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Compile Data Set for Download or QSAR

Found 141 hits with Last Name = 'higuchi' and Initial = 't'   
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))
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
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))
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))
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
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM20880
PNG
((2S,3R,4R,5S,6R)-2-{4-chloro-3-[(4-ethoxyphenyl)me...)
Show SMILES CCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Show InChI InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay


Bioorg Med Chem 20: 4117-27 (2012)


Article DOI: 10.1016/j.bmc.2012.04.053
BindingDB Entry DOI: 10.7270/Q26111CJ
More data for this
Ligand-Target Pair
Low affinity sodium-glucose cotransporter


(Homo sapiens (Human))
BDBM20878
PNG
((2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{2-[(4-methox...)
Show SMILES COc1ccc(Cc2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Show InChI InChI=1S/C20H24O7/c1-25-14-8-6-12(7-9-14)10-13-4-2-3-5-15(13)26-20-19(24)18(23)17(22)16(11-21)27-20/h2-9,16-24H,10-11H2,1H3/t16-,17-,18+,19-,20-/m1/s1
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n/an/a 4.80n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins


Bioorg Med Chem 19: 5334-41 (2011)


Article DOI: 10.1016/j.bmc.2011.08.005
BindingDB Entry DOI: 10.7270/Q2F1903R
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM20878
PNG
((2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{2-[(4-methox...)
Show SMILES COc1ccc(Cc2ccccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Show InChI InChI=1S/C20H24O7/c1-25-14-8-6-12(7-9-14)10-13-4-2-3-5-15(13)26-20-19(24)18(23)17(22)16(11-21)27-20/h2-9,16-24H,10-11H2,1H3/t16-,17-,18+,19-,20-/m1/s1
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n/an/a 4.80n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay


Bioorg Med Chem 20: 4117-27 (2012)


Article DOI: 10.1016/j.bmc.2012.04.053
BindingDB Entry DOI: 10.7270/Q26111CJ
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM50386885
PNG
(CANAGLIFLOZIN | CANAGLIFLOZIN HYDRATE)
Show SMILES Cc1ccc(cc1Cc1ccc(s1)-c1ccc(F)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/s2
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n/an/a 6.70n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay


Bioorg Med Chem 20: 4117-27 (2012)


Article DOI: 10.1016/j.bmc.2012.04.053
BindingDB Entry DOI: 10.7270/Q26111CJ
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM50386886
PNG
(CHEMBL2048488)
Show SMILES CCc1ccc(Cc2cc(ccc2OC)[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Show InChI InChI=1/C23H30O5/c1-3-14-4-6-15(7-5-14)10-17-11-16(8-9-20(17)28-2)19-12-18(13-24)21(25)23(27)22(19)26/h4-9,11,18-19,21-27H,3,10,12-13H2,1-2H3/t18-,19+,21-,22+,23+/s2
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n/an/a 8.30n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay


Bioorg Med Chem 20: 4117-27 (2012)


Article DOI: 10.1016/j.bmc.2012.04.053
BindingDB Entry DOI: 10.7270/Q26111CJ
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM50386883
PNG
(CHEMBL2048496)
Show SMILES CCc1ccc(Cc2cc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2OC)cc1
Show InChI InChI=1/C24H32O6/c1-4-14-5-7-15(8-6-14)9-16-10-18(21(30-3)12-20(16)29-2)19-11-17(13-25)22(26)24(28)23(19)27/h5-8,10,12,17,19,22-28H,4,9,11,13H2,1-3H3/t17-,19+,22-,23+,24+/s2
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n/an/a 8.5n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay


Bioorg Med Chem 20: 4117-27 (2012)


Article DOI: 10.1016/j.bmc.2012.04.053
BindingDB Entry DOI: 10.7270/Q26111CJ
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM50386889
PNG
(CHEMBL2048493)
Show SMILES CCOc1ccc(Cc2ccc(CC)cc2)cc1[C@]1(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1/C24H32O6/c1-3-15-5-7-16(8-6-15)11-17-9-10-20(30-4-2)19(12-17)24(29)13-18(14-25)21(26)22(27)23(24)28/h5-10,12,18,21-23,25-29H,3-4,11,13-14H2,1-2H3/t18-,21-,22+,23-,24-/s2
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n/an/a 9.90n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay


Bioorg Med Chem 20: 4117-27 (2012)


