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Compile Data Set for Download or QSAR

Found 57 hits with Last Name = 'umezawa' and Initial = 'n'   
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))
BDBM50240130
PNG
(CHEMBL4060961)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1/C90H165N35O27S/c1-44(2)39-60(70(97)135)120-78(143)57(26-28-63(95)131)116-74(139)52(20-10-13-32-92)114-76(141)55(23-16-35-105-89(100)101)118-83(148)62-25-18-37-125(62)87(152)46(4)110-73(138)51(19-9-12-31-91)111-66(134)41-107-65(133)40-108-84(149)67(47(5)128)122-82(147)61(43-127)121-77(142)53(21-11-14-33-93)115-75(140)54(22-15-34-104-88(98)99)112-71(136)45(3)109-85(150)68(48(6)129)123-81(146)58(27-29-64(96)132)117-79(144)59(30-38-153-8)119-86(151)69(49(7)130)124-80(145)56(24-17-36-106-90(102)103)113-72(137)50(94)42-126/h44-62,67-69,126-130H,9-43,91-94H2,1-8H3,(H2,95,131)(H2,96,132)(H2,97,135)(H,107,133)(H,108,149)(H,109,150)(H,110,138)(H,111,134)(H,112,136)(H,113,137)(H,114,141)(H,115,140)(H,116,139)(H,117,144)(H,118,148)(H,119,151)(H,120,143)(H,121,142)(H,122,147)(H,123,146)(H,124,145)(H4,98,99,104)(H4,100,101,105)(H4,102,103,106)/t45-,46-,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,67-,68-,69-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
30n/an/an/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of human LSD1 (172 to 833 residues) assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincu...


Bioorg Med Chem 25: 2617-2624 (2017)


Article DOI: 10.1016/j.bmc.2017.03.016
BindingDB Entry DOI: 10.7270/Q2KH0QG1
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50240124
PNG
(CHEMBL4090728)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)N)[C@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O
Show InChI InChI=1/C93H170N36O27S/c1-45(2)41-62(84(150)112-47(4)72(100)138)124-80(146)59(28-30-65(98)134)120-76(142)54(22-12-15-34-95)118-78(144)57(25-18-37-108-92(103)104)122-86(152)64-27-20-39-129(64)90(156)49(6)114-75(141)53(21-11-14-33-94)115-68(137)43-110-67(136)42-111-87(153)69(50(7)131)126-85(151)63(44-130)125-79(145)55(23-13-16-35-96)119-77(143)56(24-17-36-107-91(101)102)117-74(140)48(5)113-88(154)70(51(8)132)127-83(149)60(29-31-66(99)135)121-81(147)61(32-40-157-10)123-89(155)71(52(9)133)128-82(148)58(116-73(139)46(3)97)26-19-38-109-93(105)106/h45-64,69-71,130-133H,11-44,94-97H2,1-10H3,(H2,98,134)(H2,99,135)(H2,100,138)(H,110,136)(H,111,153)(H,112,150)(H,113,154)(H,114,141)(H,115,137)(H,116,139)(H,117,140)(H,118,144)(H,119,143)(H,120,142)(H,121,147)(H,122,152)(H,123,155)(H,124,146)(H,125,145)(H,126,151)(H,127,149)(H,128,148)(H4,101,102,107)(H4,103,104,108)(H4,105,106,109)/t46-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,69+,70+,71+/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
40n/an/an/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of human LSD1 assessed as reduction in H2O2 production using pLys4Met H3 peptide as substrate by peroxidase coupled UV-visible spectrophot...


Bioorg Med Chem 25: 2617-2624 (2017)


Article DOI: 10.1016/j.bmc.2017.03.016
BindingDB Entry DOI: 10.7270/Q2KH0QG1
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50240122
PNG
(CHEMBL4103690)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CO)C(N)=O
Show InChI InChI=1/C99H182N38O30S/c1-49(2)43-67(90(161)123-57(77(107)148)21-12-16-37-114-79(150)55(103)46-138)132-86(157)64(29-31-70(105)144)128-82(153)59(23-10-14-35-101)126-84(155)62(26-18-39-116-98(110)111)130-92(163)69-28-20-41-137(69)96(167)51(4)121-81(152)58(22-9-13-34-100)122-73(147)45-118-72(146)44-119-93(164)74(52(5)141)134-91(162)68(48-140)133-85(156)60(24-11-15-36-102)127-83(154)61(25-17-38-115-97(108)109)124-78(149)50(3)120-94(165)75(53(6)142)135-89(160)65(30-32-71(106)145)129-87(158)66(33-42-168-8)131-95(166)76(54(7)143)136-88(159)63(27-19-40-117-99(112)113)125-80(151)56(104)47-139/h49-69,74-76,138-143H,9-48,100-104H2,1-8H3,(H2,105,144)(H2,106,145)(H2,107,148)(H,114,150)(H,118,146)(H,119,164)(H,120,165)(H,121,152)(H,122,147)(H,123,161)(H,124,149)(H,125,151)(H,126,155)(H,127,154)(H,128,153)(H,129,158)(H,130,163)(H,131,166)(H,132,157)(H,133,156)(H,134,162)(H,135,160)(H,136,159)(H4,108,109,115)(H4,110,111,116)(H4,112,113,117)/t50-,51-,52+,53+,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,74-,75-,76-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
60n/an/an/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of human LSD1 (172 to 833 residues) assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincu...


Bioorg Med Chem 25: 2617-2624 (2017)


Article DOI: 10.1016/j.bmc.2017.03.016
BindingDB Entry DOI: 10.7270/Q2KH0QG1
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50240126
PNG
(CHEMBL4105288)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1/C90H165N35O26S/c1-44(2)40-60(70(97)134)120-78(142)57(27-29-63(95)130)116-74(138)52(21-11-14-33-92)114-76(140)55(24-17-36-105-89(100)101)118-83(147)62-26-19-38-125(62)87(151)47(5)110-73(137)51(20-10-13-32-91)111-66(133)42-107-65(132)41-108-84(148)67(48(6)127)122-82(146)61(43-126)121-77(141)53(22-12-15-34-93)115-75(139)54(23-16-35-104-88(98)99)113-72(136)46(4)109-85(149)68(49(7)128)123-81(145)58(28-30-64(96)131)117-79(143)59(31-39-152-9)119-86(150)69(50(8)129)124-80(144)56(112-71(135)45(3)94)25-18-37-106-90(102)103/h44-62,67-69,126-129H,10-43,91-94H2,1-9H3,(H2,95,130)(H2,96,131)(H2,97,134)(H,107,132)(H,108,148)(H,109,149)(H,110,137)(H,111,133)(H,112,135)(H,113,136)(H,114,140)(H,115,139)(H,116,138)(H,117,143)(H,118,147)(H,119,150)(H,120,142)(H,121,141)(H,122,146)(H,123,145)(H,124,144)(H4,98,99,104)(H4,100,101,105)(H4,102,103,106)/t45-,46-,47-,48+,49+,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,67-,68-,69-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
98n/an/an/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of human LSD1 (172 to 833 residues) assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincu...


