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Compile Data Set for Download or QSAR

Found 1398 hits with Last Name = 'xue' and Initial = 'l'   
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
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50174361
PNG
(CHEMBL370606 | L-888607 | [(S)-9-(4-Chloro-phenyls...)
Show SMILES OC(=O)C[C@@H]1CCn2c1c(Sc1ccc(Cl)cc1)c1ccc(F)cc21
Show InChI InChI=1S/C19H15ClFNO2S/c20-12-1-4-14(5-2-12)25-19-15-6-3-13(21)10-16(15)22-8-7-11(18(19)22)9-17(23)24/h1-6,10-11H,7-9H2,(H,23,24)/t11-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human CRTH2 receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
CHEMBL5291138
PNG
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2CC3CCCCC3N2C(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@H](Cc2cccs2)NC(=O)[C@H](CCCNC(N)=N)NC1=O |r|
Show InChI InChI=1S/C38H53N11O5S/c39-37(40)43-15-5-12-26-33(51)47-28(20-25-11-7-17-55-25)35(53)48-21-24-10-2-1-8-22(24)18-31(48)36(54)49-29-14-4-3-9-23(29)19-30(49)34(52)46-27(32(50)45-26)13-6-16-44-38(41)42/h1-2,7-8,10-11,17,23,26-31H,3-6,9,12-16,18-21H2,(H,45,50)(H,46,52)(H,47,51)(H4,39,40,43)(H4,41,42,44)/t23?,26-,27-,28-,29?,30-,31+/m0/s1
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16n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mean functional activity against human H3 receptor


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50174354
PNG
(CHEMBL373294 | [1-(2,5-Dichloro-benzenesulfonyl)-5...)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1S(=O)(=O)c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C17H12Cl2FNO4S/c1-9-12(8-17(22)23)13-7-11(20)3-5-15(13)21(9)26(24,25)16-6-10(18)2-4-14(16)19/h2-7H,8H2,1H3,(H,22,23)
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19n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human CRTH2 receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50174357
PNG
(CHEMBL199040 | [1-(4-Chloro-benzenesulfonyl)-5-flu...)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H13ClFNO4S/c1-10-14(9-17(21)22)15-8-12(19)4-7-16(15)20(10)25(23,24)13-5-2-11(18)3-6-13/h2-8H,9H2,1H3,(H,21,22)
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29n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human CRTH2 receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346870
PNG
(CHEMBL1797647)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C93H169N35O28S/c1-45(2)41-62(83(148)113-49(6)90(155)156)123-79(144)59(28-30-65(98)133)119-75(140)54(22-12-15-34-95)117-77(142)57(25-18-37-107-92(102)103)121-85(150)64-27-20-39-128(64)89(154)48(5)112-74(139)53(21-11-14-33-94)114-68(136)43-109-67(135)42-110-86(151)69(50(7)130)125-84(149)63(44-129)124-78(143)55(23-13-16-35-96)118-76(141)56(24-17-36-106-91(100)101)116-73(138)47(4)111-87(152)70(51(8)131)126-82(147)60(29-31-66(99)134)120-80(145)61(32-40-157-10)122-88(153)71(52(9)132)127-81(146)58(115-72(137)46(3)97)26-19-38-108-93(104)105/h45-64,69-71,129-132H,11-44,94-97H2,1-10H3,(H2,98,133)(H2,99,134)(H,109,135)(H,110,151)(H,111,152)(H,112,139)(H,113,148)(H,114,136)(H,115,137)(H,116,138)(H,117,142)(H,118,141)(H,119,140)(H,120,145)(H,121,150)(H,122,153)(H,123,144)(H,124,143)(H,125,149)(H,126,147)(H,127,146)(H,155,156)(H4,100,101,106)(H4,102,103,107)(H4,104,105,108)/t46-,47-,48-,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-/m0/s1
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40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Blocking activity was assessed by antagonism of (-)-noradrenaline induced contraction of rat prostatic vas deferens (alpha1A adrenoceptor)


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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50n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity (agonistic) towards human CRTH2 receptor expressed in CHO cells; range 15 to 25 nM