Article DOI: 10.1016/j.bmc.2012.04.053
BindingDB Entry DOI: 10.7270/Q26111CJ
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM50386884
PNG
(CHEMBL2048497)
Show SMILES CCc1ccc(Cc2cc(c(OC)cc2OC)[C@]2(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Show InChI InChI=1/C24H32O7/c1-4-14-5-7-15(8-6-14)9-16-10-18(20(31-3)11-19(16)30-2)24(29)12-17(13-25)21(26)22(27)23(24)28/h5-8,10-11,17,21-23,25-29H,4,9,12-13H2,1-3H3/t17-,21-,22+,23-,24-/s2
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n/an/a 10n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay


Bioorg Med Chem 20: 4117-27 (2012)


Article DOI: 10.1016/j.bmc.2012.04.053
BindingDB Entry DOI: 10.7270/Q26111CJ
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM50386880
PNG
(CHEMBL2048487)
Show SMILES OC[C@H]1C[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cccc(Cc2ccc(cc2)C2CC2)c1
Show InChI InChI=1/C23H28O4/c24-13-19-12-20(22(26)23(27)21(19)25)18-3-1-2-15(11-18)10-14-4-6-16(7-5-14)17-8-9-17/h1-7,11,17,19-27H,8-10,12-13H2/t19-,20+,21-,22+,23+/s2
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n/an/a 11n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay


Bioorg Med Chem 20: 4117-27 (2012)


Article DOI: 10.1016/j.bmc.2012.04.053
BindingDB Entry DOI: 10.7270/Q26111CJ
More data for this
Ligand-Target Pair
Low affinity sodium-glucose cotransporter


(Homo sapiens (Human))
BDBM50351435
PNG
(CHEMBL1819489)
Show SMILES OC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(cc2)C2CC2)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1/C23H28O5/c24-13-18-12-20(22(26)23(27)21(18)25)28-19-4-2-1-3-17(19)11-14-5-7-15(8-6-14)16-9-10-16/h1-8,16,18,20-27H,9-13H2/t18-,20-,21-,22+,23+/s2
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Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins


Bioorg Med Chem 19: 5334-41 (2011)


Article DOI: 10.1016/j.bmc.2011.08.005
BindingDB Entry DOI: 10.7270/Q2F1903R
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM50386881
PNG
(CHEMBL2048490)
Show SMILES CCc1ccc(Cc2ccc(OC)c(c2)[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Show InChI InChI=1/C23H30O5/c1-3-14-4-6-15(7-5-14)10-16-8-9-20(28-2)18(11-16)19-12-17(13-24)21(25)23(27)22(19)26/h4-9,11,17,19,21-27H,3,10,12-13H2,1-2H3/t17-,19+,21-,22+,23+/s2
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n/an/a 12n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay


Bioorg Med Chem 20: 4117-27 (2012)


Article DOI: 10.1016/j.bmc.2012.04.053
BindingDB Entry DOI: 10.7270/Q26111CJ
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM50386888
PNG
(CHEMBL2048491)
Show SMILES CCc1ccc(Cc2ccc(OC)c(c2)[C@]2(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Show InChI InChI=1/C23H30O6/c1-3-14-4-6-15(7-5-14)10-16-8-9-19(29-2)18(11-16)23(28)12-17(13-24)20(25)21(26)22(23)27/h4-9,11,17,20-22,24-28H,3,10,12-13H2,1-2H3/t17-,20-,21+,22-,23-/s2
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n/an/a 14n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay


Bioorg Med Chem 20: 4117-27 (2012)


Article DOI: 10.1016/j.bmc.2012.04.053
BindingDB Entry DOI: 10.7270/Q26111CJ
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM20875
PNG
(1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihyd...)
Show SMILES OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay


Bioorg Med Chem 20: 4117-27 (2012)


Article DOI: 10.1016/j.bmc.2012.04.053
BindingDB Entry DOI: 10.7270/Q26111CJ
More data for this
Ligand-Target Pair
Low affinity sodium-glucose cotransporter


(Homo sapiens (Human))
BDBM20875
PNG
(1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihyd...)
Show SMILES OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins


Bioorg Med Chem 19: 5334-41 (2011)


Article DOI: 10.1016/j.bmc.2011.08.005
BindingDB Entry DOI: 10.7270/Q2F1903R
More data for this
Ligand-Target Pair
Low affinity sodium-glucose cotransporter


(Homo sapiens (Human))
BDBM50351439
PNG
(CHEMBL1819492)
Show SMILES CSc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Show InChI InChI=1/C21H26O5S/c1-27-16-8-6-13(7-9-16)10-14-4-2-3-5-17(14)26-18-11-15(12-22)19(23)21(25)20(18)24/h2-9,15,18-25H,10-12H2,1H3/t15-,18-,19-,20+,21+/s2
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n/an/a 19n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins


Bioorg Med Chem 19: 5334-41 (2011)


Article DOI: 10.1016/j.bmc.2011.08.005
BindingDB Entry DOI: 10.7270/Q2F1903R
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM50386882
PNG
(CHEMBL2048492)
Show SMILES CCOc1ccc(Cc2ccc(CC)cc2)cc1[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1/C24H32O5/c1-3-15-5-7-16(8-6-15)11-17-9-10-21(29-4-2)19(12-17)20-13-18(14-25)22(26)24(28)23(20)27/h5-10,12,18,20,22-28H,3-4,11,13-14H2,1-2H3/t18-,20+,22-,23+,24+/s2
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n/an/a 19n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay


Bioorg Med Chem 20: 4117-27 (2012)


Article DOI: 10.1016/j.bmc.2012.04.053
BindingDB Entry DOI: 10.7270/Q26111CJ
More data for this
Ligand-Target Pair
Low affinity sodium-glucose cotransporter


(Homo sapiens (Human))
BDBM50351432
PNG
(CHEMBL1819486)
Show SMILES CCc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Show InChI InChI=1/C22H28O5/c1-2-14-7-9-15(10-8-14)11-16-5-3-4-6-18(16)27-19-12-17(13-23)20(24)22(26)21(19)25/h3-10,17,19-26H,2,11-13H2,1H3/t17-,19-,20-,21+,22+/s2
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n/an/a 28n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins


Bioorg Med Chem 19: 5334-41 (2011)


Article DOI: 10.1016/j.bmc.2011.08.005
BindingDB Entry DOI: 10.7270/Q2F1903R
More data for this
Ligand-Target Pair
Low affinity sodium-glucose cotransporter


(Homo sapiens (Human))
BDBM50351436
PNG
(CHEMBL1819490)
Show SMILES OC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(C=C)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1/C22H26O5/c1-2-14-7-9-15(10-8-14)11-16-5-3-4-6-18(16)27-19-12-17(13-23)20(24)22(26)21(19)25/h2-10,17,19-26H,1,11-13H2/t17-,19-,20-,21+,22+/s2
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n/an/a 29n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins


Bioorg Med Chem 19: 5334-41 (2011)


Article DOI: 10.1016/j.bmc.2011.08.005
BindingDB Entry DOI: 10.7270/Q2F1903R
More data for this
Ligand-Target Pair
Low affinity sodium-glucose cotransporter


(Homo sapiens (Human))
BDBM50351437
PNG
(CHEMBL1819491)
Show SMILES COc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Show InChI InChI=1/C21H26O6/c1-26-16-8-6-13(7-9-16)10-14-4-2-3-5-17(14)27-18-11-15(12-22)19(23)21(25)20(18)24/h2-9,15,18-25H,10-12H2,1H3/t15-,18-,19-,20+,21+/s2
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n/an/a 42n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins


Bioorg Med Chem 19: 5334-41 (2011)


Article DOI: 10.1016/j.bmc.2011.08.005
BindingDB Entry DOI: 10.7270/Q2F1903R
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM50386879
PNG
(CHEMBL2048486)
Show SMILES CCc1ccc(Cc2cccc(c2)[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Show InChI InChI=1/C22H28O4/c1-2-14-6-8-15(9-7-14)10-16-4-3-5-17(11-16)19-12-18(13-23)20(24)22(26)21(19)25/h3-9,11,18-26H,2,10,12-13H2,1H3/t18-,19+,20-,21+,22+/s2
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n/an/a 49n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay


Bioorg Med Chem 20: 4117-27 (2012)


Article DOI: 10.1016/j.bmc.2012.04.053
BindingDB Entry DOI: 10.7270/Q26111CJ
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM50386890
PNG
(CHEMBL2048494)
Show SMILES CCc1ccc(Cc2ccc(C)c(c2)[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Show InChI InChI=1/C23H30O4/c1-3-15-6-8-16(9-7-15)10-17-5-4-14(2)19(11-17)20-12-18(13-24)21(25)23(27)22(20)26/h4-9,11,18,20-27H,3,10,12-13H2,1-2H3/t18-,20+,21-,22+,23+/s2
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n/an/a 52n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay


Bioorg Med Chem 20: 4117-27 (2012)


Article DOI: 10.1016/j.bmc.2012.04.053
BindingDB Entry DOI: 10.7270/Q26111CJ
More data for this
Ligand-Target Pair
Low affinity sodium-glucose cotransporter