Bioorg Med Chem 25: 2617-2624 (2017)


Article DOI: 10.1016/j.bmc.2017.03.016
BindingDB Entry DOI: 10.7270/Q2KH0QG1
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50158884
PNG
(CHEMBL3785550)
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(N)=O
Show InChI InChI=1/C51H87N17O10/c1-29(2)26-36(46(75)67-40(30(3)4)48(77)62-34(19-12-24-60-51(56)57)43(72)63-35(16-8-9-21-52)49(78)68-25-13-20-39(68)41(53)70)64-45(74)37(27-31-14-6-5-7-15-31)65-47(76)38(28-69)66-44(73)33(18-11-23-59-50(54)55)61-42(71)32-17-10-22-58-32/h5-7,14-15,29-30,32-40,58,69H,8-13,16-28,52H2,1-4H3,(H2,53,70)(H,61,71)(H,62,77)(H,63,72)(H,64,74)(H,65,76)(H,66,73)(H,67,75)(H4,54,55,59)(H4,56,57,60)/t32-,33-,34-,35-,36-,37-,38-,39-,40-/s2
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
140n/an/an/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged LSD1 (171 to 836 residues)/GST-tagged CoREST (308 to 440 residues) complex using H3K4 peptide substrate by...


Bioorg Med Chem 25: 1227-1234 (2017)


Article DOI: 10.1016/j.bmc.2016.12.033
BindingDB Entry DOI: 10.7270/Q2X92D9V
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50240123
PNG
(CHEMBL4085763)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CO)C(N)=O
Show InChI InChI=1/C106H194N40O33S/c1-51(2)45-71(96(172)127-53(4)84(160)142-80(57(8)152)101(177)131-61(82(114)158)23-14-18-39-121-85(161)59(110)48-147)140-92(168)68(31-33-74(112)154)136-88(164)63(25-12-16-37-108)134-90(166)66(28-20-41-123-105(117)118)138-98(174)73-30-22-43-146(73)103(179)54(5)129-87(163)62(24-11-15-36-107)130-77(157)47-125-76(156)46-126-99(175)78(55(6)150)143-97(173)72(50-149)141-91(167)64(26-13-17-38-109)135-89(165)65(27-19-40-122-104(115)116)132-83(159)52(3)128-100(176)79(56(7)151)144-95(171)69(32-34-75(113)155)137-93(169)70(35-44-180-10)139-102(178)81(58(9)153)145-94(170)67(29-21-42-124-106(119)120)133-86(162)60(111)49-148/h51-73,78-81,147-153H,11-50,107-111H2,1-10H3,(H2,112,154)(H2,113,155)(H2,114,158)(H,121,161)(H,125,156)(H,126,175)(H,127,172)(H,128,176)(H,129,163)(H,130,157)(H,131,177)(H,132,159)(H,133,162)(H,134,166)(H,135,165)(H,136,164)(H,137,169)(H,138,174)(H,139,178)(H,140,168)(H,141,167)(H,142,160)(H,143,173)(H,144,171)(H,145,170)(H4,115,116,122)(H4,117,118,123)(H4,119,120,124)/t52-,53-,54-,55+,56+,57+,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,78-,79-,80-,81-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
290n/an/an/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of human LSD1 (172 to 833 residues) assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincu...


Bioorg Med Chem 25: 2617-2624 (2017)


Article DOI: 10.1016/j.bmc.2017.03.016
BindingDB Entry DOI: 10.7270/Q2KH0QG1
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50240121
PNG
(CHEMBL4089148)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1/C93H170N36O29S/c1-45(2)39-62(72(100)140)124-81(149)59(26-28-65(98)136)120-77(145)55(21-11-14-33-107-74(142)51(96)42-130)119-79(147)57(23-16-35-109-92(103)104)122-86(154)64-25-18-37-129(64)90(158)47(4)114-76(144)53(19-9-12-31-94)115-68(139)41-111-67(138)40-112-87(155)69(48(5)133)126-85(153)63(44-132)125-80(148)54(20-10-13-32-95)118-78(146)56(22-15-34-108-91(101)102)116-73(141)46(3)113-88(156)70(49(6)134)127-84(152)60(27-29-66(99)137)121-82(150)61(30-38-159-8)123-89(157)71(50(7)135)128-83(151)58(24-17-36-110-93(105)106)117-75(143)52(97)43-131/h45-64,69-71,130-135H,9-44,94-97H2,1-8H3,(H2,98,136)(H2,99,137)(H2,100,140)(H,107,142)(H,111,138)(H,112,155)(H,113,156)(H,114,144)(H,115,139)(H,116,141)(H,117,143)(H,118,146)(H,119,147)(H,120,145)(H,121,150)(H,122,154)(H,123,157)(H,124,149)(H,125,148)(H,126,153)(H,127,152)(H,128,151)(H4,101,102,108)(H4,103,104,109)(H4,105,106,110)/t46-,47-,48+,49+,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
380n/an/an/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of human LSD1 (172 to 833 residues) assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincu...


Bioorg Med Chem 25: 2617-2624 (2017)


Article DOI: 10.1016/j.bmc.2017.03.016
BindingDB Entry DOI: 10.7270/Q2KH0QG1
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50240129
PNG
(CHEMBL4080345)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCNC(=O)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1/C92H167N35O28S/c1-45(2)40-61(72(98)138)122-80(146)58(27-29-64(96)133)118-76(142)54(22-12-15-34-105-68(137)44-129)117-78(144)56(24-17-36-107-91(101)102)120-85(151)63-26-19-38-127(63)89(155)48(5)112-75(141)52(20-10-13-32-93)113-67(136)42-109-66(135)41-110-86(152)69(49(6)130)124-84(150)62(43-128)123-79(145)53(21-11-14-33-94)116-77(143)55(23-16-35-106-90(99)100)115-74(140)47(4)111-87(153)70(50(7)131)125-83(149)59(28-30-65(97)134)119-81(147)60(31-39-156-9)121-88(154)71(51(8)132)126-82(148)57(114-73(139)46(3)95)25-18-37-108-92(103)104/h45-63,69-71,128-132H,10-44,93-95H2,1-9H3,(H2,96,133)(H2,97,134)(H2,98,138)(H,105,137)(H,109,135)(H,110,152)(H,111,153)(H,112,141)(H,113,136)(H,114,139)(H,115,140)(H,116,143)(H,117,144)(H,118,142)(H,119,147)(H,120,151)(H,121,154)(H,122,146)(H,123,145)(H,124,150)(H,125,149)(H,126,148)(H4,99,100,106)(H4,101,102,107)(H4,103,104,108)/t46-,47-,48-,49+,50+,51+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,69-,70-,71-/s2
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1.40E+3n/an/an/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of human LSD1 (172 to 833 residues) assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincu...


