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Compile Data Set for Download or QSAR

Found 203 hits with Last Name = 'dai' and Initial = 'xj'   
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))
BDBM50407800
PNG
(CHEMBL5291138)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2CC3CCCCC3N2C(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@H](Cc2cccs2)NC(=O)[C@H](CCCNC(N)=N)NC1=O |r|
Show InChI InChI=1S/C38H53N11O5S/c39-37(40)43-15-5-12-26-33(51)47-28(20-25-11-7-17-55-25)35(53)48-21-24-10-2-1-8-22(24)18-31(48)36(54)49-29-14-4-3-9-23(29)19-30(49)34(52)46-27(32(50)45-26)13-6-16-44-38(41)42/h1-2,7-8,10-11,17,23,26-31H,3-6,9,12-16,18-21H2,(H,45,50)(H,46,52)(H,47,51)(H4,39,40,43)(H4,41,42,44)/t23?,26-,27-,28-,29?,30-,31+/m0/s1
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16n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mean functional activity against human H3 receptor


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


(Homo sapiens (Human))
BDBM50346870
PNG
(CHEMBL1797647)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#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](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C93H169N35O28S/c1-45(2)41-62(83(148)113-49(6)90(155)156)123-79(144)59(28-30-65(98)133)119-75(140)54(22-12-15-34-95)117-77(142)57(25-18-37-107-92(102)103)121-85(150)64-27-20-39-128(64)89(154)48(5)112-74(139)53(21-11-14-33-94)114-68(136)43-109-67(135)42-110-86(151)69(50(7)130)125-84(149)63(44-129)124-78(143)55(23-13-16-35-96)118-76(141)56(24-17-36-106-91(100)101)116-73(138)47(4)111-87(152)70(51(8)131)126-82(147)60(29-31-66(99)134)120-80(145)61(32-40-157-10)122-88(153)71(52(9)132)127-81(146)58(115-72(137)46(3)97)26-19-38-108-93(104)105/h45-64,69-71,129-132H,11-44,94-97H2,1-10H3,(H2,98,133)(H2,99,134)(H,109,135)(H,110,151)(H,111,152)(H,112,139)(H,113,148)(H,114,136)(H,115,137)(H,116,138)(H,117,142)(H,118,141)(H,119,140)(H,120,145)(H,121,150)(H,122,153)(H,123,144)(H,124,143)(H,125,149)(H,126,147)(H,127,146)(H,155,156)(H4,100,101,106)(H4,102,103,107)(H4,104,105,108)/t46-,47-,48-,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-/m0/s1
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40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Blocking activity was assessed by antagonism of (-)-noradrenaline induced contraction of rat prostatic vas deferens (alpha1A adrenoceptor)


Citation and Details
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50346870
PNG
(CHEMBL1797647)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#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](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C93H169N35O28S/c1-45(2)41-62(83(148)113-49(6)90(155)156)123-79(144)59(28-30-65(98)133)119-75(140)54(22-12-15-34-95)117-77(142)57(25-18-37-107-92(102)103)121-85(150)64-27-20-39-128(64)89(154)48(5)112-74(139)53(21-11-14-33-94)114-68(136)43-109-67(135)42-110-86(151)69(50(7)130)125-84(149)63(44-129)124-78(143)55(23-13-16-35-96)118-76(141)56(24-17-36-106-91(100)101)116-73(138)47(4)111-87(152)70(51(8)131)126-82(147)60(29-31-66(99)134)120-80(145)61(32-40-157-10)122-88(153)71(52(9)132)127-81(146)58(115-72(137)46(3)97)26-19-38-108-93(104)105/h45-64,69-71,129-132H,11-44,94-97H2,1-10H3,(H2,98,133)(H2,99,134)(H,109,135)(H,110,151)(H,111,152)(H,112,139)(H,113,148)(H,114,136)(H,115,137)(H,116,138)(H,117,142)(H,118,141)(H,119,140)(H,120,145)(H,121,150)(H,122,153)(H,123,144)(H,124,143)(H,125,149)(H,126,147)(H,127,146)(H,155,156)(H4,100,101,106)(H4,102,103,107)(H4,104,105,108)/t46-,47-,48-,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-/m0/s1
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50n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mean functional activity against human H3 receptor


Citation and Details
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50586363
PNG
(CHEMBL5079374)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(O)=O |r|
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140n/an/an/an/an/an/an/an/a


TBA

Assay Description
Blocking activity was assessed by antagonism of (-)-noradrenaline induced contraction of rat prostatic vas deferens (alpha1A adrenoceptor)


