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BDBM50151586 CHEMBL3774631

SMILES: CNNCCCC(NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(O)=O)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(N)=O

InChI Key: InChIKey=MMIAIVDYGLHKLA-YBVAQYJRSA-N

Data: 5 IC50

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 5 hits for monomerid = 50151586   
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))
BDBM50151586
PNG
(CHEMBL3774631)
Show SMILES CNNCCCC(NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(O)=O)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(N)=O
Show InChI InChI=1S/C102H173N37O29/c1-52(2)44-64(128-84(153)60(24-14-40-120-115-5)124-91(160)70(50-141)133-85(154)59(22-12-38-118-101(111)112)122-81(150)57-20-10-36-116-57)89(158)136-79(53(3)4)96(165)125-61(23-13-39-119-102(113)114)83(152)127-63(19-7-9-35-104)98(167)138-42-16-27-74(138)95(164)135-71(51-142)92(161)132-68(48-78(147)148)99(168)139-43-17-26-73(139)94(163)130-66(46-76(106)145)87(156)123-58(21-11-37-117-100(109)110)82(151)126-62(18-6-8-34-103)97(166)137-41-15-25-72(137)93(162)131-67(47-77(107)146)88(157)129-65(45-54-28-30-55(143)31-29-54)86(155)134-69(49-140)90(159)121-56(80(108)149)32-33-75(105)144/h28-31,52-53,56-74,79,115-116,120,140-143H,6-27,32-51,103-104H2,1-5H3,(H2,105,144)(H2,106,145)(H2,107,146)(H2,108,149)(H,121,159)(H,122,150)(H,123,156)(H,124,160)(H,125,165)(H,126,151)(H,127,152)(H,128,153)(H,129,157)(H,130,163)(H,131,162)(H,132,161)(H,133,154)(H,134,155)(H,135,164)(H,136,158)(H,147,148)(H4,109,110,117)(H4,111,112,118)(H4,113,114,119)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69?,70-,71-,72-,73-,74-,79-/m0/s1
PDB
MMDB

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KEGG

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PubMed
n/an/a 8.40E+3n/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length N-terminal His-tagged human recombinant LSD1 (1 to 852 residues) expressed in Escherichia coli BL21(DE3) cells using H3K4me...


J Med Chem 59: 1531-44 (2016)


BindingDB Entry DOI: 10.7270/Q2JH3P22
More data for this
Ligand-Target Pair
Lysine-specific demethylase 5A


(Homo sapiens (Human))
BDBM50151586
PNG
(CHEMBL3774631)
Show SMILES CNNCCCC(NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(O)=O)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(N)=O
Show InChI InChI=1S/C102H173N37O29/c1-52(2)44-64(128-84(153)60(24-14-40-120-115-5)124-91(160)70(50-141)133-85(154)59(22-12-38-118-101(111)112)122-81(150)57-20-10-36-116-57)89(158)136-79(53(3)4)96(165)125-61(23-13-39-119-102(113)114)83(152)127-63(19-7-9-35-104)98(167)138-42-16-27-74(138)95(164)135-71(51-142)92(161)132-68(48-78(147)148)99(168)139-43-17-26-73(139)94(163)130-66(46-76(106)145)87(156)123-58(21-11-37-117-100(109)110)82(151)126-62(18-6-8-34-103)97(166)137-41-15-25-72(137)93(162)131-67(47-77(107)146)88(157)129-65(45-54-28-30-55(143)31-29-54)86(155)134-69(49-140)90(159)121-56(80(108)149)32-33-75(105)144/h28-31,52-53,56-74,79,115-116,120,140-143H,6-27,32-51,103-104H2,1-5H3,(H2,105,144)(H2,106,145)(H2,107,146)(H2,108,149)(H,121,159)(H,122,150)(H,123,156)(H,124,160)(H,125,165)(H,126,151)(H,127,152)(H,128,153)(H,129,157)(H,130,163)(H,131,162)(H,132,161)(H,133,154)(H,134,155)(H,135,164)(H,136,158)(H,147,148)(H4,109,110,117)(H4,111,112,118)(H4,113,114,119)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69?,70-,71-,72-,73-,74-,79-/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of JARID1A (unknown origin) using H3K4me3 peptide substrate preincubated for 5 mins followed by substrate addition by MALDI-TOF mass spect...


J Med Chem 59: 1531-44 (2016)


BindingDB Entry DOI: 10.7270/Q2JH3P22
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1B


