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Compile Data Set for Download or QSAR

Found 481 hits with Last Name = 'amano' and Initial = 'y'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50292348
PNG
(CHEMBL501262 | bryostatin 10)
Show SMILES COC(=O)\C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C[C@@H]3C\C(C[C@@](O)(O3)C(C)(C)\C=C\[C@@H](C1)O2)=C/C(=O)OC)[C@@H](C)O
Show InChI InChI=1S/C42H64O15/c1-24(43)32-20-29-15-26(17-35(46)52-10)22-41(49,56-29)39(5,6)12-11-28-13-25(16-34(45)51-9)14-31(53-28)23-42(50)40(7,8)33(55-37(48)38(2,3)4)21-30(57-42)18-27(44)19-36(47)54-32/h11-12,16-17,24,27-33,43-44,49-50H,13-15,18-23H2,1-10H3/b12-11+,25-16+,26-17+/t24-,27-,28+,29+,30-,31+,32-,33+,41-,42+/m1/s1
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Article
PubMed
1.60n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu form PKCalpha


J Nat Prod 59: 286-9 (1997)


Article DOI: 10.1021/np960100b
BindingDB Entry DOI: 10.7270/Q2FQ9WNK
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50292349
PNG
(CHEMBL505767 | bryostatin 18)
Show SMILES COC(=O)\C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C[C@@H]3C\C(C[C@@](O)(O3)C(C)(C)\C=C\[C@@H](C1)O2)=C\C(=O)OC)[C@@H](C)O
Show InChI InChI=1S/C42H64O15/c1-24(43)32-20-29-15-26(17-35(46)52-10)22-41(49,56-29)39(5,6)12-11-28-13-25(16-34(45)51-9)14-31(53-28)23-42(50)40(7,8)33(55-37(48)38(2,3)4)21-30(57-42)18-27(44)19-36(47)54-32/h11-12,16-17,24,27-33,43-44,49-50H,13-15,18-23H2,1-10H3/b12-11+,25-16+,26-17-/t24-,27-,28+,29+,30-,31+,32-,33+,41-,42+/m1/s1
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PubMed
4.80n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu form PKCalpha


J Nat Prod 59: 286-9 (1997)


Article DOI: 10.1021/np960100b
BindingDB Entry DOI: 10.7270/Q2FQ9WNK
More data for this
Ligand-Target Pair
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=1S/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-/m0/s1
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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=1S/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+/m1/s1
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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=1S/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-/m0/s1
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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=1S/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-/m0/s1
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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
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50292351
PNG
(CHEMBL509516 | bryostatin 16)
Show SMILES COC(=O)\C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C[C@@H]3C\C(=C/C(=O)OC)C=C(O3)C(C)(C)\C=C\[C@@H](C1)O2)[C@@H](C)O
Show InChI InChI=1S/C42H62O14/c1-24(43)32-21-29-14-26(18-36(46)51-10)16-33(53-29)40(5,6)12-11-28-13-25(17-35(45)50-9)15-31(52-28)23-42(49)41(7,8)34(55-38(48)39(2,3)4)22-30(56-42)19-27(44)20-37(47)54-32/h11-12,16-18,24,27-32,34,43-44,49H,13-15,19-23H2,1-10H3/b12-11+,25-17+,26-18+/t24-,27-,28+,29+,30-,31+,32-,34+,42+/m1/s1
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118n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu form PKCalpha


J Nat Prod 59: 286-9 (1997)


Article DOI: 10.1021/np960100b
BindingDB Entry DOI: 10.7270/Q2FQ9WNK
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=1S/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-/m0/s1
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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
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50292350
PNG
(CHEMBL452391 | bryostatin 17 | delta 19,20-bryosta...)
Show SMILES COC(=O)\C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C[C@@H]3C\C(=C\C(=O)OC)C=C(O3)C(C)(C)\C=C\[C@@H](C1)O2)[C@@H](C)O
Show InChI InChI=1S/C42H62O14/c1-24(43)32-21-29-14-26(18-36(46)51-10)16-33(53-29)40(5,6)12-11-28-13-25(17-35(45)50-9)15-31(52-28)23-42(49)41(7,8)34(55-38(48)39(2,3)4)22-30(56-42)19-27(44)20-37(47)54-32/h11-12,16-18,24,27-32,34,43-44,49H,13-15,19-23H2,1-10H3/b12-11+,25-17+,26-18-/t24-,27-,28+,29+,30-,31+,32-,34+,42+/m1/s1
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188n/an/an/an/an/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu form PKCalpha