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50346870
PNG
(CHEMBL1797647)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C93H169N35O28S/c1-45(2)41-62(83(148)113-49(6)90(155)156)123-79(144)59(28-30-65(98)133)119-75(140)54(22-12-15-34-95)117-77(142)57(25-18-37-107-92(102)103)121-85(150)64-27-20-39-128(64)89(154)48(5)112-74(139)53(21-11-14-33-94)114-68(136)43-109-67(135)42-110-86(151)69(50(7)130)125-84(149)63(44-129)124-78(143)55(23-13-16-35-96)118-76(141)56(24-17-36-106-91(100)101)116-73(138)47(4)111-87(152)70(51(8)131)126-82(147)60(29-31-66(99)134)120-80(145)61(32-40-157-10)122-88(153)71(52(9)132)127-81(146)58(115-72(137)46(3)97)26-19-38-108-93(104)105/h45-64,69-71,129-132H,11-44,94-97H2,1-10H3,(H2,98,133)(H2,99,134)(H,109,135)(H,110,151)(H,111,152)(H,112,139)(H,113,148)(H,114,136)(H,115,137)(H,116,138)(H,117,142)(H,118,141)(H,119,140)(H,120,145)(H,121,150)(H,122,153)(H,123,144)(H,124,143)(H,125,149)(H,126,147)(H,127,146)(H,155,156)(H4,100,101,106)(H4,102,103,107)(H4,104,105,108)/t46-,47-,48-,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-/m0/s1
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50n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mean functional activity against human H3 receptor


Citation and Details
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50174351
PNG
(CHEMBL196707 | [5-Fluoro-1-(4-methanesulfonyl-benz...)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C18H16FNO6S2/c1-11-15(10-18(21)22)16-9-12(19)3-8-17(16)20(11)28(25,26)14-6-4-13(5-7-14)27(2,23)24/h3-9H,10H2,1-2H3,(H,21,22)
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68n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human CRTH2 receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))
BDBM50552232
PNG
(CHEMBL4776624)
Show SMILES COc1cc(\C=C2/Cc3ccc(cc3C2=O)N2CCCC2)ccc1O
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68n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mixed inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by su...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112856
BindingDB Entry DOI: 10.7270/Q2NZ8CB7
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50174352
PNG
(CHEMBL370257 | [5-Fluoro-1-(4-fluoro-benzenesulfon...)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C17H13F2NO4S/c1-10-14(9-17(21)22)15-8-12(19)4-7-16(15)20(10)25(23,24)13-5-2-11(18)3-6-13/h2-8H,9H2,1H3,(H,21,22)
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71n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human CRTH2 receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50586363
PNG
(CHEMBL5079374)
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(O)=O |r|
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140n/an/an/an/an/an/an/an/a


TBA

Assay Description
Blocking activity was assessed by antagonism of (-)-noradrenaline induced contraction of rat prostatic vas deferens (alpha1A adrenoceptor)


Citation and Details
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
CHEMBL5281080
PNG
Show SMILES C[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)CCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CC3CCCCC3N2C(=O)[C@H]2Cc3ccccc3CN2C1=O |r|
Show InChI InChI=1S/C39H53N9O6S/c1-23-37(53)47-22-26-11-3-2-9-24(26)19-32(47)38(54)48-30-14-5-4-10-25(30)20-31(48)36(52)46-28(13-6-17-43-39(40)41)34(50)42-16-7-15-33(49)45-29(35(51)44-23)21-27-12-8-18-55-27/h2-3,8-9,11-12,18,23,25,28-32H,4-7,10,13-17,19-22H2,1H3,(H,42,50)(H,44,51)(H,45,49)(H,46,52)(H4,40,41,43)/t23-,25?,28-,29-,30?,31-,32+/m0/s1
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157n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mean functional activity against human H3 receptor


Citation and Details
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
CHEMBL1255711
PNG
Show SMILES [#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-c2ccccc2-[#6]-[#6@H]-1-[#6](=O)-[#7]-1-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C36H48N8O6/c37-20-31(45)41-27(17-22-9-2-1-3-10-22)33(47)43-21-25-13-5-4-11-23(25)18-30(43)34(48)44-28-15-7-6-12-24(28)19-29(44)32(46)42-26(35(49)50)14-8-16-40-36(38)39/h1-5,9-11,13,24,26-30H,6-8,12,14-21,37H2,(H,41,45)(H,42,46)(H,49,50)(H4,38,39,40)/t24?,26-,27-,28?,29-,30-/m0/s1
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193n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mean functional activity against human H3 receptor