Bioorg Med Chem 25: 2617-2624 (2017)


Article DOI: 10.1016/j.bmc.2017.03.016
BindingDB Entry DOI: 10.7270/Q2KH0QG1
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50210048
PNG
(CHEMBL3884919)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)OCCSSCCOC(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1/C57H93N17O14S2/c1-33(2)30-39-49(80)72-44(34(3)4)52(83)67-37(18-11-23-64-55(61)62)46(77)68-38(53(84)73-24-12-19-42(73)45(58)76)16-8-9-21-65-56(85)87-26-28-89-90-29-27-88-57(86)74-25-13-20-43(74)51(82)66-36(17-10-22-63-54(59)60)47(78)71-41(32-75)50(81)70-40(48(79)69-39)31-35-14-6-5-7-15-35/h5-7,14-15,33-34,36-44,75H,8-13,16-32H2,1-4H3,(H2,58,76)(H,65,85)(H,66,82)(H,67,83)(H,68,77)(H,69,79)(H,70,81)(H,71,78)(H,72,80)(H4,59,60,63)(H4,61,62,64)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/s2
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1.60E+3n/an/an/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of human LSD1 assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincubated for 10 mins foll...


Bioorg Med Chem 25: 1227-1234 (2017)


Article DOI: 10.1016/j.bmc.2016.12.033
BindingDB Entry DOI: 10.7270/Q2X92D9V
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50158884
PNG
(CHEMBL3785550)
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(N)=O
Show InChI InChI=1/C51H87N17O10/c1-29(2)26-36(46(75)67-40(30(3)4)48(77)62-34(19-12-24-60-51(56)57)43(72)63-35(16-8-9-21-52)49(78)68-25-13-20-39(68)41(53)70)64-45(74)37(27-31-14-6-5-7-15-31)65-47(76)38(28-69)66-44(73)33(18-11-23-59-50(54)55)61-42(71)32-17-10-22-58-32/h5-7,14-15,29-30,32-40,58,69H,8-13,16-28,52H2,1-4H3,(H2,53,70)(H,61,71)(H,62,77)(H,63,72)(H,64,74)(H,65,76)(H,66,73)(H,67,75)(H4,54,55,59)(H4,56,57,60)/t32-,33-,34-,35-,36-,37-,38-,39-,40-/s2
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1.90E+3n/an/an/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of human LSD1 assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincubated for 10 mins foll...


Bioorg Med Chem 25: 1227-1234 (2017)


Article DOI: 10.1016/j.bmc.2016.12.033
BindingDB Entry DOI: 10.7270/Q2X92D9V
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50240131
PNG
(CHEMBL4083113)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCO)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CCO)C(N)=O
Show InChI InChI=1/C101H186N38O30S/c1-51(2)47-69(92(163)125-59(79(109)150)21-12-16-39-116-81(152)57(105)33-44-140)134-88(159)66(29-31-72(107)146)130-84(155)61(23-10-14-37-103)128-86(157)64(26-18-41-118-100(112)113)132-94(165)71-28-20-43-139(71)98(169)53(4)123-83(154)60(22-9-13-36-102)124-75(149)49-120-74(148)48-121-95(166)76(54(5)143)136-93(164)70(50-142)135-87(158)62(24-11-15-38-104)129-85(156)63(25-17-40-117-99(110)111)126-80(151)52(3)122-96(167)77(55(6)144)137-91(162)67(30-32-73(108)147)131-89(160)68(35-46-170-8)133-97(168)78(56(7)145)138-90(161)65(27-19-42-119-101(114)115)127-82(153)58(106)34-45-141/h51-71,76-78,140-145H,9-50,102-106H2,1-8H3,(H2,107,146)(H2,108,147)(H2,109,150)(H,116,152)(H,120,148)(H,121,166)(H,122,167)(H,123,154)(H,124,149)(H,125,163)(H,126,151)(H,127,153)(H,128,157)(H,129,156)(H,130,155)(H,131,160)(H,132,165)(H,133,168)(H,134,159)(H,135,158)(H,136,164)(H,137,162)(H,138,161)(H4,110,111,117)(H4,112,113,118)(H4,114,115,119)/t52-,53-,54+,55+,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,76-,77-,78-/s2
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6.30E+3n/an/an/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of human LSD1 (172 to 833 residues) assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincu...


Bioorg Med Chem 25: 2617-2624 (2017)


Article DOI: 10.1016/j.bmc.2017.03.016
BindingDB Entry DOI: 10.7270/Q2KH0QG1
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50240118
PNG
(CHEMBL4096854)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1/C92H167N35O28S/c1-45(2)40-61(72(98)138)122-80(146)58(27-29-64(96)133)118-76(142)53(20-10-13-32-93)116-78(144)56(24-17-36-107-91(101)102)120-85(151)63-26-19-38-127(63)89(155)48(5)112-75(141)52(22-12-15-34-105-68(137)44-129)113-67(136)42-109-66(135)41-110-86(152)69(49(6)130)124-84(150)62(43-128)123-79(145)54(21-11-14-33-94)117-77(143)55(23-16-35-106-90(99)100)115-74(140)47(4)111-87(153)70(50(7)131)125-83(149)59(28-30-65(97)134)119-81(147)60(31-39-156-9)121-88(154)71(51(8)132)126-82(148)57(114-73(139)46(3)95)25-18-37-108-92(103)104/h45-63,69-71,128-132H,10-44,93-95H2,1-9H3,(H2,96,133)(H2,97,134)(H2,98,138)(H,105,137)(H,109,135)(H,110,152)(H,111,153)(H,112,141)(H,113,136)(H,114,139)(H,115,140)(H,116,144)(H,117,143)(H,118,142)(H,119,147)(H,120,151)(H,121,154)(H,122,146)(H,123,145)(H,124,150)(H,125,149)(H,126,148)(H4,99,100,106)(H4,101,102,107)(H4,103,104,108)/t46-,47-,48-,49+,50+,51+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,69-,70-,71-/s2
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9.80E+3n/an/an/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of human LSD1 (172 to 833 residues) assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincu...


