-12 (2015)


Article DOI: 10.1016/j.bmc.2015.01.049
BindingDB Entry DOI: 10.7270/Q25Q4XSD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50065385
PNG
(CHEMBL3401326)
Show SMILES Cl.S=C(NCCCNCCCCCNCCCNC(=S)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C41H54N6S2.ClH/c48-40(46-32-38(34-18-6-1-7-19-34)35-20-8-2-9-21-35)44-30-16-28-42-26-14-5-15-27-43-29-17-31-45-41(49)47-33-39(36-22-10-3-11-23-36)37-24-12-4-13-25-37;/h1-4,6-13,18-25,38-39,42-43H,5,14-17,26-33H2,(H2,44,46,48)(H2,45,47,49);1H
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n/an/a 2.70E+4n/an/an/an/an/an/a



John Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of MAO-B (unknown origin) by MAo-Glo kit analysis


Bioorg Med Chem 23: 1601-12 (2015)


Article DOI: 10.1016/j.bmc.2015.01.049
BindingDB Entry DOI: 10.7270/Q25Q4XSD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50065384
PNG
(CHEMBL3401325)
Show SMILES Cl.S=C(NCCCNCCCCCNCCCNC(=S)NC(c1ccccc1)c1ccccc1)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C39H50N6S2.ClH/c46-38(44-36(32-18-6-1-7-19-32)33-20-8-2-9-21-33)42-30-16-28-40-26-14-5-15-27-41-29-17-31-43-39(47)45-37(34-22-10-3-11-23-34)35-24-12-4-13-25-35;/h1-4,6-13,18-25,36-37,40-41H,5,14-17,26-31H2,(H2,42,44,46)(H2,43,45,47);1H
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n/an/a 3.60E+4n/an/an/an/an/an/a



John Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of MAO-B (unknown origin) by MAo-Glo kit analysis


Bioorg Med Chem 23: 1601-12 (2015)


Article DOI: 10.1016/j.bmc.2015.01.049
BindingDB Entry DOI: 10.7270/Q25Q4XSD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50065382
PNG
(CHEMBL1085949)
Show SMILES Cl.N=C(NCCCNCCCCCCCNCCCNC(=N)NC(=N)NCCC(c1ccccc1)c1ccccc1)NC(=N)NCCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H68N12.ClH/c48-44(58-46(50)56-36-28-42(38-20-8-4-9-21-38)39-22-10-5-11-23-39)54-34-18-32-52-30-16-2-1-3-17-31-53-33-19-35-55-45(49)59-47(51)57-37-29-43(40-24-12-6-13-25-40)41-26-14-7-15-27-41;/h4-15,20-27,42-43,52-53H,1-3,16-19,28-37H2,(H5,48,50,54,56,58)(H5,49,51,55,57,59);1H
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n/an/a 3.70E+4n/an/an/an/an/an/a



John Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of MAO-A (unknown origin) by MAo-Glo kit analysis


Bioorg Med Chem 23: 1601-12 (2015)


Article DOI: 10.1016/j.bmc.2015.01.049
BindingDB Entry DOI: 10.7270/Q25Q4XSD
More data for this
Ligand-Target Pair
Spermidine/spermine N(1)-acetyltransferase 1


(Homo sapiens (Human))
BDBM50095431
PNG
(CHEMBL86940 | N-Ethyl-N'-[3-(3-prop-2-ynylamino-pr...)
Show SMILES CCNCCCNCCCNCCCNCC#C
Show InChI InChI=1S/C14H30N4/c1-3-8-16-10-6-12-18-14-7-13-17-11-5-9-15-4-2/h1,15-18H,4-14H2,2H3
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n/an/a 4.00E+4n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against SSAT extracted from superinduced H157 cells


J Med Chem 44: 1-26 (2001)


BindingDB Entry DOI: 10.7270/Q28S4QNR
More data for this
Ligand-Target Pair
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