Citation and Details
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50407795
PNG
(CHEMBL5281080)
Show SMILES C[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)CCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CC3CCCCC3N2C(=O)[C@H]2Cc3ccccc3CN2C1=O |r|
Show InChI InChI=1S/C39H53N9O6S/c1-23-37(53)47-22-26-11-3-2-9-24(26)19-32(47)38(54)48-30-14-5-4-10-25(30)20-31(48)36(52)46-28(13-6-17-43-39(40)41)34(50)42-16-7-15-33(49)45-29(35(51)44-23)21-27-12-8-18-55-27/h2-3,8-9,11-12,18,23,25,28-32H,4-7,10,13-17,19-22H2,1H3,(H,42,50)(H,44,51)(H,45,49)(H,46,52)(H4,40,41,43)/t23-,25?,28-,29-,30?,31-,32+/m0/s1
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157n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mean functional activity against human H3 receptor


Citation and Details
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50407796
PNG
(CHEMBL1255711)
Show SMILES [#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-c2ccccc2-[#6]-[#6@H]-1-[#6](=O)-[#7]-1-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C36H48N8O6/c37-20-31(45)41-27(17-22-9-2-1-3-10-22)33(47)43-21-25-13-5-4-11-23(25)18-30(43)34(48)44-28-15-7-6-12-24(28)19-29(44)32(46)42-26(35(49)50)14-8-16-40-36(38)39/h1-5,9-11,13,24,26-30H,6-8,12,14-21,37H2,(H,41,45)(H,42,46)(H,49,50)(H4,38,39,40)/t24?,26-,27-,28?,29-,30-/m0/s1
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193n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mean functional activity against human H3 receptor


Citation and Details
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50407722
PNG
(CHEMBL5287743)
Show SMILES Cc1cc(NC(=O)Nc2ccc3sccc3c2)sn1
Show InChI InChI=1S/C13H11N3OS2/c1-8-6-12(19-16-8)15-13(17)14-10-2-3-11-9(7-10)4-5-18-11/h2-7H,1H3,(H2,14,15,17)
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210n/an/an/an/an/an/an/an/a


TBA

Assay Description
Blocking activity was assessed by antagonism of (-)-phenylephrine induced contraction of rat spleen (alpha1B adrenoceptor)


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


(Homo sapiens (Human))
BDBM50568522
PNG
(CHEMBL4864352)
Show SMILES CN1CCN(CC1)C(=O)CNC1CC1c1cc(F)cc(F)c1OCc1ccccc1
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370n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human LSD1 (172 to 833 residues) using Lys4-dimethylated H3 (1-20) peptide as substrate incubated for 30 mins by peroxidase-coupled ass...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50346586
PNG
(CHEMBL1795981 | US8765820, 5a)
Show SMILES NC1CC1c1ccc(NC(=O)OCc2ccccc2)cc1
Show InChI InChI=1S/C17H18N2O2/c18-16-10-15(16)13-6-8-14(9-7-13)19-17(20)21-11-12-4-2-1-3-5-12/h1-9,15-16H,10-11,18H2,(H,19,20)
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500n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human MAO-A expressed in Pichia pastoris using kynuramine as substrate by peroxidase-coupled method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50568521
PNG
(CHEMBL4878787)
Show SMILES N[C@H]1CCN(C1)C(=O)CNC1CC1c1cc(F)cc(F)c1OCc1ccccc1 |r|
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560n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human LSD1 (172 to 833 residues) using Lys4-dimethylated H3 (1-20) peptide as substrate incubated for 30 mins by peroxidase-coupled ass...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346585
PNG
(CHEMBL1795980 | S2101)
Show SMILES NC1CC1c1cc(F)cc(F)c1OCc1ccccc1
Show InChI InChI=1S/C16H15F2NO/c17-11-6-13(12-8-15(12)19)16(14(18)7-11)20-9-10-4-2-1-3-5-10/h1-7,12,15H,8-9,19H2
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Article
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610n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of hexahistidine-tagged human LSD1 (172 to 833 residues) expressed in Escherichia coli Rosetta (DE3) cells using H3K4me2 peptide as substr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346585
PNG
(CHEMBL1795980 | S2101)
Show SMILES NC1CC1c1cc(F)cc(F)c1OCc1ccccc1
Show InChI InChI=1S/C16H15F2NO/c17-11-6-13(12-8-15(12)19)16(14(18)7-11)20-9-10-4-2-1-3-5-10/h1-7,12,15H,8-9,19H2
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880n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human LSD1 (172 to 833 residues) using Lys4-dimethylated H3 (1-20) peptide as substrate incubated for 30 mins by peroxidase-coupled ass...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
REST corepressor 1