(Homo sapiens (Human))
BDBM50351431
PNG
(CHEMBL1819485)
Show SMILES Cc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Show InChI InChI=1/C21H26O5/c1-13-6-8-14(9-7-13)10-15-4-2-3-5-17(15)26-18-11-16(12-22)19(23)21(25)20(18)24/h2-9,16,18-25H,10-12H2,1H3/t16-,18-,19-,20+,21+/s2
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n/an/a 59n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins


Bioorg Med Chem 19: 5334-41 (2011)


Article DOI: 10.1016/j.bmc.2011.08.005
BindingDB Entry DOI: 10.7270/Q2F1903R
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
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM50386878
PNG
(CHEMBL2048485)
Show SMILES COc1ccc(Cc2cccc(c2)[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Show InChI InChI=1/C21H26O5/c1-26-17-7-5-13(6-8-17)9-14-3-2-4-15(10-14)18-11-16(12-22)19(23)21(25)20(18)24/h2-8,10,16,18-25H,9,11-12H2,1H3/t16-,18+,19-,20+,21+/s2
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n/an/a 73n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay


Bioorg Med Chem 20: 4117-27 (2012)


Article DOI: 10.1016/j.bmc.2012.04.053
BindingDB Entry DOI: 10.7270/Q26111CJ
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM50386887
PNG
(CHEMBL2048489)
Show SMILES CCc1ccc(Cc2cc(ccc2OC)[C@]2(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Show InChI InChI=1/C23H30O6/c1-3-14-4-6-15(7-5-14)10-16-11-18(8-9-19(16)29-2)23(28)12-17(13-24)20(25)21(26)22(23)27/h4-9,11,17,20-22,24-28H,3,10,12-13H2,1-2H3/t17-,20-,21+,22-,23-/s2
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n/an/a 100n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay


Bioorg Med Chem 20: 4117-27 (2012)


Article DOI: 10.1016/j.bmc.2012.04.053
BindingDB Entry DOI: 10.7270/Q26111CJ
More data for this
Ligand-Target Pair
Low affinity sodium-glucose cotransporter


(Homo sapiens (Human))
BDBM50351438
PNG
(CHEMBL1817688)
Show SMILES CCOc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Show InChI InChI=1/C22H28O6/c1-2-27-17-9-7-14(8-10-17)11-15-5-3-4-6-18(15)28-19-12-16(13-23)20(24)22(26)21(19)25/h3-10,16,19-26H,2,11-13H2,1H3/t16-,19-,20-,21+,22+/s2
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n/an/a 110n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins


Bioorg Med Chem 19: 5334-41 (2011)


Article DOI: 10.1016/j.bmc.2011.08.005
BindingDB Entry DOI: 10.7270/Q2F1903R
More data for this
Ligand-Target Pair
Low affinity sodium-glucose cotransporter


(Homo sapiens (Human))
BDBM50351443
PNG
(CHEMBL1819496)
Show SMILES OC[C@H]1C[C@@H](Oc2ccccc2Cc2ccc(cc2)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1/C21H23F3O5/c22-21(23,24)15-7-5-12(6-8-15)9-13-3-1-2-4-16(13)29-17-10-14(11-25)18(26)20(28)19(17)27/h1-8,14,17-20,25-28H,9-11H2/t14-,17-,18-,19+,20+/s2
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n/an/a 120n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins


Bioorg Med Chem 19: 5334-41 (2011)


Article DOI: 10.1016/j.bmc.2011.08.005
BindingDB Entry DOI: 10.7270/Q2F1903R
More data for this
Ligand-Target Pair
Low affinity sodium-glucose cotransporter


(Homo sapiens (Human))
BDBM50351433
PNG
(CHEMBL1819487)
Show SMILES CCCc1ccc(Cc2ccccc2O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Show InChI InChI=1/C23H30O5/c1-2-5-15-8-10-16(11-9-15)12-17-6-3-4-7-19(17)28-20-13-18(14-24)21(25)23(27)22(20)26/h3-4,6-11,18,20-27H,2,5,12-14H2,1H3/t18-,20-,21-,22+,23+/s2
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n/an/a 120n/an/an/an/an/an/a



Chugai Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins


Bioorg Med Chem 19: 5334-41 (2011)


Article DOI: 10.1016/j.bmc.2011.08.005
BindingDB Entry DOI: 10.7270/Q2F1903R
More data for this
Ligand-Target Pair
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