J Nat Prod 59: 286-9 (1997)


Article DOI: 10.1021/np960100b
BindingDB Entry DOI: 10.7270/Q2FQ9WNK
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=1S/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-/m0/s1
PDB
MMDB

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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=1S/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-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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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=1S/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-/m0/s1
PDB
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Article
PubMed
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=1S/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-/m0/s1
PDB
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Article
PubMed
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=1S/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-/m0/s1
PDB
MMDB

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Article
PubMed
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=1S/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-/m0/s1
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Article
PubMed
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=1S/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-/m0/s1
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Article
PubMed
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=1S/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-/m0/s1
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PubMed
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=1S/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-/m0/s1
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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=1S/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-/m0/s1
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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=1S/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-/m0/s1
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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=1S/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-/m0/s1
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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=1S/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-/m0/s1
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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))
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=1S/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-/m0/s1
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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=1S/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-/m0/s1
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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=1S/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-/m0/s1
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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=1S/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-/m0/s1
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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
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50119678
PNG
((R)-5-Benzo[1,3]dioxol-5-yl-2-isopropylamino-7-(4-...)
Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccc(NC(C)C)nc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C26H26N2O5/c1-14(2)27-21-11-9-18-22(16-6-10-19-20(12-16)33-13-32-19)24(26(29)30)23(25(18)28-21)15-4-7-17(31-3)8-5-15/h4-12,14,22-24H,13H2,1-3H3,(H,27,28)(H,29,30)/t22-,23-,24+/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor


Bioorg Med Chem Lett 12: 3041-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00663-7
BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50119676
PNG
((R)-5-Benzo[1,3]dioxol-5-yl-7-(4-methoxy-phenyl)-2...)
Show SMILES CCCNc1ccc2[C@@H]([C@H]([C@@H](c2n1)c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H26N2O5/c1-3-12-27-21-11-9-18-22(16-6-10-19-20(13-16)33-14-32-19)24(26(29)30)23(25(18)28-21)15-4-7-17(31-2)8-5-15/h4-11,13,22-24H,3,12,14H2,1-2H3,(H,27,28)(H,29,30)/t22-,23-,24+/m0/s1
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n/an/a 0.120n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor


Bioorg Med Chem Lett 12: 3041-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00663-7
BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50119665
PNG
(5-Benzo[1,3]dioxol-5-yl-2-but-3-enyl-7-(4-methoxy-...)
Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccc(CCC=C)nc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C27H25NO5/c1-3-4-5-18-9-12-20-23(17-8-13-21-22(14-17)33-15-32-21)25(27(29)30)24(26(20)28-18)16-6-10-19(31-2)11-7-16/h3,6-14,23-25H,1,4-5,15H2,2H3,(H,29,30)/t23-,24-,25+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor


Bioorg Med Chem Lett 12: 3041-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00663-7
BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50119671
PNG
(5-Benzo[1,3]dioxol-5-yl-2-butyl-7-(4-methoxy-pheny...)
Show SMILES CCCCc1ccc2[C@@H]([C@H]([C@@H](c2n1)c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H27NO5/c1-3-4-5-18-9-12-20-23(17-8-13-21-22(14-17)33-15-32-21)25(27(29)30)24(26(20)28-18)16-6-10-19(31-2)11-7-16/h6-14,23-25H,3-5,15H2,1-2H3,(H,29,30)/t23-,24-,25+/m0/s1
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n/an/a 0.210n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor


Bioorg Med Chem Lett 12: 3041-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00663-7
BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50119663
PNG
(5-Benzo[1,3]dioxol-5-yl-2-isobutyl-7-(4-methoxy-ph...)
Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccc(CC(C)C)nc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C27H27NO5/c1-15(2)12-18-7-10-20-23(17-6-11-21-22(13-17)33-14-32-21)25(27(29)30)24(26(20)28-18)16-4-8-19(31-3)9-5-16/h4-11,13,15,23-25H,12,14H2,1-3H3,(H,29,30)/t23-,24-,25+/m0/s1
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n/an/a 0.320n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor


Bioorg Med Chem Lett 12: 3041-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00663-7
BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50119670
PNG
(5-Benzo[1,3]dioxol-5-yl-7-(4-methoxy-phenyl)-2-pro...)
Show SMILES CCCc1ccc2[C@@H]([C@H]([C@@H](c2n1)c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H25NO5/c1-3-4-17-8-11-19-22(16-7-12-20-21(13-16)32-14-31-20)24(26(28)29)23(25(19)27-17)15-5-9-18(30-2)10-6-15/h5-13,22-24H,3-4,14H2,1-2H3,(H,28,29)/t22-,23-,24+/m0/s1
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n/an/a 0.370n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor


Bioorg Med Chem Lett 12: 3041-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00663-7
BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50505569
PNG
(CHEMBL4557670)
Show SMILES C[C@H]1SC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F
Show InChI InChI=1S/C18H18F3N5O2S/c1-9-15(21)18(2,26-17(22)29-9)11-5-10(3-4-12(11)20)25-16(27)13-6-24-14(7-23-13)28-8-19/h3-7,9,15H,8H2,1-2H3,(H2,22,26)(H,25,27)/t9-,15+,18-/m1/s1
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n/an/a 0.380n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SH-SY5Y cells expressing human wild type amyloid precursor protein assessed as reduction in amyloidbeta40 production inc...


J Med Chem 62: 9331-9337 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01140
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50463838
PNG
(CHEMBL4238926)
Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2
Show InChI InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)
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n/an/a 0.430n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged JAK3 catalytic domain (795 to 1124 residues) expressed in baculovirus expression system using B...


Bioorg Med Chem 26: 4971-4983 (2018)


Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50463838
PNG
(CHEMBL4238926)
Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2
Show InChI InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)
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n/an/a 0.490n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged JAK1 catalytic domain (850 to 1154 residues) expressed in baculovirus expression system using B...


Bioorg Med Chem 26: 4971-4983 (2018)


Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50119673
PNG
((R)-5-Benzo[1,3]dioxol-5-yl-2-ethoxymethyl-7-(4-me...)
Show SMILES CCOCc1ccc2[C@@H]([C@H]([C@@H](c2n1)c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H25NO6/c1-3-31-13-17-7-10-19-22(16-6-11-20-21(12-16)33-14-32-20)24(26(28)29)23(25(19)27-17)15-4-8-18(30-2)9-5-15/h4-12,22-24H,3,13-14H2,1-2H3,(H,28,29)/t22-,23-,24+/m0/s1
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n/an/a 0.510n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor


Bioorg Med Chem Lett 12: 3041-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00663-7
BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50119662
PNG
((R)-5-Benzo[1,3]dioxol-5-yl-2-(3-hydroxy-propyl)-7...)
Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccc(CCCO)nc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C26H25NO6/c1-31-18-8-4-15(5-9-18)23-24(26(29)30)22(16-6-11-20-21(13-16)33-14-32-20)19-10-7-17(3-2-12-28)27-25(19)23/h4-11,13,22-24,28H,2-3,12,14H2,1H3,(H,29,30)/t22-,23-,24+/m0/s1
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n/an/a 0.550n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor


Bioorg Med Chem Lett 12: 3041-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00663-7
BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM204940
PNG
(I-25)
Show SMILES C[C@@]1(N=C(N)O[C@H](CF)[C@@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H16F3N5O2/c1-19(16(22)15(7-20)29-18(24)27-19)12-6-11(3-4-13(12)21)26-17(28)14-5-2-10(8-23)9-25-14/h2-6,9,15-16H,7H2,1H3,(H2,24,27)(H,26,28)/t15-,16+,19-/m1/s1
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n/an/a 0.580n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SH-SY5Y cells harboring wild-type human beta-APP assessed as reduction in secreted amyloid beta (1 to 40) after 24 hrs b...


J Med Chem 61: 5525-5546 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00011
BindingDB Entry DOI: 10.7270/Q2SB48DD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50463842
PNG
(CHEMBL4246788)
Show SMILES COC12CC3CC(C1)C(Nc1c(cnc4[nH]ccc14)C(N)=O)C(C3)C2
Show InChI InChI=1S/C19H24N4O2/c1-25-19-6-10-4-11(7-19)15(12(5-10)8-19)23-16-13-2-3-21-18(13)22-9-14(16)17(20)24/h2-3,9-12,15H,4-8H2,1H3,(H2,20,24)(H2,21,22,23)
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n/an/a 0.630n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged JAK3 catalytic domain (795 to 1124 residues) expressed in baculovirus expression system using B...


