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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Lysine-specific histone demethylase 1A' and Ligand = 'BDBM50346874'   
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))
BDBM50346874
PNG
(CHEMBL1797649)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC1CC1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C97H176N36O28/c1-48(2)44-66(87(153)118-52(6)94(160)161)128-84(150)64(32-34-69(102)138)124-79(145)58(23-11-15-37-99)122-82(148)62(27-19-41-112-96(106)107)126-89(155)68-29-21-43-133(68)93(159)51(5)117-78(144)57(22-10-14-36-98)119-72(141)46-114-71(140)45-115-90(156)73(53(7)135)130-88(154)67(47-134)129-83(149)59(24-12-16-38-100)123-81(147)61(26-18-40-111-95(104)105)121-77(143)50(4)116-91(157)74(54(8)136)131-86(152)65(33-35-70(103)139)125-80(146)60(25-13-17-39-110-56-30-31-56)127-92(158)75(55(9)137)132-85(151)63(120-76(142)49(3)101)28-20-42-113-97(108)109/h48-68,73-75,110,134-137H,10-47,98-101H2,1-9H3,(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)/t49-,50-,51-,52-,53+,54+,55+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.70E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant LSD1 catalytic domain amino acid 178 to 831 expressed in Sf9 cells infected with baculovirus using diMeK4H3-21 as substrate


Eur J Med Chem 56: 179-194 (2012)


Article DOI: 10.1016/j.ejmech.2012.08.010
BindingDB Entry DOI: 10.7270/Q2TQ62NX
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346874
PNG
(CHEMBL1797649)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC1CC1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C97H176N36O28/c1-48(2)44-66(87(153)118-52(6)94(160)161)128-84(150)64(32-34-69(102)138)124-79(145)58(23-11-15-37-99)122-82(148)62(27-19-41-112-96(106)107)126-89(155)68-29-21-43-133(68)93(159)51(5)117-78(144)57(22-10-14-36-98)119-72(141)46-114-71(140)45-115-90(156)73(53(7)135)130-88(154)67(47-134)129-83(149)59(24-12-16-38-100)123-81(147)61(26-18-40-111-95(104)105)121-77(143)50(4)116-91(157)74(54(8)136)131-86(152)65(33-35-70(103)139)125-80(146)60(25-13-17-39-110-56-30-31-56)127-92(158)75(55(9)137)132-85(151)63(120-76(142)49(3)101)28-20-42-113-97(108)109/h48-68,73-75,110,134-137H,10-47,98-101H2,1-9H3,(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)/t49-,50-,51-,52-,53+,54+,55+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.80E+3n/an/an/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged LSD1 expressed in Escherichia coli


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