Citation and Details
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
CHEMBL5287743
PNG
Show SMILES Cc1cc(NC(=O)Nc2ccc3sccc3c2)sn1
Show InChI InChI=1S/C13H11N3OS2/c1-8-6-12(19-16-8)15-13(17)14-10-2-3-11-9(7-10)4-5-18-11/h2-7H,1H3,(H2,14,15,17)
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210n/an/an/an/an/an/an/an/a


TBA

Assay Description
Blocking activity was assessed by antagonism of (-)-phenylephrine induced contraction of rat spleen (alpha1B adrenoceptor)


Citation and Details
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50151161
PNG
(5-Phenyl-1H-pyrrole-2-carboxylic acid (1-cyclohexy...)
Show SMILES CCC(N(CCCN(CC)CC)C(=O)c1ccc([nH]1)-c1ccccc1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C28H42N4O2/c1-4-26(27(33)29-23-16-11-8-12-17-23)32(21-13-20-31(5-2)6-3)28(34)25-19-18-24(30-25)22-14-9-7-10-15-22/h7,9-10,14-15,18-19,23,26,30H,4-6,8,11-13,16-17,20-21H2,1-3H3,(H,29,33)
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220n/an/an/an/an/an/an/an/a



Institute for Life Science Research

Curated by ChEMBL


Assay Description
Binding affinity for human growth hormone secretagogue receptor was determined using [125I]-ghrelin


J Med Chem 47: 4286-90 (2004)


Article DOI: 10.1021/jm040103i
BindingDB Entry DOI: 10.7270/Q2CR5SV7
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50174353
PNG
(CHEMBL196617 | [5-Fluoro-1-(3-fluoro-benzenesulfon...)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1S(=O)(=O)c1cccc(F)c1
Show InChI InChI=1S/C17H13F2NO4S/c1-10-14(9-17(21)22)15-8-12(19)5-6-16(15)20(10)25(23,24)13-4-2-3-11(18)7-13/h2-8H,9H2,1H3,(H,21,22)
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225n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human CRTH2 receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50174358
PNG
((1-Benzenesulfonyl-5-fluoro-2-methyl-1H-indol-3-yl...)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H14FNO4S/c1-11-14(10-17(20)21)15-9-12(18)7-8-16(15)19(11)24(22,23)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,20,21)
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250n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human CRTH2 receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50151159
PNG
(5-Phenyl-1H-pyrrole-2-carboxylic acid (1-cyclohexy...)
Show SMILES CCCCC(N(CCCN(CC)CC)C(=O)c1ccc([nH]1)-c1ccccc1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C30H46N4O2/c1-4-7-19-28(29(35)31-25-17-12-9-13-18-25)34(23-14-22-33(5-2)6-3)30(36)27-21-20-26(32-27)24-15-10-8-11-16-24/h8,10-11,15-16,20-21,25,28,32H,4-7,9,12-14,17-19,22-23H2,1-3H3,(H,31,35)
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280n/an/an/an/an/an/an/an/a



Institute for Life Science Research

Curated by ChEMBL


Assay Description
Binding affinity for human growth hormone secretagogue receptor was determined using [125I]-ghrelin


J Med Chem 47: 4286-90 (2004)


Article DOI: 10.1021/jm040103i
BindingDB Entry DOI: 10.7270/Q2CR5SV7
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50174360
PNG
(CHEMBL364299 | [5-Fluoro-1-(4-methoxy-benzenesulfo...)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1c(C)c(CC(O)=O)c2cc(F)ccc12
Show InChI InChI=1S/C18H16FNO5S/c1-11-15(10-18(21)22)16-9-12(19)3-8-17(16)20(11)26(23,24)14-6-4-13(25-2)5-7-14/h3-9H,10H2,1-2H3,(H,21,22)
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299n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human CRTH2 receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50568522
PNG
(CHEMBL4864352)
Show SMILES CN1CCN(CC1)C(=O)CNC1CC1c1cc(F)cc(F)c1OCc1ccccc1
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370n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human LSD1 (172 to 833 residues) using Lys4-dimethylated H3 (1-20) peptide as substrate incubated for 30 mins by peroxidase-coupled ass...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50174356
PNG
(CHEMBL193753 | [5-Fluoro-2-methyl-1-(toluene-4-sul...)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C18H16FNO4S/c1-11-3-6-14(7-4-11)25(23,24)20-12(2)15(10-18(21)22)16-9-13(19)5-8-17(16)20/h3-9H,10H2,1-2H3,(H,21,22)
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457n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human CRTH2 receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50181669
PNG
(5-benzo[1,3]dioxol-5-yl-2-oxo-1,2-dihydro-pyridine...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3cc(c[nH]c3=O)-c3ccc4OCOc4c3)cc2)CC1
Show InChI InChI=1S/C25H26N4O4/c1-28-8-10-29(11-9-28)15-17-2-5-20(6-3-17)27-25(31)21-12-19(14-26-24(21)30)18-4-7-22-23(13-18)33-16-32-22/h2-7,12-14H,8-11,15-16H2,1H3,(H,26,30)(H,27,31)
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500n/an/an/an/an/an/an/an/a