(Homo sapiens (Human))
BDBM50151586
PNG
(CHEMBL3774631)
Show SMILES CNNCCCC(NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(O)=O)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(N)=O
Show InChI InChI=1S/C102H173N37O29/c1-52(2)44-64(128-84(153)60(24-14-40-120-115-5)124-91(160)70(50-141)133-85(154)59(22-12-38-118-101(111)112)122-81(150)57-20-10-36-116-57)89(158)136-79(53(3)4)96(165)125-61(23-13-39-119-102(113)114)83(152)127-63(19-7-9-35-104)98(167)138-42-16-27-74(138)95(164)135-71(51-142)92(161)132-68(48-78(147)148)99(168)139-43-17-26-73(139)94(163)130-66(46-76(106)145)87(156)123-58(21-11-37-117-100(109)110)82(151)126-62(18-6-8-34-103)97(166)137-41-15-25-72(137)93(162)131-67(47-77(107)146)88(157)129-65(45-54-28-30-55(143)31-29-54)86(155)134-69(49-140)90(159)121-56(80(108)149)32-33-75(105)144/h28-31,52-53,56-74,79,115-116,120,140-143H,6-27,32-51,103-104H2,1-5H3,(H2,105,144)(H2,106,145)(H2,107,146)(H2,108,149)(H,121,159)(H,122,150)(H,123,156)(H,124,160)(H,125,165)(H,126,151)(H,127,152)(H,128,153)(H,129,157)(H,130,163)(H,131,162)(H,132,161)(H,133,154)(H,134,155)(H,135,164)(H,136,158)(H,147,148)(H4,109,110,117)(H4,111,112,118)(H4,113,114,119)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69?,70-,71-,72-,73-,74-,79-/m0/s1
PDB

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KEGG

UniProtKB/SwissProt

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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of full length N-terminal His-tagged human LSD2 (1 to 822 residues) expressed in Escherichia coli BL21(DE3) cells using H3K4me2 peptide su...


J Med Chem 59: 1531-44 (2016)


BindingDB Entry DOI: 10.7270/Q2JH3P22
More data for this
Ligand-Target Pair
Amine oxidase (flavin-containing) A


(Homo sapiens (Human))
BDBM50151586
PNG
(CHEMBL3774631)
Show SMILES CNNCCCC(NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(O)=O)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(N)=O
Show InChI InChI=1S/C102H173N37O29/c1-52(2)44-64(128-84(153)60(24-14-40-120-115-5)124-91(160)70(50-141)133-85(154)59(22-12-38-118-101(111)112)122-81(150)57-20-10-36-116-57)89(158)136-79(53(3)4)96(165)125-61(23-13-39-119-102(113)114)83(152)127-63(19-7-9-35-104)98(167)138-42-16-27-74(138)95(164)135-71(51-142)92(161)132-68(48-78(147)148)99(168)139-43-17-26-73(139)94(163)130-66(46-76(106)145)87(156)123-58(21-11-37-117-100(109)110)82(151)126-62(18-6-8-34-103)97(166)137-41-15-25-72(137)93(162)131-67(47-77(107)146)88(157)129-65(45-54-28-30-55(143)31-29-54)86(155)134-69(49-140)90(159)121-56(80(108)149)32-33-75(105)144/h28-31,52-53,56-74,79,115-116,120,140-143H,6-27,32-51,103-104H2,1-5H3,(H2,105,144)(H2,106,145)(H2,107,146)(H2,108,149)(H,121,159)(H,122,150)(H,123,156)(H,124,160)(H,125,165)(H,126,151)(H,127,152)(H,128,153)(H,129,157)(H,130,163)(H,131,162)(H,132,161)(H,133,154)(H,134,155)(H,135,164)(H,136,158)(H,147,148)(H4,109,110,117)(H4,111,112,118)(H4,113,114,119)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69?,70-,71-,72-,73-,74-,79-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

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PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI insect cells using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazol...


J Med Chem 59: 1531-44 (2016)


BindingDB Entry DOI: 10.7270/Q2JH3P22
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50151586
PNG
(CHEMBL3774631)
Show SMILES CNNCCCC(NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCCN1)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(O)=O)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(N)=O
Show InChI InChI=1S/C102H173N37O29/c1-52(2)44-64(128-84(153)60(24-14-40-120-115-5)124-91(160)70(50-141)133-85(154)59(22-12-38-118-101(111)112)122-81(150)57-20-10-36-116-57)89(158)136-79(53(3)4)96(165)125-61(23-13-39-119-102(113)114)83(152)127-63(19-7-9-35-104)98(167)138-42-16-27-74(138)95(164)135-71(51-142)92(161)132-68(48-78(147)148)99(168)139-43-17-26-73(139)94(163)130-66(46-76(106)145)87(156)123-58(21-11-37-117-100(109)110)82(151)126-62(18-6-8-34-103)97(166)137-41-15-25-72(137)93(162)131-67(47-77(107)146)88(157)129-65(45-54-28-30-55(143)31-29-54)86(155)134-69(49-140)90(159)121-56(80(108)149)32-33-75(105)144/h28-31,52-53,56-74,79,115-116,120,140-143H,6-27,32-51,103-104H2,1-5H3,(H2,105,144)(H2,106,145)(H2,107,146)(H2,108,149)(H,121,159)(H,122,150)(H,123,156)(H,124,160)(H,125,165)(H,126,151)(H,127,152)(H,128,153)(H,129,157)(H,130,163)(H,131,162)(H,132,161)(H,133,154)(H,134,155)(H,135,164)(H,136,158)(H,147,148)(H4,109,110,117)(H4,111,112,118)(H4,113,114,119)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69?,70-,71-,72-,73-,74-,79-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem

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PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazol...


J Med Chem 59: 1531-44 (2016)


BindingDB Entry DOI: 10.7270/Q2JH3P22
More data for this
Ligand-Target Pair