Bioorg Med Chem 25: 2617-2624 (2017)


Article DOI: 10.1016/j.bmc.2017.03.016
BindingDB Entry DOI: 10.7270/Q2KH0QG1
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50210048
PNG
(CHEMBL3884919)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)OCCSSCCOC(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1/C57H93N17O14S2/c1-33(2)30-39-49(80)72-44(34(3)4)52(83)67-37(18-11-23-64-55(61)62)46(77)68-38(53(84)73-24-12-19-42(73)45(58)76)16-8-9-21-65-56(85)87-26-28-89-90-29-27-88-57(86)74-25-13-20-43(74)51(82)66-36(17-10-22-63-54(59)60)47(78)71-41(32-75)50(81)70-40(48(79)69-39)31-35-14-6-5-7-15-35/h5-7,14-15,33-34,36-44,75H,8-13,16-32H2,1-4H3,(H2,58,76)(H,65,85)(H,66,82)(H,67,83)(H,68,77)(H,69,79)(H,70,81)(H,71,78)(H,72,80)(H4,59,60,63)(H4,61,62,64)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/s2
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3.70E+4n/an/an/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of human LSD1 assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincubated for 10 mins foll...


Bioorg Med Chem 25: 1227-1234 (2017)


Article DOI: 10.1016/j.bmc.2016.12.033
BindingDB Entry DOI: 10.7270/Q2X92D9V
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50210048
PNG
(CHEMBL3884919)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)OCCSSCCOC(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1/C57H93N17O14S2/c1-33(2)30-39-49(80)72-44(34(3)4)52(83)67-37(18-11-23-64-55(61)62)46(77)68-38(53(84)73-24-12-19-42(73)45(58)76)16-8-9-21-65-56(85)87-26-28-89-90-29-27-88-57(86)74-25-13-20-43(74)51(82)66-36(17-10-22-63-54(59)60)47(78)71-41(32-75)50(81)70-40(48(79)69-39)31-35-14-6-5-7-15-35/h5-7,14-15,33-34,36-44,75H,8-13,16-32H2,1-4H3,(H2,58,76)(H,65,85)(H,66,82)(H,67,83)(H,68,77)(H,69,79)(H,70,81)(H,71,78)(H,72,80)(H4,59,60,63)(H4,61,62,64)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/s2
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4.40E+4n/an/an/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of human LSD1 assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincubated for 10 mins foll...


Bioorg Med Chem 25: 1227-1234 (2017)


Article DOI: 10.1016/j.bmc.2016.12.033
BindingDB Entry DOI: 10.7270/Q2X92D9V
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50240125
PNG
(CHEMBL4081282)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CO)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1/C89H162N34O27S/c1-44(2)39-59(70(95)134)118-77(141)56(26-28-62(93)129)114-73(137)52(20-10-13-32-91)112-75(139)55(24-17-36-104-89(100)101)116-82(146)61-25-18-37-123(61)86(150)46(4)108-72(136)50(19-9-12-31-90)109-65(132)41-105-64(131)40-106-83(147)67(47(5)126)120-81(145)60(42-124)119-76(140)53(21-11-14-33-92)113-74(138)54(23-16-35-103-88(98)99)111-71(135)45(3)107-84(148)68(48(6)127)121-80(144)57(27-29-63(94)130)115-78(142)58(30-38-151-8)117-85(149)69(49(7)128)122-79(143)51(110-66(133)43-125)22-15-34-102-87(96)97/h44-61,67-69,124-128H,9-43,90-92H2,1-8H3,(H2,93,129)(H2,94,130)(H2,95,134)(H,105,131)(H,106,147)(H,107,148)(H,108,136)(H,109,132)(H,110,133)(H,111,135)(H,112,139)(H,113,138)(H,114,137)(H,115,142)(H,116,146)(H,117,149)(H,118,141)(H,119,140)(H,120,145)(H,121,144)(H,122,143)(H4,96,97,102)(H4,98,99,103)(H4,100,101,104)/t45-,46-,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,67-,68-,69-/s2
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1.70E+5n/an/an/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of human LSD1 (172 to 833 residues) assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincu...


Bioorg Med Chem 25: 2617-2624 (2017)


Article DOI: 10.1016/j.bmc.2017.03.016
BindingDB Entry DOI: 10.7270/Q2KH0QG1
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50210049
PNG
(CHEMBL3885101)
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]1CCCN1C(=O)CO)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)N[C@@H](CCCCNC(=O)CO)C(N)=O
Show InChI InChI=1/C61H103N19O15/c1-35(2)30-42(75-53(89)43(31-37-16-6-5-7-17-37)76-55(91)44(32-81)77-52(88)39(20-12-26-69-60(64)65)72-56(92)45-22-14-28-79(45)48(85)34-83)54(90)78-49(36(3)4)58(94)73-40(21-13-27-70-61(66)67)51(87)74-41(19-8-10-24-62)59(95)80-29-15-23-46(80)57(93)71-38(50(63)86)18-9-11-25-68-47(84)33-82/h5-7,16-17,35-36,38-46,49,81-83H,8-15,18-34,62H2,1-4H3,(H2,63,86)(H,68,84)(H,71,93)(H,72,92)(H,73,94)(H,74,87)(H,75,89)(H,76,91)(H,77,88)(H,78,90)(H4,64,65,69)(H4,66,67,70)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,49-/s2
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1.90E+5n/an/an/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of human LSD1 assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincubated for 10 mins foll...


Bioorg Med Chem 25: 1227-1234 (2017)


Article DOI: 10.1016/j.bmc.2016.12.033
BindingDB Entry DOI: 10.7270/Q2X92D9V
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50210050
PNG
(CHEMBL3884529)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)OCCCCCCOC(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1/C59H97N17O14/c1-35(2)32-41-51(82)74-46(36(3)4)54(85)69-39(22-15-27-66-57(63)64)48(79)70-40(55(86)75-28-16-23-44(75)47(60)78)20-10-11-25-67-58(87)89-30-12-5-6-13-31-90-59(88)76-29-17-24-45(76)53(84)68-38(21-14-26-65-56(61)62)49(80)73-43(34-77)52(83)72-42(50(81)71-41)33-37-18-8-7-9-19-37/h7-9,18-19,35-36,38-46,77H,5-6,10-17,20-34H2,1-4H3,(H2,60,78)(H,67,87)(H,68,84)(H,69,85)(H,70,79)(H,71,81)(H,72,83)(H,73,80)(H,74,82)(H4,61,62,65)(H4,63,64,66)/t38-,39-,40-,41-,42-,43-,44-,45-,46-/s2
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>3.00E+5n/an/an/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of human LSD1 assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincubated for 10 mins foll...