ChemBridge Research Laboratories and ChemBridge Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against ALK


J Med Chem 49: 1006-15 (2006)


Article DOI: 10.1021/jm050824x
BindingDB Entry DOI: 10.7270/Q2H994T6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50346586
PNG
(CHEMBL1795981 | US8765820, 5a)
Show SMILES NC1CC1c1ccc(NC(=O)OCc2ccccc2)cc1
Show InChI InChI=1S/C17H18N2O2/c18-16-10-15(16)13-6-8-14(9-7-13)19-17(20)21-11-12-4-2-1-3-5-12/h1-9,15-16H,10-11,18H2,(H,19,20)
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500n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human MAO-A expressed in Pichia pastoris using kynuramine as substrate by peroxidase-coupled method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50568521
PNG
(CHEMBL4878787)
Show SMILES N[C@H]1CCN(C1)C(=O)CNC1CC1c1cc(F)cc(F)c1OCc1ccccc1 |r|
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560n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human LSD1 (172 to 833 residues) using Lys4-dimethylated H3 (1-20) peptide as substrate incubated for 30 mins by peroxidase-coupled ass...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346585
PNG
(CHEMBL1795980 | S2101)
Show SMILES NC1CC1c1cc(F)cc(F)c1OCc1ccccc1
Show InChI InChI=1S/C16H15F2NO/c17-11-6-13(12-8-15(12)19)16(14(18)7-11)20-9-10-4-2-1-3-5-10/h1-7,12,15H,8-9,19H2
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610n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of hexahistidine-tagged human LSD1 (172 to 833 residues) expressed in Escherichia coli Rosetta (DE3) cells using H3K4me2 peptide as substr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50174359
PNG
(CHEMBL194918 | [1-(Butane-1-sulfonyl)-5-fluoro-2-m...)
Show SMILES CCCCS(=O)(=O)n1c(C)c(CC(O)=O)c2cc(F)ccc12
Show InChI InChI=1S/C15H18FNO4S/c1-3-4-7-22(20,21)17-10(2)12(9-15(18)19)13-8-11(16)5-6-14(13)17/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,19)
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634n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human CRTH2 receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50151163
PNG
(5-Phenyl-1H-pyrrole-2-carboxylic acid (1-cyclohexy...)
Show SMILES CCCC(N(CCCN(CC)CC)C(=O)c1ccc([nH]1)-c1ccccc1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C29H44N4O2/c1-4-14-27(28(34)30-24-17-11-8-12-18-24)33(22-13-21-32(5-2)6-3)29(35)26-20-19-25(31-26)23-15-9-7-10-16-23/h7,9-10,15-16,19-20,24,27,31H,4-6,8,11-14,17-18,21-22H2,1-3H3,(H,30,34)
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870n/an/an/an/an/an/an/an/a



Institute for Life Science Research

Curated by ChEMBL


Assay Description
Binding affinity for human growth hormone secretagogue receptor was determined using [125I]-ghrelin


J Med Chem 47: 4286-90 (2004)


