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BDBM50346875 CHEMBL1797648

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])-[#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

InChI Key: InChIKey=CUAPMCICPOWORB-WSZVQARWSA-N

Data: 3 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50346875   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50346875
PNG
(CHEMBL1797648)
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])-[#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/C98H176N36O28/c1-12-43-133(11)44-20-16-28-61(127-93(159)76(57(10)138)132-86(152)64(120-77(143)51(4)102)31-23-42-113-98(109)110)81(147)125-66(34-36-71(104)140)87(153)131-75(56(9)137)92(158)116-52(5)78(144)121-62(29-21-40-111-96(105)106)82(148)123-60(27-15-19-39-101)84(150)129-68(49-135)89(155)130-74(55(8)136)91(157)115-47-72(141)114-48-73(142)119-58(25-13-17-37-99)79(145)117-53(6)94(160)134-45-24-32-69(134)90(156)126-63(30-22-41-112-97(107)108)83(149)122-59(26-14-18-38-100)80(146)124-65(33-35-70(103)139)85(151)128-67(46-50(2)3)88(154)118-54(7)95(161)162/h1,50-69,74-76,135-138H,13-49,99-102H2,2-11H3,(H2,103,139)(H2,104,140)(H,114,141)(H,115,157)(H,116,158)(H,117,145)(H,118,154)(H,119,142)(H,120,143)(H,121,144)(H,122,149)(H,123,148)(H,124,146)(H,125,147)(H,126,156)(H,127,159)(H,128,151)(H,129,150)(H,130,155)(H,131,153)(H,132,152)(H,161,162)(H4,105,106,111)(H4,107,108,112)(H4,109,110,113)/t51-,52-,53-,54-,55+,56+,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,74-,75-,76-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
107n/an/an/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of LSD1


J Med Chem 54: 8236-50 (2011)


Article DOI: 10.1021/jm201048w
BindingDB Entry DOI: 10.7270/Q2D50NFR
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346875
PNG
(CHEMBL1797648)
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])-[#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/C98H176N36O28/c1-12-43-133(11)44-20-16-28-61(127-93(159)76(57(10)138)132-86(152)64(120-77(143)51(4)102)31-23-42-113-98(109)110)81(147)125-66(34-36-71(104)140)87(153)131-75(56(9)137)92(158)116-52(5)78(144)121-62(29-21-40-111-96(105)106)82(148)123-60(27-15-19-39-101)84(150)129-68(49-135)89(155)130-74(55(8)136)91(157)115-47-72(141)114-48-73(142)119-58(25-13-17-37-99)79(145)117-53(6)94(160)134-45-24-32-69(134)90(156)126-63(30-22-41-112-97(107)108)83(149)122-59(26-14-18-38-100)80(146)124-65(33-35-70(103)139)85(151)128-67(46-50(2)3)88(154)118-54(7)95(161)162/h1,50-69,74-76,135-138H,13-49,99-102H2,2-11H3,(H2,103,139)(H2,104,140)(H,114,141)(H,115,157)(H,116,158)(H,117,145)(H,118,154)(H,119,142)(H,120,143)(H,121,144)(H,122,149)(H,123,148)(H,124,146)(H,125,147)(H,126,156)(H,127,159)(H,128,151)(H,129,150)(H,130,155)(H,131,153)(H,132,152)(H,161,162)(H4,105,106,111)(H4,107,108,112)(H4,109,110,113)/t51-,52-,53-,54-,55+,56+,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,74-,75-,76-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
107n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of recombinant LSD1 (178 to 831) (unknown origin) expressed in baculovirus infected insect Sf9 cells using diMeK4H3-21 as substrate by per...


ACS Med Chem Lett 5: 29-33 (2014)


Article DOI: 10.1021/ml4002997
BindingDB Entry DOI: 10.7270/Q2HT2QS9
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346875
PNG
(CHEMBL1797648)
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])-[#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/C98H176N36O28/c1-12-43-133(11)44-20-16-28-61(127-93(159)76(57(10)138)132-86(152)64(120-77(143)51(4)102)31-23-42-113-98(109)110)81(147)125-66(34-36-71(104)140)87(153)131-75(56(9)137)92(158)116-52(5)78(144)121-62(29-21-40-111-96(105)106)82(148)123-60(27-15-19-39-101)84(150)129-68(49-135)89(155)130-74(55(8)136)91(157)115-47-72(141)114-48-73(142)119-58(25-13-17-37-99)79(145)117-53(6)94(160)134-45-24-32-69(134)90(156)126-63(30-22-41-112-97(107)108)83(149)122-59(26-14-18-38-100)80(146)124-65(33-35-70(103)139)85(151)128-67(46-50(2)3)88(154)118-54(7)95(161)162/h1,50-69,74-76,135-138H,13-49,99-102H2,2-11H3,(H2,103,139)(H2,104,140)(H,114,141)(H,115,157)(H,116,158)(H,117,145)(H,118,154)(H,119,142)(H,120,143)(H,121,144)(H,122,149)(H,123,148)(H,124,146)(H,125,147)(H,126,156)(H,127,159)(H,128,151)(H,129,150)(H,130,155)(H,131,153)(H,132,152)(H,161,162)(H4,105,106,111)(H4,107,108,112)(H4,109,110,113)/t51-,52-,53-,54-,55+,56+,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,74-,75-,76-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
8.30E+3n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Irreversible inhibition of LSD1


Bioorg Med Chem 19: 3625-36 (2011)


Article DOI: 10.1016/j.bmc.2011.01.046
BindingDB Entry DOI: 10.7270/Q23X870S
More data for this
Ligand-Target Pair