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Compile Data Set for Download or QSAR

Found 1045 hits with Last Name = 'brennan' and Initial = 'pe'   
Target
(Institution)
LigandTarget
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
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50019696
PNG
(CHEMBL3286557)
Show SMILES CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
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8n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50019685
PNG
(CHEMBL3286556)
Show SMILES CNc1nc(Cc2ccccc2)nc2[C@@H](C)CNCCc12
Show InChI InChI=1S/C17H22N4/c1-12-11-19-9-8-14-16(12)20-15(21-17(14)18-2)10-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)/t12-/m0/s1
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15n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50161646
PNG
((1R)-8-chloro-2,3,4,5-tetrahydro-1-methyl-1H-3-ben...)
Show SMILES C[C@H]1CNCCc2ccc(Cl)cc12
Show InChI InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1
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15n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting


Bioorg Med Chem Lett 21: 2715-20 (2011)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50019682
PNG
(CHEMBL3286564)
Show SMILES C(c1ccccc1)c1nc2CCNCCc2c(n1)N1CCOCC1
Show InChI InChI=1S/C19H24N4O/c1-2-4-15(5-3-1)14-18-21-17-7-9-20-8-6-16(17)19(22-18)23-10-12-24-13-11-23/h1-5,20H,6-14H2
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20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50019664
PNG
(CHEMBL3286562)
Show SMILES CCNc1nc(Cc2ccccc2)nc2CCNCCc12
Show InChI InChI=1S/C17H22N4/c1-2-19-17-14-8-10-18-11-9-15(14)20-16(21-17)12-13-6-4-3-5-7-13/h3-7,18H,2,8-12H2,1H3,(H,19,20,21)
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29n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50019691
PNG
(CHEMBL3286565)
Show SMILES CNc1nc(nc2CCNCCc12)C(C)c1ccccc1
Show InChI InChI=1S/C17H22N4/c1-12(13-6-4-3-5-7-13)16-20-15-9-11-19-10-8-14(15)17(18-2)21-16/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)
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30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50019663
PNG
(CHEMBL3286561)
Show SMILES CNc1nc(Cc2ccccc2)nc2CCNCCc12
Show InChI InChI=1S/C16H20N4/c1-17-16-13-7-9-18-10-8-14(13)19-15(20-16)11-12-5-3-2-4-6-12/h2-6,18H,7-11H2,1H3,(H,17,19,20)
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31n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50019662
PNG
(CHEMBL3286560)
Show SMILES COc1nc(Cc2ccccc2)nc2CCNCCc12
Show InChI InChI=1S/C16H19N3O/c1-20-16-13-7-9-17-10-8-14(13)18-15(19-16)11-12-5-3-2-4-6-12/h2-6,17H,7-11H2,1H3
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36n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50019691
PNG
(CHEMBL3286565)
Show SMILES CNc1nc(nc2CCNCCc12)C(C)c1ccccc1
Show InChI InChI=1S/C17H22N4/c1-12(13-6-4-3-5-7-13)16-20-15-9-11-19-10-8-14(15)17(18-2)21-16/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)
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38n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50346870
PNG
(CHEMBL1797647)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(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](CCCN=C(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](CCCN=C(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)=O
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



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant KDM1A expressed in Escherichia coli using H3K4me as substrate by peroxidase coupled enzyme assay