Article DOI: 10.1021/jm040103i
BindingDB Entry DOI: 10.7270/Q2CR5SV7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346585
PNG
(CHEMBL1795980 | S2101)
Show SMILES NC1CC1c1cc(F)cc(F)c1OCc1ccccc1
Show InChI InChI=1S/C16H15F2NO/c17-11-6-13(12-8-15(12)19)16(14(18)7-11)20-9-10-4-2-1-3-5-10/h1-7,12,15H,8-9,19H2
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880n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human LSD1 (172 to 833 residues) using Lys4-dimethylated H3 (1-20) peptide as substrate incubated for 30 mins by peroxidase-coupled ass...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50151168
PNG
(5-Phenyl-1H-pyrrole-2-carboxylic acid (cyclohexylc...)
Show SMILES CCN(CC)CCCN(C(C(=O)NC1CCCCC1)c1ccncc1)C(=O)c1ccc([nH]1)-c1ccccc1
Show InChI InChI=1S/C31H41N5O2/c1-3-35(4-2)22-11-23-36(31(38)28-17-16-27(34-28)24-12-7-5-8-13-24)29(25-18-20-32-21-19-25)30(37)33-26-14-9-6-10-15-26/h5,7-8,12-13,16-21,26,29,34H,3-4,6,9-11,14-15,22-23H2,1-2H3,(H,33,37)
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910n/an/an/an/an/an/an/an/a



Institute for Life Science Research

Curated by ChEMBL


Assay Description
Binding affinity for human growth hormone secretagogue receptor was determined using [125I]-ghrelin


J Med Chem 47: 4286-90 (2004)


Article DOI: 10.1021/jm040103i
BindingDB Entry DOI: 10.7270/Q2CR5SV7
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50181675
PNG
(5-benzo[1,3]dioxol-5-yl-2-oxo-1,2-dihydro-pyridine...)
Show SMILES CN1CCN(CCCc2ccc(NC(=O)c3cc(c[nH]c3=O)-c3ccc4OCOc4c3)cc2)CC1
Show InChI InChI=1S/C27H30N4O4/c1-30-11-13-31(14-12-30)10-2-3-19-4-7-22(8-5-19)29-27(33)23-15-21(17-28-26(23)32)20-6-9-24-25(16-20)35-18-34-24/h4-9,15-17H,2-3,10-14,18H2,1H3,(H,28,32)(H,29,33)
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1.10E+3n/an/an/an/an/an/an/an/a



ChemBridge Research Laboratories and ChemBridge Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against ALK


J Med Chem 49: 1006-15 (2006)


Article DOI: 10.1021/jm050824x
BindingDB Entry DOI: 10.7270/Q2H994T6
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50346863
PNG
(CHEMBL1797640 | US8765820, 5b)
Show SMILES NC1CC1c1ccc(NC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C16H16N2O/c17-15-10-14(15)11-6-8-13(9-7-11)18-16(19)12-4-2-1-3-5-12/h1-9,14-15H,10,17H2,(H,18,19)
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1.10E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human LSD1/CoREST expressed in Escherichia coli using histone H3 peptide monomethylated at Lys4 as substrate by peroxidase-coupled assa...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50151160
PNG
(5-Phenyl-1H-pyrrole-2-carboxylic acid (3-diethylam...)
Show SMILES CCN(CC)CCCN(C(C(=O)NCc1ccc(F)cc1)c1ccc(F)cc1)C(=O)c1ccc([nH]1)-c1ccccc1
Show InChI InChI=1S/C33H36F2N4O2/c1-3-38(4-2)21-8-22-39(33(41)30-20-19-29(37-30)25-9-6-5-7-10-25)31(26-13-17-28(35)18-14-26)32(40)36-23-24-11-15-27(34)16-12-24/h5-7,9-20,31,37H,3-4,8,21-23H2,1-2H3,(H,36,40)
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1.15E+3n/an/an/an/an/an/an/an/a



Institute for Life Science Research

Curated by ChEMBL


Assay Description
Binding affinity for human growth hormone secretagogue receptor was determined using [125I]-ghrelin


J Med Chem 47: 4286-90 (2004)


Article DOI: 10.1021/jm040103i
BindingDB Entry DOI: 10.7270/Q2CR5SV7
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50151169
PNG
(5-Phenyl-1H-pyrrole-2-carboxylic acid [1-cyclohexy...)
Show SMILES CCN(CC)CCCN(C(Cc1ccc(C)o1)C(=O)NC1CCCCC1)C(=O)c1ccc([nH]1)-c1ccccc1
Show InChI InChI=1S/C32H44N4O3/c1-4-35(5-2)21-12-22-36(32(38)29-20-19-28(34-29)25-13-8-6-9-14-25)30(23-27-18-17-24(3)39-27)31(37)33-26-15-10-7-11-16-26/h6,8-9,13-14,17-20,26,30,34H,4-5,7,10-12,15-16,21-23H2,1-3H3,(H,33,37)
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1.17E+3n/an/an/an/an/an/an/an/a