Bioorg Med Chem 25: 1227-1234 (2017)


Article DOI: 10.1016/j.bmc.2016.12.033
BindingDB Entry DOI: 10.7270/Q2X92D9V
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50210050
PNG
(CHEMBL3884529)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)OCCCCCCOC(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1/C59H97N17O14/c1-35(2)32-41-51(82)74-46(36(3)4)54(85)69-39(22-15-27-66-57(63)64)48(79)70-40(55(86)75-28-16-23-44(75)47(60)78)20-10-11-25-67-58(87)89-30-12-5-6-13-31-90-59(88)76-29-17-24-45(76)53(84)68-38(21-14-26-65-56(61)62)49(80)73-43(34-77)52(83)72-42(50(81)71-41)33-37-18-8-7-9-19-37/h7-9,18-19,35-36,38-46,77H,5-6,10-17,20-34H2,1-4H3,(H2,60,78)(H,67,87)(H,68,84)(H,69,85)(H,70,79)(H,71,81)(H,72,83)(H,73,80)(H,74,82)(H4,61,62,65)(H4,63,64,66)/t38-,39-,40-,41-,42-,43-,44-,45-,46-/s2
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>3.00E+5n/an/an/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of human LSD1 assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincubated for 10 mins foll...


Bioorg Med Chem 25: 1227-1234 (2017)


Article DOI: 10.1016/j.bmc.2016.12.033
BindingDB Entry DOI: 10.7270/Q2X92D9V
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50240117
PNG
(CHEMBL4069633)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CO)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCNC(=O)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1/C94H169N35O30S/c1-46(2)40-62(74(99)142)124-82(150)59(27-29-65(97)136)120-78(146)55(22-12-15-34-106-69(140)44-131)119-80(148)57(24-17-36-108-93(102)103)122-87(155)64-26-19-38-129(64)91(159)49(5)114-77(145)53(20-10-13-32-95)115-68(139)42-110-67(138)41-111-88(156)71(50(6)133)126-86(154)63(43-130)125-81(149)54(21-11-14-33-96)118-79(147)56(23-16-35-107-92(100)101)116-76(144)48(4)113-89(157)72(51(7)134)127-85(153)60(28-30-66(98)137)121-83(151)61(31-39-160-9)123-90(158)73(52(8)135)128-84(152)58(25-18-37-109-94(104)105)117-75(143)47(3)112-70(141)45-132/h46-64,71-73,130-135H,10-45,95-96H2,1-9H3,(H2,97,136)(H2,98,137)(H2,99,142)(H,106,140)(H,110,138)(H,111,156)(H,112,141)(H,113,157)(H,114,145)(H,115,139)(H,116,144)(H,117,143)(H,118,147)(H,119,148)(H,120,146)(H,121,151)(H,122,155)(H,123,158)(H,124,150)(H,125,149)(H,126,154)(H,127,153)(H,128,152)(H4,100,101,107)(H4,102,103,108)(H4,104,105,109)/t47-,48-,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,71-,72-,73-/s2
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>5.00E+5n/an/an/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of human LSD1 (172 to 833 residues) assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincu...


Bioorg Med Chem 25: 2617-2624 (2017)


Article DOI: 10.1016/j.bmc.2017.03.016
BindingDB Entry DOI: 10.7270/Q2KH0QG1
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50240119
PNG
(CHEMBL4104579)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CO)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1/C92H167N35O28S/c1-45(2)40-61(72(98)138)122-80(146)58(27-29-64(96)133)118-76(142)53(21-11-14-33-94)116-78(144)56(24-17-36-106-91(101)102)120-85(151)63-26-19-38-127(63)89(155)48(5)112-75(141)52(20-10-13-32-93)113-67(136)42-108-66(135)41-109-86(152)69(49(6)130)124-84(150)62(43-128)123-79(145)54(22-12-15-34-95)117-77(143)55(23-16-35-105-90(99)100)114-74(140)47(4)111-87(153)70(50(7)131)125-83(149)59(28-30-65(97)134)119-81(147)60(31-39-156-9)121-88(154)71(51(8)132)126-82(148)57(25-18-37-107-92(103)104)115-73(139)46(3)110-68(137)44-129/h45-63,69-71,128-132H,10-44,93-95H2,1-9H3,(H2,96,133)(H2,97,134)(H2,98,138)(H,108,135)(H,109,152)(H,110,137)(H,111,153)(H,112,141)(H,113,136)(H,114,140)(H,115,139)(H,116,144)(H,117,143)(H,118,142)(H,119,147)(H,120,151)(H,121,154)(H,122,146)(H,123,145)(H,124,150)(H,125,149)(H,126,148)(H4,99,100,105)(H4,101,102,106)(H4,103,104,107)/t46-,47-,48-,49+,50+,51+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,69-,70-,71-/s2
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>5.00E+5n/an/an/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of human LSD1 (172 to 833 residues) assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincu...


Bioorg Med Chem 25: 2617-2624 (2017)


Article DOI: 10.1016/j.bmc.2017.03.016
BindingDB Entry DOI: 10.7270/Q2KH0QG1
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50240120
PNG
(CHEMBL4099300)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1/C87H160N34O25S/c1-43(2)39-58(68(94)130)116-76(138)55(26-28-61(92)126)112-72(134)51(21-10-13-32-89)110-74(136)54(24-17-36-103-87(99)100)114-80(142)60-25-18-37-121(60)84(146)45(4)107-71(133)50(20-9-12-31-88)108-64(129)41-104-63(128)40-105-81(143)65(46(5)123)119-79(141)59(42-122)117-75(137)52(22-11-14-33-90)111-73(135)53(23-16-35-102-86(97)98)109-69(131)44(3)106-82(144)66(47(6)124)120-78(140)56(27-29-62(93)127)113-77(139)57(30-38-147-8)115-83(145)67(48(7)125)118-70(132)49(91)19-15-34-101-85(95)96/h43-60,65-67,122-125H,9-42,88-91H2,1-8H3,(H2,92,126)(H2,93,127)(H2,94,130)(H,104,128)(H,105,143)(H,106,144)(H,107,133)(H,108,129)(H,109,131)(H,110,136)(H,111,135)(H,112,134)(H,113,139)(H,114,142)(H,115,145)(H,116,138)(H,117,137)(H,118,132)(H,119,141)(H,120,140)(H4,95,96,101)(H4,97,98,102)(H4,99,100,103)/t44-,45-,46+,47+,48+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-/s2
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>5.00E+5n/an/an/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of human LSD1 (172 to 833 residues) assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincu...