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50019692
PNG
(CHEMBL3286566)
Show SMILES CNc1nc(nc2CCNCCc12)C(C)(C)c1ccccc1
Show InChI InChI=1S/C18H24N4/c1-18(2,13-7-5-4-6-8-13)17-21-15-10-12-20-11-9-14(15)16(19-3)22-17/h4-8,20H,9-12H2,1-3H3,(H,19,21,22)
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50n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM113742
PNG
(N-[4-(2-Hydrazinylethyl)phenyl]-4-phenylbutanamide...)
Show SMILES NNCCc1ccc(NC(=O)CCCc2ccccc2)cc1
Show InChI InChI=1S/C18H23N3O/c19-20-14-13-16-9-11-17(12-10-16)21-18(22)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-12,20H,4,7-8,13-14,19H2,(H,21,22)
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59n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged KDM1A (unknown origin) expressed in Escherichia coli BL21-CodonPlus-(DE3)-RIPL cells using dimethyl-Lys-4 H3-21 as substrate...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50019695
PNG
(CHEMBL3286555)
Show SMILES CNc1nc(Cc2ccccc2)nc2[C@H](C)CNCCc12
Show InChI InChI=1S/C17H22N4/c1-12-11-19-9-8-14-16(12)20-15(21-17(14)18-2)10-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)/t12-/m1/s1
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80n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50342539
PNG
(2-(3-chlorobenzyl)-6,7,8,9-tetrahydro-5H-pyrimido[...)
Show SMILES Clc1cccc(Cc2ncc3CCNCCc3n2)c1
Show InChI InChI=1S/C15H16ClN3/c16-13-3-1-2-11(8-13)9-15-18-10-12-4-6-17-7-5-14(12)19-15/h1-3,8,10,17H,4-7,9H2
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84n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]meselurgine from human 5HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2715-20 (2011)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50019694
PNG
(CHEMBL3286554)
Show SMILES CNc1nc(nc2CCNCCc12)C1(CC1)c1ccccc1
Show InChI InChI=1S/C18H22N4/c1-19-16-14-7-11-20-12-8-15(14)21-17(22-16)18(9-10-18)13-5-3-2-4-6-13/h2-6,20H,7-12H2,1H3,(H,19,21,22)
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102n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158884
PNG
(CHEMBL3785550)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(N)=O
Show InChI InChI=1/C51H87N17O10/c1-29(2)26-36(46(75)67-40(30(3)4)48(77)62-34(19-12-24-60-51(56)57)43(72)63-35(16-8-9-21-52)49(78)68-25-13-20-39(68)41(53)70)64-45(74)37(27-31-14-6-5-7-15-31)65-47(76)38(28-69)66-44(73)33(18-11-23-59-50(54)55)61-42(71)32-17-10-22-58-32/h5-7,14-15,29-30,32-40,58,69H,8-13,16-28,52H2,1-4H3,(H2,53,70)(H,61,71)(H,62,77)(H,63,72)(H,64,74)(H,65,76)(H,66,73)(H,67,75)(H4,54,55,59)(H4,56,57,60)/t32-,33-,34-,35-,36-,37-,38-,39-,40-/s2
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140n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged KDM1A (171 to 836 residues) using H3K4me2 as substrate by peroxidase coupled enzyme assay


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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160n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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160n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]meselurgine from human 5HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2715-20 (2011)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50161646
PNG
((1R)-8-chloro-2,3,4,5-tetrahydro-1-methyl-1H-3-ben...)
Show SMILES C[C@H]1CNCCc2ccc(Cl)cc12
Show InChI InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1
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167n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]meselurgine from human 5HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2715-20 (2011)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158882
PNG
(CHEMBL3786209)
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)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1/C105H168N34O30/c1-54(2)45-66(127-87(153)67(46-56-19-6-5-7-20-56)129-93(159)73(52-141)133-86(152)61(25-14-40-119-104(113)114)121-83(149)59-23-12-38-117-59)91(157)136-82(55(3)4)98(164)123-62(26-15-41-120-105(115)116)85(151)125-64(22-9-11-37-107)100(166)138-43-17-29-77(138)97(163)135-74(53-142)94(160)132-71(50-81(147)148)101(167)139-44-18-28-76(139)96(162)130-69(48-79(109)145)89(155)122-60(24-13-39-118-103(111)112)84(150)124-63(21-8-10-36-106)99(165)137-42-16-27-75(137)95(161)131-70(49-80(110)146)90(156)128-68(47-57-30-32-58(143)33-31-57)88(154)134-72(51-140)92(158)126-65(102(168)169)34-35-78(108)144/h5-7,19-20,30-33,54-55,59-77,82,117,140-143H,8-18,21-29,34-53,106-107H2,1-4H3,(H2,108,144)(H2,109,145)(H2,110,146)(H,121,149)(H,122,155)(H,123,164)(H,124,150)(H,125,151)(H,126,158)(H,127,153)(H,128,156)(H,129,159)(H,130,162)(H,131,161)(H,132,160)(H,133,152)(H,134,154)(H,135,163)(H,136,157)(H,147,148)(H,168,169)(H4,111,112,118)(H4,113,114,119)(H4,115,116,120)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,82-/s2
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210n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged KDM1A (171 to 836 residues) using H3K4me2 as substrate by peroxidase coupled enzyme assay