(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


TBA

Assay Description
Inhibition of human LSD1/CoREST expressed in Escherichia coli using histone H3 peptide monomethylated at Lys4 as substrate by peroxidase-coupled assa...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(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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1.20E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human MAO-A expressed in Pichia pastoris using kynuramine as substrate by peroxidase-coupled method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
REST corepressor 1


(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


TBA

Assay Description
Inhibition of human LSD1/CoREST expressed in Escherichia coli using histone H3 peptide monomethylated at Lys4 as substrate by peroxidase-coupled assa...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50158869
PNG
(CHEMBL3786182 | US10836743, Compound GSK-2879552 |...)
Show SMILES OC(=O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1 |r|
Show InChI InChI=1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of LSD1 (unknown origin) using H3K4(diMe) peptide as substrate measured after 60 mins by amplex red dye based HRP-coupled assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50346586
PNG
(CHEMBL1795981 | US8765820, 5a)
Show SMILES NC1CC1c1ccc(NC(=O)OCc2ccccc2)cc1
Show InChI InChI=1S/C17H18N2O2/c18-16-10-15(16)13-6-8-14(9-7-13)19-17(20)21-11-12-4-2-1-3-5-12/h1-9,15-16H,10-11,18H2,(H,19,20)
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1.90E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human LSD1/CoREST expressed in Escherichia coli using histone H3 peptide monomethylated at Lys4 as substrate by peroxidase-coupled assa...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50407723
PNG
(CHEMBL5274037)
Show SMILES Cc1cc(NC(=O)Nc2ccc3sccc3c2)on1
Show InChI InChI=1S/C13H11N3O2S/c1-8-6-12(18-16-8)15-13(17)14-10-2-3-11-9(7-10)4-5-19-11/h2-7H,1H3,(H2,14,15,17)
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2.30E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mean functional activity against human H3 receptor


Citation and Details
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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2.30E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human MAO-A expressed in Pichia pastoris using kynuramine as substrate by peroxidase-coupled method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346866
PNG
(CHEMBL1797643 | S1201)
Show SMILES NC1CC1c1cccc(F)c1OCc1ccccc1
Show InChI InChI=1S/C16H16FNO/c17-14-8-4-7-12(13-9-15(13)18)16(14)19-10-11-5-2-1-3-6-11/h1-8,13,15H,9-10,18H2
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2.40E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of hexahistidine-tagged human LSD1 (172 to 833 residues) expressed in Escherichia coli Rosetta (DE3) cells using H3K4me2 peptide as substr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(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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3.50E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human MAO-B expressed in Pichia pastoris using benzylamine as substrate by peroxidase-coupled method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50346586
PNG
(CHEMBL1795981 | US8765820, 5a)
Show SMILES NC1CC1c1ccc(NC(=O)OCc2ccccc2)cc1
Show InChI InChI=1S/C17H18N2O2/c18-16-10-15(16)13-6-8-14(9-7-13)19-17(20)21-11-12-4-2-1-3-5-12/h1-9,15-16H,10-11,18H2,(H,19,20)
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7.40E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human MAO-B expressed in Pichia pastoris using benzylamine as substrate by peroxidase-coupled method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50346865
PNG
(2-PFPA | CHEMBL1797642)
Show SMILES NC1CC1c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C9H6F5N/c10-5-4(2-1-3(2)15)6(11)8(13)9(14)7(5)12/h2-3H,1,15H2
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8.30E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAO-B expressed in expressed in baculovirus infected BTI insect cells using tyramine as substrate by peroxidase-coupled method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(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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1.60E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells using tyramine as substrate by 4-AAP/3,5-DCHBS and amplex red dye based ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50346585
PNG
(CHEMBL1795980 | S2101)
Show SMILES NC1CC1c1cc(F)cc(F)c1OCc1ccccc1
Show InChI InChI=1S/C16H15F2NO/c17-11-6-13(12-8-15(12)19)16(14(18)7-11)20-9-10-4-2-1-3-5-10/h1-7,12,15H,8-9,19H2
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1.70E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAO-B expressed in expressed in baculovirus infected BTI insect cells using tyramine as substrate by peroxidase-coupled method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346865
PNG
(2-PFPA | CHEMBL1797642)
Show SMILES NC1CC1c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C9H6F5N/c10-5-4(2-1-3(2)15)6(11)8(13)9(14)7(5)12/h2-3H,1,15H2
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1.70E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of hexahistidine-tagged human LSD1 (172 to 833 residues) expressed in Escherichia coli Rosetta (DE3) cells using H3K4me2 peptide as substr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1B