Bioorg Med Chem 25: 2617-2624 (2017)


Article DOI: 10.1016/j.bmc.2017.03.016
BindingDB Entry DOI: 10.7270/Q2KH0QG1
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50240116
PNG
(CHEMBL4081041)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CO)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1/C94H169N35O30S/c1-46(2)40-62(74(99)142)124-82(150)59(27-29-65(97)136)120-78(146)54(20-10-13-32-95)118-80(148)57(24-17-36-108-93(102)103)122-87(155)64-26-19-38-129(64)91(159)49(5)114-77(145)53(22-12-15-34-106-69(140)44-131)115-68(139)42-110-67(138)41-111-88(156)71(50(6)133)126-86(154)63(43-130)125-81(149)55(21-11-14-33-96)119-79(147)56(23-16-35-107-92(100)101)116-76(144)48(4)113-89(157)72(51(7)134)127-85(153)60(28-30-66(98)137)121-83(151)61(31-39-160-9)123-90(158)73(52(8)135)128-84(152)58(25-18-37-109-94(104)105)117-75(143)47(3)112-70(141)45-132/h46-64,71-73,130-135H,10-45,95-96H2,1-9H3,(H2,97,136)(H2,98,137)(H2,99,142)(H,106,140)(H,110,138)(H,111,156)(H,112,141)(H,113,157)(H,114,145)(H,115,139)(H,116,144)(H,117,143)(H,118,148)(H,119,147)(H,120,146)(H,121,151)(H,122,155)(H,123,158)(H,124,150)(H,125,149)(H,126,154)(H,127,153)(H,128,152)(H4,100,101,107)(H4,102,103,108)(H4,104,105,109)/t47-,48-,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,71-,72-,73-/s2
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>5.00E+5n/an/an/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibition of human LSD1 (172 to 833 residues) assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincu...


Bioorg Med Chem 25: 2617-2624 (2017)


Article DOI: 10.1016/j.bmc.2017.03.016
BindingDB Entry DOI: 10.7270/Q2KH0QG1
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50138983
PNG
((S)-2-Amino-5-(2-methyl-isothioureido)-pentanoic a...)
Show SMILES CSC(N)=NCCC[C@H](N)C(O)=O
Show InChI InChI=1/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/t5-/s2
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n/an/a 60n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human neuronal nitric oxide synthase expressed in Sf-9 cells


Bioorg Med Chem Lett 15: 2881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.078
BindingDB Entry DOI: 10.7270/Q2PK0FP1
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50138983
PNG
((S)-2-Amino-5-(2-methyl-isothioureido)-pentanoic a...)
Show SMILES CSC(N)=NCCC[C@H](N)C(O)=O
Show InChI InChI=1/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/t5-/s2
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n/an/a 300n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human inducible nitric oxide synthase expressed in Sf-9 cells


Bioorg Med Chem Lett 15: 2881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.078
BindingDB Entry DOI: 10.7270/Q2PK0FP1
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50138983
PNG
((S)-2-Amino-5-(2-methyl-isothioureido)-pentanoic a...)
Show SMILES CSC(N)=NCCC[C@H](N)C(O)=O
Show InChI InChI=1/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/t5-/s2
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n/an/a 400n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human endothelial nitric oxide synthase expressed in Sf-9 cells


Bioorg Med Chem Lett 15: 2881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.078
BindingDB Entry DOI: 10.7270/Q2PK0FP1
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=1/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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n/an/a 990n/an/an/an/an/an/a



RIKEN Systems and Structural Biology Center



Assay Description
The kinetic inhibition parameters of LSD1 demethylase inhibition were obtained using the peroxidase-coupled reaction method.


Biochemistry 49: 6494-503 (2010)


Article DOI: 10.1021/bi100299r
BindingDB Entry DOI: 10.7270/Q2PK0DSZ
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346868
PNG
(CHEMBL1797645 | S2111)
Show SMILES CCc1cccc(COc2c(F)cc(F)cc2C2CC2N)c1
Show InChI InChI=1/C18H19F2NO/c1-2-11-4-3-5-12(6-11)10-22-18-15(14-9-17(14)21)7-13(19)8-16(18)20/h3-8,14,17H,2,9-10,21H2,1H3
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n/an/a 1.90E+3n/an/an/an/an/an/a



RIKEN Systems and Structural Biology Center



Assay Description
The kinetic inhibition parameters of LSD1 demethylase inhibition were obtained using the peroxidase-coupled reaction method.


Biochemistry 49: 6494-503 (2010)


Article DOI: 10.1021/bi100299r
BindingDB Entry DOI: 10.7270/Q2PK0DSZ
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50167729
PNG
((S)-2-(S)-Amino-3-methyl-5-(2-methyl-isothioureido...)
Show SMILES CSC(=N)NCC[C@H](C)[C@H](N)C(=O)OC(C)(C)C
Show InChI InChI=1S/C12H25N3O2S/c1-8(6-7-15-11(14)18-5)9(13)10(16)17-12(2,3)4/h8-9H,6-7,13H2,1-5H3,(H2,14,15)/t8-,9-/m0/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human neuronal nitric oxide synthase expressed in Sf-9 cells


Bioorg Med Chem Lett 15: 2881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.078
BindingDB Entry DOI: 10.7270/Q2PK0FP1
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50167728
PNG
(2-[(S)-2-Amino-5-(2-methyl-isothioureido)-pentanoy...)
Show SMILES CSC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N4O3S/c1-24-16(18)19-9-5-8-12(17)14(21)20-13(15(22)23)10-11-6-3-2-4-7-11/h2-4,6-7,12-13H,5,8-10,17H2,1H3,(H2,18,19)(H,20,21)(H,22,23)/t12-,13-/m0/s1
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n/an/a 3.90E+3n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human inducible nitric oxide synthase expressed in Sf-9 cells


Bioorg Med Chem Lett 15: 2881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.078
BindingDB Entry DOI: 10.7270/Q2PK0FP1
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50072297
PNG
((S)-5-Acetimidoylamino-2-amino-pent | (S)-5-Acetim...)
Show SMILES CC(N)=NCCC[C@H](N)C(O)=O
Show InChI InChI=1/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/s2
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n/an/a 4.00E+3n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human inducible nitric oxide synthase expressed in Sf-9 cells


Bioorg Med Chem Lett 15: 2881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.078
BindingDB Entry DOI: 10.7270/Q2PK0FP1
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM92885
PNG
(S2107)
Show SMILES NCc1cccc(COc2c(F)cc(F)cc2C2CC2N)c1
Show InChI InChI=1/C17H18F2N2O/c18-12-5-14(13-7-16(13)21)17(15(19)6-12)22-9-11-3-1-2-10(4-11)8-20/h1-6,13,16H,7-9,20-21H2
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n/an/a 4.10E+3n/an/an/an/an/an/a



RIKEN Systems and Structural Biology Center



Assay Description
The kinetic inhibition parameters of LSD1 demethylase inhibition were obtained using the peroxidase-coupled reaction method.