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50019674
PNG
(CHEMBL3286563)
Show SMILES CN(C)c1nc(Cc2ccccc2)nc2CCNCCc12
Show InChI InChI=1S/C17H22N4/c1-21(2)17-14-8-10-18-11-9-15(14)19-16(20-17)12-13-6-4-3-5-7-13/h3-7,18H,8-12H2,1-2H3
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233n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158883
PNG
(CHEMBL3785964)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
Show InChI InChI=1/C106H182N36O25/c1-56(2)49-72(133-92(157)73(50-61-25-11-10-12-26-61)125-79(148)52-124-85(150)66(32-21-45-121-104(113)114)127-86(151)65-31-20-43-119-65)94(159)139-81(58(5)6)100(165)132-69(29-15-18-42-109)88(153)129-70(33-22-46-122-105(115)116)90(155)135-75(53-143)95(160)131-67(27-13-16-40-107)87(152)128-68(28-14-17-41-108)89(154)136-77(55-145)97(162)141-83(60(9)146)102(167)142-48-24-35-78(142)98(163)140-82(59(7)8)101(166)137-76(54-144)96(161)134-74(51-62-36-38-63(147)39-37-62)93(158)130-71(34-23-47-123-106(117)118)91(156)138-80(57(3)4)99(164)126-64(84(110)149)30-19-44-120-103(111)112/h10-12,25-26,36-39,56-60,64-78,80-83,119,143-147H,13-24,27-35,40-55,107-109H2,1-9H3,(H2,110,149)(H,124,150)(H,125,148)(H,126,164)(H,127,151)(H,128,152)(H,129,153)(H,130,158)(H,131,160)(H,132,165)(H,133,157)(H,134,161)(H,135,155)(H,136,154)(H,137,166)(H,138,156)(H,139,159)(H,140,163)(H,141,162)(H4,111,112,120)(H4,113,114,121)(H4,115,116,122)(H4,117,118,123)/t60-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,80+,81+,82+,83+/s2
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240n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged KDM1A (171 to 836 residues) using H3K4me2 as substrate by peroxidase coupled enzyme assay


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50342547
PNG
(2-(3-methylbenzyl)-6,7,8,9-tetrahydro-5H-pyrimido[...)
Show SMILES Cc1cccc(Cc2ncc3CCNCCc3n2)c1
Show InChI InChI=1S/C16H19N3/c1-12-3-2-4-13(9-12)10-16-18-11-14-5-7-17-8-6-15(14)19-16/h2-4,9,11,17H,5-8,10H2,1H3
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244n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]meselurgine from human 5HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2715-20 (2011)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50158852
PNG
(CHEMBL3785340)
Show SMILES [I-].CCCCCC[n+]1ccc(\C=C\c2ccc(cc2)N(C)C)cc1
Show InChI InChI=1S/C21H29N2.HI/c1-4-5-6-7-16-23-17-14-20(15-18-23)9-8-19-10-12-21(13-11-19)22(2)3;/h8-15,17-18H,4-7,16H2,1-3H3;1H/q+1;/p-1
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280n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant His6-tagged KDM2A (1 to 517 residues) (unknown origin) expressed in Escherichia coli BL21 cells using methylsta...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50342548
PNG
(2-(2-methylbenzyl)-6,7,8,9-tetrahydro-5H-pyrimido[...)
Show SMILES Cc1ccccc1Cc1ncc2CCNCCc2n1
Show InChI InChI=1S/C16H19N3/c1-12-4-2-3-5-13(12)10-16-18-11-14-6-8-17-9-7-15(14)19-16/h2-5,11,17H,6-10H2,1H3
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305n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]meselurgine from human 5HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2715-20 (2011)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50342544
PNG
(2-(3-(trifluoromethyl)benzyl)-6,7,8,9-tetrahydro-5...)
Show SMILES FC(F)(F)c1cccc(Cc2ncc3CCNCCc3n2)c1
Show InChI InChI=1S/C16H16F3N3/c17-16(18,19)13-3-1-2-11(8-13)9-15-21-10-12-4-6-20-7-5-14(12)22-15/h1-3,8,10,20H,4-7,9H2
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308n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]meselurgine from human 5HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2715-20 (2011)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 4A


(Homo sapiens (Human))
BDBM50158852
PNG
(CHEMBL3785340)
Show SMILES [I-].CCCCCC[n+]1ccc(\C=C\c2ccc(cc2)N(C)C)cc1
Show InChI InChI=1S/C21H29N2.HI/c1-4-5-6-7-16-23-17-14-20(15-18-23)9-8-19-10-12-21(13-11-19)22(2)3;/h8-15,17-18H,4-7,16H2,1-3H3;1H/q+1;/p-1
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420n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant His6-tagged KDM4A (1 to 359 residues) (unknown origin) expressed in Escherichia coli BL21 cells using methylsta...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50158851
PNG
(CHEMBL3786265)
Show SMILES [I-].CN(C)c1ccc(\C=C\c2cc[n+](Cc3ccc(F)cc3)cc2)cc1
Show InChI InChI=1S/C22H22FN2.HI/c1-24(2)22-11-7-18(8-12-22)3-4-19-13-15-25(16-14-19)17-20-5-9-21(23)10-6-20;/h3-16H,17H2,1-2H3;1H/q+1;/p-1
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420n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant His6-tagged KDM2A (1 to 517 residues) (unknown origin) expressed in Escherichia coli BL21 cells using methylsta...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50342549
PNG
(2-(4-fluorobenzyl)-6,7,8,9-tetrahydro-5H-pyrimido[...)
Show SMILES Fc1ccc(Cc2ncc3CCNCCc3n2)cc1
Show InChI InChI=1S/C15H16FN3/c16-13-3-1-11(2-4-13)9-15-18-10-12-5-7-17-8-6-14(12)19-15/h1-4,10,17H,5-9H2
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470n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]meselurgine from human 5HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2715-20 (2011)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 4A