Bioorg Med Chem 26: 4971-4983 (2018)


Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50463838
PNG
(CHEMBL4238926)
Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2
Show InChI InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)
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n/an/a 0.710n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His-tagged JAK3 catalytic domain (795 to 1124 residues) expressed in baculovirus expression system using B...


Bioorg Med Chem 26: 4971-4983 (2018)


Article DOI: 10.1016/j.bmc.2018.08.005
BindingDB Entry DOI: 10.7270/Q2Z89G3M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EDNRB


(Homo sapiens (Human))
BDBM50284769
PNG
((S)-2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{(S)-2-cycl...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)N1[C@@H](C)CCC[C@H]1C)C1CC1)C(O)=O
Show InChI InChI=1S/C30H42BrN5O5/c1-4-5-12-23(29(39)40)33-27(37)24(16-21-20-11-6-7-13-22(20)32-26(21)31)34-28(38)25(19-14-15-19)35-30(41)36-17(2)9-8-10-18(36)3/h6-7,11,13,17-19,23-25,32H,4-5,8-10,12,14-16H2,1-3H3,(H,33,37)(H,34,38)(H,35,41)(H,39,40)/t17-,18+,23-,24+,25-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Functional inhibition of ET-1 induced [Ca2+] increase in human Girardi heart (hGH) cells, which express Endothelin B receptor


Bioorg Med Chem Lett 5: 1483-1488 (1995)


Article DOI: 10.1016/0960-894X(95)00237-N
BindingDB Entry DOI: 10.7270/Q27D2VM3
More data for this
Ligand-Target Pair
Endothelin receptor ET-B


(Sus scrofa)
BDBM50051385
PNG
(2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{2-cyclopropyl-...)
Show SMILES CCCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@@H](C)CCC[C@H]1C)C1CC1)C(O)=O
Show InChI InChI=1S/C30H42BrN5O5/c1-4-5-12-23(29(39)40)33-27(37)24(16-21-20-11-6-7-13-22(20)32-26(21)31)34-28(38)25(19-14-15-19)35-30(41)36-17(2)9-8-10-18(36)3/h6-7,11,13,17-19,23-25,32H,4-5,8-10,12,14-16H2,1-3H3,(H,33,37)(H,34,38)(H,35,41)(H,39,40)/t17-,18+,23?,24-,25?/m1/s1
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n/an/a 0.810n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards endothelin B receptor in porcine cerebellum membranes


J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
Endothelin receptor ET-B


(Sus scrofa)
BDBM50284769
PNG
((S)-2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{(S)-2-cycl...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)N1[C@@H](C)CCC[C@H]1C)C1CC1)C(O)=O
Show InChI InChI=1S/C30H42BrN5O5/c1-4-5-12-23(29(39)40)33-27(37)24(16-21-20-11-6-7-13-22(20)32-26(21)31)34-28(38)25(19-14-15-19)35-30(41)36-17(2)9-8-10-18(36)3/h6-7,11,13,17-19,23-25,32H,4-5,8-10,12,14-16H2,1-3H3,(H,33,37)(H,34,38)(H,35,41)(H,39,40)/t17-,18+,23-,24+,25-/m0/s1
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n/an/a 0.810n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin B receptor in porcine cerebellum membranes


Bioorg Med Chem Lett 5: 1483-1488 (1995)


Article DOI: 10.1016/0960-894X(95)00237-N
BindingDB Entry DOI: 10.7270/Q27D2VM3
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50432632
PNG
(CHEMBL2347211)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1
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n/an/a 0.840n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) assessed as reduction in amyloid beta production by cell based assay