Biochemistry 49: 6494-503 (2010)


Article DOI: 10.1021/bi100299r
BindingDB Entry DOI: 10.7270/Q2PK0DSZ
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50167729
PNG
((S)-2-(S)-Amino-3-methyl-5-(2-methyl-isothioureido...)
Show SMILES CSC(=N)NCC[C@H](C)[C@H](N)C(=O)OC(C)(C)C
Show InChI InChI=1S/C12H25N3O2S/c1-8(6-7-15-11(14)18-5)9(13)10(16)17-12(2,3)4/h8-9H,6-7,13H2,1-5H3,(H2,14,15)/t8-,9-/m0/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human inducible nitric oxide synthase expressed in Sf-9 cells


Bioorg Med Chem Lett 15: 2881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.078
BindingDB Entry DOI: 10.7270/Q2PK0FP1
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50072297
PNG
((S)-5-Acetimidoylamino-2-amino-pent | (S)-5-Acetim...)
Show SMILES CC(N)=NCCC[C@H](N)C(O)=O
Show InChI InChI=1/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/s2
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n/an/a 6.00E+3n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human endothelial nitric oxide synthase expressed in Sf-9 cells


Bioorg Med Chem Lett 15: 2881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.078
BindingDB Entry DOI: 10.7270/Q2PK0FP1
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=1/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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n/an/a 8.10E+3n/an/an/an/an/an/a



RIKEN Systems and Structural Biology Center



Assay Description
The kinetic inhibition parameters of LSD1 demethylase inhibition were obtained using the peroxidase-coupled reaction method.


Biochemistry 49: 6494-503 (2010)


Article DOI: 10.1021/bi100299r
BindingDB Entry DOI: 10.7270/Q2PK0DSZ
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=1/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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n/an/a 8.90E+3n/an/an/an/an/an/a



RIKEN Systems and Structural Biology Center



Assay Description
The kinetic inhibition parameters of LSD1 demethylase inhibition were obtained using the peroxidase-coupled reaction method.


Biochemistry 49: 6494-503 (2010)


Article DOI: 10.1021/bi100299r
BindingDB Entry DOI: 10.7270/Q2PK0DSZ
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50072297
PNG
((S)-5-Acetimidoylamino-2-amino-pent | (S)-5-Acetim...)
Show SMILES CC(N)=NCCC[C@H](N)C(O)=O
Show InChI InChI=1/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/s2
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n/an/a 9.00E+3n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human neuronal nitric oxide synthase expressed in Sf-9 cells


Bioorg Med Chem Lett 15: 2881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.078
BindingDB Entry DOI: 10.7270/Q2PK0FP1
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM50167729
PNG
((S)-2-(S)-Amino-3-methyl-5-(2-methyl-isothioureido...)
Show SMILES CSC(=N)NCC[C@H](C)[C@H](N)C(=O)OC(C)(C)C
Show InChI InChI=1S/C12H25N3O2S/c1-8(6-7-15-11(14)18-5)9(13)10(16)17-12(2,3)4/h8-9H,6-7,13H2,1-5H3,(H2,14,15)/t8-,9-/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human endothelial nitric oxide synthase expressed in Sf-9 cells


Bioorg Med Chem Lett 15: 2881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.078
BindingDB Entry DOI: 10.7270/Q2PK0FP1
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346867
PNG
(CHEMBL1797644 | S1402)
Show SMILES CC(C)COc1ccc(Cl)cc1C1CC1N
Show InChI InChI=1/C13H18ClNO/c1-8(2)7-16-13-4-3-9(14)5-11(13)10-6-12(10)15/h3-5,8,10,12H,6-7,15H2,1-2H3
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n/an/a 1.49E+4n/an/an/an/an/an/a



RIKEN Systems and Structural Biology Center



Assay Description
The kinetic inhibition parameters of LSD1 demethylase inhibition were obtained using the peroxidase-coupled reaction method.


Biochemistry 49: 6494-503 (2010)


Article DOI: 10.1021/bi100299r
BindingDB Entry DOI: 10.7270/Q2PK0DSZ
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM92880
PNG
(S1401)
Show SMILES NC1CC1c1cc(Cl)ccc1OCc1ccccc1
Show InChI InChI=1/C16H16ClNO/c17-12-6-7-16(14(8-12)13-9-15(13)18)19-10-11-4-2-1-3-5-11/h1-8,13,15H,9-10,18H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



RIKEN Systems and Structural Biology Center



Assay Description
The kinetic inhibition parameters of LSD1 demethylase inhibition were obtained using the peroxidase-coupled reaction method.


Biochemistry 49: 6494-503 (2010)


Article DOI: 10.1021/bi100299r
BindingDB Entry DOI: 10.7270/Q2PK0DSZ
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM92883
PNG
(S1602)
Show SMILES CC(C)COc1ccc(C2CC2N)c(OCC(C)C)c1
Show InChI InChI=1/C17H27NO2/c1-11(2)9-19-13-5-6-14(15-8-16(15)18)17(7-13)20-10-12(3)4/h5-7,11-12,15-16H,8-10,18H2,1-4H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



RIKEN Systems and Structural Biology Center



Assay Description
The kinetic inhibition parameters of LSD1 demethylase inhibition were obtained using the peroxidase-coupled reaction method.


Biochemistry 49: 6494-503 (2010)


Article DOI: 10.1021/bi100299r
BindingDB Entry DOI: 10.7270/Q2PK0DSZ
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM92884
PNG
(S1603)
Show SMILES NC1CC1c1ccc(OCC2CCCCC2)cc1OCC1CCCCC1
Show InChI InChI=1/C23H35NO2/c24-22-14-21(22)20-12-11-19(25-15-17-7-3-1-4-8-17)13-23(20)26-16-18-9-5-2-6-10-18/h11-13,17-18,21-22H,1-10,14-16,24H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



RIKEN Systems and Structural Biology Center



Assay Description
The kinetic inhibition parameters of LSD1 demethylase inhibition were obtained using the peroxidase-coupled reaction method.