Institute for Life Science Research

Curated by ChEMBL


Assay Description
Binding affinity for human growth hormone secretagogue receptor was determined using [125I]-ghrelin


J Med Chem 47: 4286-90 (2004)


Article DOI: 10.1021/jm040103i
BindingDB Entry DOI: 10.7270/Q2CR5SV7
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50151158
PNG
(5-Phenyl-1H-pyrrole-2-carboxylic acid (1-tert-buty...)
Show SMILES CCN(CC)CCCN(C(C)C(=O)NC(C)(C)C)C(=O)c1ccc([nH]1)-c1ccccc1
Show InChI InChI=1S/C25H38N4O2/c1-7-28(8-2)17-12-18-29(19(3)23(30)27-25(4,5)6)24(31)22-16-15-21(26-22)20-13-10-9-11-14-20/h9-11,13-16,19,26H,7-8,12,17-18H2,1-6H3,(H,27,30)
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1.18E+3n/an/an/an/an/an/an/an/a



Institute for Life Science Research

Curated by ChEMBL


Assay Description
Binding affinity for human growth hormone secretagogue receptor was determined using [125I]-ghrelin


J Med Chem 47: 4286-90 (2004)


Article DOI: 10.1021/jm040103i
BindingDB Entry DOI: 10.7270/Q2CR5SV7
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50346864
PNG
(CHEMBL1797641 | CHEMBL3104337 | US8765820, 8)
Show SMILES NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
Show InChI InChI=1S/C26H27N3O3/c27-23-16-22(23)20-11-13-21(14-12-20)28-25(30)24(15-18-7-3-1-4-8-18)29-26(31)32-17-19-9-5-2-6-10-19/h1-14,22-24H,15-17,27H2,(H,28,30)(H,29,31)
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1.20E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human MAO-A expressed in Pichia pastoris using kynuramine as substrate by peroxidase-coupled method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50151167
PNG
(5-Phenyl-1H-pyrrole-2-carboxylic acid [cyclohexylc...)
Show SMILES CCN(CC)CCCN(C(C(=O)NC1CCCCC1)c1ccc(F)cc1)C(=O)c1ccc([nH]1)-c1ccccc1
Show InChI InChI=1S/C32H41FN4O2/c1-3-36(4-2)22-11-23-37(32(39)29-21-20-28(35-29)24-12-7-5-8-13-24)30(25-16-18-26(33)19-17-25)31(38)34-27-14-9-6-10-15-27/h5,7-8,12-13,16-21,27,30,35H,3-4,6,9-11,14-15,22-23H2,1-2H3,(H,34,38)
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1.29E+3n/an/an/an/an/an/an/an/a



Institute for Life Science Research

Curated by ChEMBL


Assay Description
Binding affinity for human growth hormone secretagogue receptor was determined using [125I]-ghrelin


J Med Chem 47: 4286-90 (2004)


Article DOI: 10.1021/jm040103i
BindingDB Entry DOI: 10.7270/Q2CR5SV7
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50346864
PNG
(CHEMBL1797641 | CHEMBL3104337 | US8765820, 8)
Show SMILES NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
Show InChI InChI=1S/C26H27N3O3/c27-23-16-22(23)20-11-13-21(14-12-20)28-25(30)24(15-18-7-3-1-4-8-18)29-26(31)32-17-19-9-5-2-6-10-19/h1-14,22-24H,15-17,27H2,(H,28,30)(H,29,31)
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1.30E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human LSD1/CoREST expressed in Escherichia coli using histone H3 peptide monomethylated at Lys4 as substrate by peroxidase-coupled assa...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50151164
PNG
(5-Phenyl-1H-pyrrole-2-carboxylic acid [cyclohexylc...)
Show SMILES CCN(CC)CCCN(C(C(=O)NC1CCCCC1)c1ccc(O)cc1)C(=O)c1ccc([nH]1)-c1ccccc1
Show InChI InChI=1S/C32H42N4O3/c1-3-35(4-2)22-11-23-36(32(39)29-21-20-28(34-29)24-12-7-5-8-13-24)30(25-16-18-27(37)19-17-25)31(38)33-26-14-9-6-10-15-26/h5,7-8,12-13,16-21,26,30,34,37H,3-4,6,9-11,14-15,22-23H2,1-2H3,(H,33,38)
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1.32E+3n/an/an/an/an/an/an/an/a