(Mus musculus)
BDBM50346586
PNG
(CHEMBL1795981 | US8765820, 5a)
Show SMILES NC1CC1c1ccc(NC(=O)OCc2ccccc2)cc1
Show InChI InChI=1S/C17H18N2O2/c18-16-10-15(16)13-6-8-14(9-7-13)19-17(20)21-11-12-4-2-1-3-5-12/h1-9,15-16H,10-11,18H2,(H,19,20)
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2.00E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant mouse LSD2 expressed in Escherichia coli using histone H3 peptide dimethylated at Lys4 as substrate by peroxidase-coupled a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50407721
PNG
(CHEMBL5266466)
Show SMILES Cc1cc(NC(=O)Nc2ccc3n(C)ccc3c2)on1
Show InChI InChI=1S/C14H14N4O2/c1-9-7-13(20-17-9)16-14(19)15-11-3-4-12-10(8-11)5-6-18(12)2/h3-8H,1-2H3,(H2,15,16,19)
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2.84E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Blocking activity was assessed by antagonism of (-)-phenylephrine induced contraction of rat spleen (alpha1B adrenoceptor)


Citation and Details
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50346585
PNG
(CHEMBL1795980 | S2101)
Show SMILES NC1CC1c1cc(F)cc(F)c1OCc1ccccc1
Show InChI InChI=1S/C16H15F2NO/c17-11-6-13(12-8-15(12)19)16(14(18)7-11)20-9-10-4-2-1-3-5-10/h1-7,12,15H,8-9,19H2
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3.30E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAO-B expressed in expressed in baculovirus infected BTI insect cells using tyramine as substrate incubated for 30 mins by fluore...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1B


(Mus musculus)
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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3.80E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant mouse LSD2 expressed in Escherichia coli using histone H3 peptide dimethylated at Lys4 as substrate by peroxidase-coupled a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50346866
PNG
(CHEMBL1797643 | S1201)
Show SMILES NC1CC1c1cccc(F)c1OCc1ccccc1
Show InChI InChI=1S/C16H16FNO/c17-14-8-4-7-12(13-9-15(13)18)16(14)19-10-11-5-2-1-3-6-11/h1-8,13,15H,9-10,18H2
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4.20E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAO-B expressed in expressed in baculovirus infected BTI insect cells using tyramine as substrate by peroxidase-coupled method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1B


(Mus musculus)
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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6.10E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant mouse LSD2 expressed in Escherichia coli using histone H3 peptide dimethylated at Lys4 as substrate by peroxidase-coupled a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50346866
PNG
(CHEMBL1797643 | S1201)
Show SMILES NC1CC1c1cccc(F)c1OCc1ccccc1
Show InChI InChI=1S/C16H16FNO/c17-14-8-4-7-12(13-9-15(13)18)16(14)19-10-11-5-2-1-3-6-11/h1-8,13,15H,9-10,18H2
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6.40E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAO-A expressed in expressed in baculovirus infected BTI insect cells using tyramine as substrate by peroxidase-coupled method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50346585
PNG
(CHEMBL1795980 | S2101)
Show SMILES NC1CC1c1cc(F)cc(F)c1OCc1ccccc1
Show InChI InChI=1S/C16H15F2NO/c17-11-6-13(12-8-15(12)19)16(14(18)7-11)20-9-10-4-2-1-3-5-10/h1-7,12,15H,8-9,19H2
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7.10E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells using tyramine as substrate incubated for 30 mins by peroxidase-coupled ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(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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1.02E+5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells using tyramine as substrate by 4-AAP/3,5-DCHBS and amplex red dye based ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50346585
PNG
(CHEMBL1795980 | S2101)
Show SMILES NC1CC1c1cc(F)cc(F)c1OCc1ccccc1
Show InChI InChI=1S/C16H15F2NO/c17-11-6-13(12-8-15(12)19)16(14(18)7-11)20-9-10-4-2-1-3-5-10/h1-7,12,15H,8-9,19H2
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1.10E+5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAO-A expressed in expressed in baculovirus infected BTI insect cells using tyramine as substrate by peroxidase-coupled method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
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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2.43E+5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal 6histidine-tagged LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Peroxide prod...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 2