J Med Chem 61: 5122-5137 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00002
BindingDB Entry DOI: 10.7270/Q27W6FSQ
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50119674
PNG
((R)-5-Benzo[1,3]dioxol-5-yl-7-(4-methoxy-phenyl)-2...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2n1)c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H25NO6/c1-3-12-31-21-11-9-18-22(16-6-10-19-20(13-16)33-14-32-19)24(26(28)29)23(25(18)27-21)15-4-7-17(30-2)8-5-15/h4-11,13,22-24H,3,12,14H2,1-2H3,(H,28,29)/t22-,23-,24+/m0/s1
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n/an/a 0.920n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor


Bioorg Med Chem Lett 12: 3041-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00663-7
BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Endothelin receptor ET-A


(Sus scrofa)
BDBM50051394
PNG
(2-[(R)-2-{2-Cyclopropyl-2-[((2R,6S)-2,6-dimethyl-p...)
Show SMILES CSCCC(NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@@H](C)CCC[C@H]1C)C1CC1)C(O)=O
Show InChI InChI=1S/C30H43N5O5S/c1-17-8-7-9-18(2)35(17)30(40)34-26(20-12-13-20)28(37)33-25(27(36)32-24(29(38)39)14-15-41-4)16-22-19(3)31-23-11-6-5-10-21(22)23/h5-6,10-11,17-18,20,24-26,31H,7-9,12-16H2,1-4H3,(H,32,36)(H,33,37)(H,34,40)(H,38,39)/t17-,18+,24?,25-,26?/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.


J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50462004
PNG
(CHEMBL4226007)
Show SMILES C[C@@H](F)[C@H]1OC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F
Show InChI InChI=1S/C19H19F4N5O3/c1-9(21)15-16(23)19(2,28-18(24)31-15)11-5-10(3-4-12(11)22)27-17(29)13-6-26-14(7-25-13)30-8-20/h3-7,9,15-16H,8H2,1-2H3,(H2,24,28)(H,27,29)/t9-,15-,16+,19-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SH-SY5Y cells harboring wild-type human beta-APP assessed as reduction in secreted amyloid beta (1 to 40) after 24 hrs b...


J Med Chem 61: 5525-5546 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00011
BindingDB Entry DOI: 10.7270/Q2SB48DD
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50051385
PNG
(2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{2-cyclopropyl-...)
Show SMILES CCCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@@H](C)CCC[C@H]1C)C1CC1)C(O)=O
Show InChI InChI=1S/C30H42BrN5O5/c1-4-5-12-23(29(39)40)33-27(37)24(16-21-20-11-6-7-13-22(20)32-26(21)31)34-28(38)25(19-14-15-19)35-30(41)36-17(2)9-8-10-18(36)3/h6-7,11,13,17-19,23-25,32H,4-5,8-10,12,14-16H2,1-3H3,(H,33,37)(H,34,38)(H,35,41)(H,39,40)/t17-,18+,23?,24-,25?/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Endothelin B receptor in human girardi heart cell membranes


J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
Endothelin receptor ET-B


(Sus scrofa)
BDBM50284774
PNG
(3-((R)-2-((S)-1-Carboxy-pentylcarbamoyl)-2-{2-[((2...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1cn(C(=O)OC)c2ccccc12)NC(=O)C(CC(C)(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(O)=O
Show InChI InChI=1S/C34H51N5O7/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t21-,22+,25-,26+,27?/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin B receptor in porcine cerebellum membranes


Bioorg Med Chem Lett 5: 1483-1488 (1995)


Article DOI: 10.1016/0960-894X(95)00237-N
BindingDB Entry DOI: 10.7270/Q27D2VM3
More data for this
Ligand-Target Pair
Endothelin receptor ET-B


(Sus scrofa)
BDBM50051410
PNG
(2-((R)-3-(2-Chloro-1H-indol-3-yl)-2-{2-cyclopropyl...)
Show SMILES CCCCC(NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@@H](C)CCC[C@H]1C)C1CC1)C(O)=O
Show InChI InChI=1S/C30H42ClN5O5/c1-4-5-12-23(29(39)40)33-27(37)24(16-21-20-11-6-7-13-22(20)32-26(21)31)34-28(38)25(19-14-15-19)35-30(41)36-17(2)9-8-10-18(36)3/h6-7,11,13,17-19,23-25,32H,4-5,8-10,12,14-16H2,1-3H3,(H,33,37)(H,34,38)(H,35,41)(H,39,40)/t17-,18+,23?,24-,25?/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards endothelin B receptor in porcine cerebellum membranes


J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
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