Institute for Life Science Research

Curated by ChEMBL


Assay Description
Binding affinity for human growth hormone secretagogue receptor was determined using [125I]-ghrelin


J Med Chem 47: 4286-90 (2004)


Article DOI: 10.1021/jm040103i
BindingDB Entry DOI: 10.7270/Q2CR5SV7
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50151157
PNG
(5-Phenyl-1H-pyrrole-2-carboxylic acid [cyclohexylc...)
Show SMILES CCN(CC)CCN(C(C(=O)NC1CCCCC1)c1ccc(F)cc1)C(=O)c1ccc([nH]1)-c1ccccc1
Show InChI InChI=1S/C31H39FN4O2/c1-3-35(4-2)21-22-36(31(38)28-20-19-27(34-28)23-11-7-5-8-12-23)29(24-15-17-25(32)18-16-24)30(37)33-26-13-9-6-10-14-26/h5,7-8,11-12,15-20,26,29,34H,3-4,6,9-10,13-14,21-22H2,1-2H3,(H,33,37)
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1.37E+3n/an/an/an/an/an/an/an/a



Institute for Life Science Research

Curated by ChEMBL


Assay Description
Binding affinity for human growth hormone secretagogue receptor was determined using [125I]-ghrelin


J Med Chem 47: 4286-90 (2004)


Article DOI: 10.1021/jm040103i
BindingDB Entry DOI: 10.7270/Q2CR5SV7
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))
BDBM50017698
PNG
(4-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-N,N...)
Show SMILES CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
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1.50E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CES2A using 4-methylumbelliferone as a substrate


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112856
BindingDB Entry DOI: 10.7270/Q2NZ8CB7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50158869
PNG
(CHEMBL3786182 | US10836743, Compound GSK-2879552 |...)
Show SMILES OC(=O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1 |r|
Show InChI InChI=1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of LSD1 (unknown origin) using H3K4(diMe) peptide as substrate measured after 60 mins by amplex red dye based HRP-coupled assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor


(Homo sapiens (Human))
BDBM50174354
PNG
(CHEMBL373294 | [1-(2,5-Dichloro-benzenesulfonyl)-5...)
Show SMILES Cc1c(CC(O)=O)c2cc(F)ccc2n1S(=O)(=O)c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C17H12Cl2FNO4S/c1-9-12(8-17(22)23)13-7-11(20)3-5-15(13)21(9)26(24,25)16-6-10(18)2-4-14(16)19/h2-7H,8H2,1H3,(H,22,23)
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1.87E+3n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human DP receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
REST corepressor 1


(Homo sapiens (Human))
BDBM50346586
PNG
(CHEMBL1795981 | US8765820, 5a)
Show SMILES NC1CC1c1ccc(NC(=O)OCc2ccccc2)cc1
Show InChI InChI=1S/C17H18N2O2/c18-16-10-15(16)13-6-8-14(9-7-13)19-17(20)21-11-12-4-2-1-3-5-12/h1-9,15-16H,10-11,18H2,(H,19,20)
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1.90E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human LSD1/CoREST expressed in Escherichia coli using histone H3 peptide monomethylated at Lys4 as substrate by peroxidase-coupled assa...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50151165
PNG
(5-Phenyl-1H-pyrrole-2-carboxylic acid (1-cyclohexy...)
Show SMILES CCN(CC)CCCN(C(C)C(=O)NC1CCCCC1)C(=O)c1ccc([nH]1)-c1ccccc1
Show InChI InChI=1S/C27H40N4O2/c1-4-30(5-2)19-12-20-31(21(3)26(32)28-23-15-10-7-11-16-23)27(33)25-18-17-24(29-25)22-13-8-6-9-14-22/h6,8-9,13-14,17-18,21,23,29H,4-5,7,10-12,15-16,19-20H2,1-3H3,(H,28,32)
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1.92E+3n/an/an/an/an/an/an/an/a



Institute for Life Science Research

Curated by ChEMBL


Assay Description
Binding affinity for human growth hormone secretagogue receptor was determined using [125I]-ghrelin


J Med Chem 47: 4286-90 (2004)