(Homo sapiens (Human))
BDBM50568521
PNG
(CHEMBL4878787)
Show SMILES N[C@H]1CCN(C1)C(=O)CNC1CC1c1cc(F)cc(F)c1OCc1ccccc1 |r|
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>2.50E+5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of LSD2 (unknown origin) using Lys4-dimethylated H3 (1-20) peptide as substrate incubated for 30 mins by peroxidase-coupled assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 2


(Homo sapiens (Human))
BDBM50346585
PNG
(CHEMBL1795980 | S2101)
Show SMILES NC1CC1c1cc(F)cc(F)c1OCc1ccccc1
Show InChI InChI=1S/C16H15F2NO/c17-11-6-13(12-8-15(12)19)16(14(18)7-11)20-9-10-4-2-1-3-5-10/h1-7,12,15H,8-9,19H2
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>2.50E+5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of LSD2 (unknown origin) using Lys4-dimethylated H3 (1-20) peptide as substrate incubated for 30 mins by peroxidase-coupled assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 2


(Homo sapiens (Human))
BDBM50568522
PNG
(CHEMBL4864352)
Show SMILES CN1CCN(CC1)C(=O)CNC1CC1c1cc(F)cc(F)c1OCc1ccccc1
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>2.50E+5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of LSD2 (unknown origin) using Lys4-dimethylated H3 (1-20) peptide as substrate incubated for 30 mins by peroxidase-coupled assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50568521
PNG
(CHEMBL4878787)
Show SMILES N[C@H]1CCN(C1)C(=O)CNC1CC1c1cc(F)cc(F)c1OCc1ccccc1 |r|
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>2.50E+5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAO-B expressed in expressed in baculovirus infected BTI insect cells using tyramine as substrate incubated for 30 mins by fluore...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50568521
PNG
(CHEMBL4878787)
Show SMILES N[C@H]1CCN(C1)C(=O)CNC1CC1c1cc(F)cc(F)c1OCc1ccccc1 |r|
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>2.50E+5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells using tyramine as substrate incubated for 30 mins by peroxidase-coupled ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50568522
PNG
(CHEMBL4864352)
Show SMILES CN1CCN(CC1)C(=O)CNC1CC1c1cc(F)cc(F)c1OCc1ccccc1
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>2.50E+5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAO-B expressed in expressed in baculovirus infected BTI insect cells using tyramine as substrate incubated for 30 mins by fluore...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50568522
PNG
(CHEMBL4864352)
Show SMILES CN1CCN(CC1)C(=O)CNC1CC1c1cc(F)cc(F)c1OCc1ccccc1
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>2.50E+5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells using tyramine as substrate incubated for 30 mins by peroxidase-coupled ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50346865
PNG
(2-PFPA | CHEMBL1797642)
Show SMILES NC1CC1c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C9H6F5N/c10-5-4(2-1-3(2)15)6(11)8(13)9(14)7(5)12/h2-3H,1,15H2
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2.70E+5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MAO-A expressed in expressed in baculovirus infected BTI insect cells using tyramine as substrate by peroxidase-coupled method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50568531
PNG
(CHEMBL4855475)
Show SMILES Fc1ccccc1CNC1CC11CCc2ccccc12
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n/an/a 1.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human LSD1 (172 to 852 residues) using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50568523
PNG
(CHEMBL4875015)
Show SMILES Cl.Cn1cc(cn1)C(=O)Nc1ccc(cc1)[C@@H]1C[C@H]1NCC1CC1 |r|
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n/an/a 2.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal His-SUMO tagged human LSD1 (172 to 852 residues)/His-tagged CoREST (286 to 482 residues) expressed in Escherichia coli BL21 ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50568527
PNG
(CHEMBL4861378)
Show SMILES COc1ccccc1CNC1CC11CCc2ccccc12
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n/an/a 2.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human LSD1 (172 to 852 residues) using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50568529
PNG
(CHEMBL4851339)
Show SMILES COc1ccc(CNC2CC22CCc3ccccc23)cc1OC
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human LSD1 (172 to 852 residues) using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50568520
PNG
(CHEMBL4851520)
Show SMILES CN1CCN(CC1)C(=O)CN[C@@H]1C[C@H]1c1ccc(F)nc1 |r|
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human LSD1 (158 to end residues) expressed in Escherichia coli using biotinylated H3K4Me2 peptide as substrate pr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
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