Biochemistry 49: 6494-503 (2010)


Article DOI: 10.1021/bi100299r
BindingDB Entry DOI: 10.7270/Q2PK0DSZ
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM92886
PNG
(S2206)
Show SMILES COc1cccc(COc2c(F)cc(F)cc2C2CC2N)c1
Show InChI InChI=1/C17H17F2NO2/c1-21-12-4-2-3-10(5-12)9-22-17-14(13-8-16(13)20)6-11(18)7-15(17)19/h2-7,13,16H,8-9,20H2,1H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



RIKEN Systems and Structural Biology Center



Assay Description
The kinetic inhibition parameters of LSD1 demethylase inhibition were obtained using the peroxidase-coupled reaction method.


Biochemistry 49: 6494-503 (2010)


Article DOI: 10.1021/bi100299r
BindingDB Entry DOI: 10.7270/Q2PK0DSZ
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM92882
PNG
(S1601)
Show SMILES NC1CC1c1ccc(OCc2ccccc2)cc1OCc1ccccc1
Show InChI InChI=1/C23H23NO2/c24-22-14-21(22)20-12-11-19(25-15-17-7-3-1-4-8-17)13-23(20)26-16-18-9-5-2-6-10-18/h1-13,21-22H,14-16,24H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



RIKEN Systems and Structural Biology Center



Assay Description
The kinetic inhibition parameters of LSD1 demethylase inhibition were obtained using the peroxidase-coupled reaction method.


Biochemistry 49: 6494-503 (2010)


Article DOI: 10.1021/bi100299r
BindingDB Entry DOI: 10.7270/Q2PK0DSZ
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50167728
PNG
(2-[(S)-2-Amino-5-(2-methyl-isothioureido)-pentanoy...)
Show SMILES CSC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N4O3S/c1-24-16(18)19-9-5-8-12(17)14(21)20-13(15(22)23)10-11-6-3-2-4-7-11/h2-4,6-7,12-13H,5,8-10,17H2,1H3,(H2,18,19)(H,20,21)(H,22,23)/t12-,13-/m0/s1
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n/an/a 3.60E+4n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human neuronal nitric oxide synthase expressed in Sf-9 cells


Bioorg Med Chem Lett 15: 2881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.078
BindingDB Entry DOI: 10.7270/Q2PK0FP1
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50167727
PNG
((R)-2-(S)-Amino-3-methyl-5-(2-methyl-isothioureido...)
Show SMILES CSC(=N)NCC[C@@H](C)[C@H](N)C(=O)OC(C)(C)C
Show InChI InChI=1S/C12H25N3O2S/c1-8(6-7-15-11(14)18-5)9(13)10(16)17-12(2,3)4/h8-9H,6-7,13H2,1-5H3,(H2,14,15)/t8-,9+/m1/s1
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n/an/a 3.80E+4n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human neuronal nitric oxide synthase expressed in Sf-9 cells


Bioorg Med Chem Lett 15: 2881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.078
BindingDB Entry DOI: 10.7270/Q2PK0FP1
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM92879
PNG
(S1310)
Show SMILES NC1CC1c1cc(F)ccc1-c1ccccc1
Show InChI InChI=1/C15H14FN/c16-11-6-7-12(10-4-2-1-3-5-10)13(8-11)14-9-15(14)17/h1-8,14-15H,9,17H2
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n/an/a>5.00E+4n/an/an/an/an/an/a



RIKEN Systems and Structural Biology Center



Assay Description
The kinetic inhibition parameters of LSD1 demethylase inhibition were obtained using the peroxidase-coupled reaction method.


Biochemistry 49: 6494-503 (2010)


Article DOI: 10.1021/bi100299r
BindingDB Entry DOI: 10.7270/Q2PK0DSZ
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM92881
PNG
(S1502)
Show SMILES CC(C)COc1c(Cl)cc(Cl)cc1C1CC1N
Show InChI InChI=1/C13H17Cl2NO/c1-7(2)6-17-13-10(9-5-12(9)16)3-8(14)4-11(13)15/h3-4,7,9,12H,5-6,16H2,1-2H3
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RIKEN Systems and Structural Biology Center



Assay Description
The kinetic inhibition parameters of LSD1 demethylase inhibition were obtained using the peroxidase-coupled reaction method.


Biochemistry 49: 6494-503 (2010)


Article DOI: 10.1021/bi100299r
BindingDB Entry DOI: 10.7270/Q2PK0DSZ
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50167727
PNG
((R)-2-(S)-Amino-3-methyl-5-(2-methyl-isothioureido...)
Show SMILES CSC(=N)NCC[C@@H](C)[C@H](N)C(=O)OC(C)(C)C
Show InChI InChI=1S/C12H25N3O2S/c1-8(6-7-15-11(14)18-5)9(13)10(16)17-12(2,3)4/h8-9H,6-7,13H2,1-5H3,(H2,14,15)/t8-,9+/m1/s1
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n/an/a 1.10E+5n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human inducible nitric oxide synthase expressed in Sf-9 cells


Bioorg Med Chem Lett 15: 2881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.078
BindingDB Entry DOI: 10.7270/Q2PK0FP1
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50113851
PNG
((+/-)-Tranylcypromine | 2-PCPA | 2-Phenyl-cyclopro...)
Show SMILES NC1CC1c1ccccc1
Show InChI InChI=1/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 1.84E+5n/an/an/an/an/an/a



RIKEN Systems and Structural Biology Center



Assay Description
The kinetic inhibition parameters of LSD1 demethylase inhibition were obtained using the peroxidase-coupled reaction method.


Biochemistry 49: 6494-503 (2010)


Article DOI: 10.1021/bi100299r
BindingDB Entry DOI: 10.7270/Q2PK0DSZ
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50167730
PNG
((S)-2-(S)-Amino-3-[2-(2-methyl-isothioureido)-ethy...)
Show SMILES CCC[C@@H](CCNC(=N)SC)[C@H](N)C(=O)OC(C)(C)C
Show InChI InChI=1S/C14H29N3O2S/c1-6-7-10(8-9-17-13(16)20-5)11(15)12(18)19-14(2,3)4/h10-11H,6-9,15H2,1-5H3,(H2,16,17)/t10-,11-/m0/s1
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n/an/a 3.70E+5n/an/an/an/an/an/a



Nagoya City University

Curated by ChEMBL


Assay Description
Inhibitory concentration against human inducible nitric oxide synthase expressed in Sf-9 cells


Bioorg Med Chem Lett 15: 2881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.078
BindingDB Entry DOI: 10.7270/Q2PK0FP1
More data for this
Ligand-Target Pair
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