Article DOI: 10.1021/jm040103i
BindingDB Entry DOI: 10.7270/Q2CR5SV7
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50151170
PNG
(CHEMBL185887 | N-[Cyclohexylcarbamoyl-(4-fluoro-ph...)
Show SMILES CCN(CC)CCCN(C(C(=O)NC1CCCCC1)c1ccc(F)cc1)C(=O)CCN1CCCc2ccccc12
Show InChI InChI=1S/C33H47FN4O2/c1-3-36(4-2)22-11-24-38(31(39)21-25-37-23-10-13-26-12-8-9-16-30(26)37)32(27-17-19-28(34)20-18-27)33(40)35-29-14-6-5-7-15-29/h8-9,12,16-20,29,32H,3-7,10-11,13-15,21-25H2,1-2H3,(H,35,40)
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2.03E+3n/an/an/an/an/an/an/an/a



Institute for Life Science Research

Curated by ChEMBL


Assay Description
Binding affinity for human growth hormone secretagogue receptor was determined using [125I]-ghrelin


J Med Chem 47: 4286-90 (2004)


Article DOI: 10.1021/jm040103i
BindingDB Entry DOI: 10.7270/Q2CR5SV7
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
CHEMBL5274037
PNG
Show SMILES Cc1cc(NC(=O)Nc2ccc3sccc3c2)on1
Show InChI InChI=1S/C13H11N3O2S/c1-8-6-12(18-16-8)15-13(17)14-10-2-3-11-9(7-10)4-5-19-11/h2-7H,1H3,(H2,14,15,17)
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2.30E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Mean functional activity against human H3 receptor


Citation and Details
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50346863
PNG
(CHEMBL1797640 | US8765820, 5b)
Show SMILES NC1CC1c1ccc(NC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C16H16N2O/c17-15-10-14(15)11-6-8-13(9-7-11)18-16(19)12-4-2-1-3-5-12/h1-9,14-15H,10,17H2,(H,18,19)
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2.30E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human MAO-A expressed in Pichia pastoris using kynuramine as substrate by peroxidase-coupled method


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50346866
PNG
(CHEMBL1797643 | S1201)
Show SMILES NC1CC1c1cccc(F)c1OCc1ccccc1
Show InChI InChI=1S/C16H16FNO/c17-14-8-4-7-12(13-9-15(13)18)16(14)19-10-11-5-2-1-3-6-11/h1-8,13,15H,9-10,18H2
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2.40E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of hexahistidine-tagged human LSD1 (172 to 833 residues) expressed in Escherichia coli Rosetta (DE3) cells using H3K4me2 peptide as substr...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00919
BindingDB Entry DOI: 10.7270/Q28K7DTB
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))
BDBM50151166
PNG
(5-Phenyl-1H-pyrrole-2-carboxylic acid [cyclohexylc...)
Show SMILES CCN(CC)CCCN(C(C(=O)NC1CCCCC1)c1ccc(OC)c(OC)c1)C(=O)c1ccc([nH]1)-c1ccccc1
Show InChI InChI=1S/C34H46N4O4/c1-5-37(6-2)22-13-23-38(34(40)29-20-19-28(36-29)25-14-9-7-10-15-25)32(33(39)35-27-16-11-8-12-17-27)26-18-21-30(41-3)31(24-26)42-4/h7,9-10,14-15,18-21,24,27,32,36H,5-6,8,11-13,16-17,22-23H2,1-4H3,(H,35,39)
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2.63E+3n/an/an/an/an/an/an/an/a



Institute for Life Science Research

Curated by ChEMBL


Assay Description
Binding affinity for human growth hormone secretagogue receptor was determined using [125I]-ghrelin


J Med Chem 47: 4286-90 (2004)


Article DOI: 10.1021/jm040103i
BindingDB Entry DOI: 10.7270/Q2CR5SV7
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50174355
PNG
(CHEMBL194019 | [1-(1,2-Dimethyl-1H-imidazole-4-sul...)
Show SMILES Cc1nc(cn1C)S(=O)(=O)n1c(C)c(CC(O)=O)c2cc(F)ccc12
Show InChI InChI=1S/C16H16FN3O4S/c1-9-12(7-16(21)22)13-6-11(17)4-5-14(13)20(9)25(23,24)15-8-19(3)10(2)18-15/h4-6,8H,7H2,1-3H3,(H,21,22)
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2.98E+3n/an/an/an/an/an/an/an/a



Oxagen Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human CRTH2 receptor expressed in CHO cells


J Med Chem 48: 6174-7 (2005)


Article DOI: 10.1021/jm050519b
BindingDB Entry DOI: 10.7270/Q2KK9B9B
More data for this
Ligand-Target Pair
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