(Homo sapiens (Human))
BDBM50158851
PNG
(CHEMBL3786265)
Show SMILES [I-].CN(C)c1ccc(\C=C\c2cc[n+](Cc3ccc(F)cc3)cc2)cc1
Show InChI InChI=1S/C22H22FN2.HI/c1-24(2)22-11-7-18(8-12-22)3-4-19-13-15-25(16-14-19)17-20-5-9-21(23)10-6-20;/h3-16H,17H2,1-2H3;1H/q+1;/p-1
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520n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant His6-tagged KDM4A (1 to 359 residues) (unknown origin) expressed in Escherichia coli BL21 cells using methylsta...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50019661
PNG
(CHEMBL3286559)
Show SMILES Nc1nc(Cc2ccccc2)nc2CCNCCc12
Show InChI InChI=1S/C15H18N4/c16-15-12-6-8-17-9-7-13(12)18-14(19-15)10-11-4-2-1-3-5-11/h1-5,17H,6-10H2,(H2,16,18,19)
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958n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50158853
PNG
(CHEMBL3786188)
Show SMILES Cc1ccc(cc1)N1N=C(SC11SCC(=O)N1c1ccccc1)C(=O)c1ccccc1
Show InChI InChI=1/C24H19N3O2S2/c1-17-12-14-20(15-13-17)27-24(26(21(28)16-30-24)19-10-6-3-7-11-19)31-23(25-27)22(29)18-8-4-2-5-9-18/h2-15H,16H2,1H3
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1.50E+3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant His6-tagged KDM2A (1 to 517 residues) (unknown origin) expressed in Escherichia coli BL21 cells using methylsta...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158869
PNG
(CHEMBL3786182)
Show SMILES OC(=O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
Show InChI InChI=1/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+/s2
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1.70E+3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of KDM1A (unknown origin) by peroxidase coupled assay


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158881
PNG
(CHEMBL3785549)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
Show InChI InChI=1/C94H173N37O27/c1-46(2)42-63(85(152)114-48(4)73(102)140)126-82(149)61(30-32-66(100)136)122-77(144)55(23-11-15-35-96)120-80(147)59(27-19-39-110-93(105)106)124-87(154)65-29-21-41-131(65)91(158)50(6)116-76(143)54(22-10-14-34-95)117-69(139)44-112-68(138)43-113-88(155)70(51(7)133)128-86(153)64(45-132)127-81(148)56(24-12-16-36-97)121-79(146)58(26-18-38-109-92(103)104)119-75(142)49(5)115-89(156)71(52(8)134)129-84(151)62(31-33-67(101)137)123-78(145)57(25-13-17-37-98)125-90(157)72(53(9)135)130-83(150)60(118-74(141)47(3)99)28-20-40-111-94(107)108/h46-65,70-72,132-135H,10-45,95-99H2,1-9H3,(H2,100,136)(H2,101,137)(H2,102,140)(H,112,138)(H,113,155)(H,114,152)(H,115,156)(H,116,143)(H,117,139)(H,118,141)(H,119,142)(H,120,147)(H,121,146)(H,122,144)(H,123,145)(H,124,154)(H,125,157)(H,126,149)(H,127,148)(H,128,153)(H,129,151)(H,130,150)(H4,103,104,109)(H4,105,106,110)(H4,107,108,111)/t47-,48-,49-,50-,51+,52+,53+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,70-,71-,72-/s2
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1.80E+3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant KDM1A expressed in Escherichia coli using H3K4me as substrate by peroxidase coupled enzyme assay


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 2C (5-HT2C)


(Homo sapiens (human))
BDBM50342545
PNG
(2-(2-chlorobenzyl)-6,7,8,9-tetrahydro-5H-pyrimido[...)
Show SMILES Clc1ccccc1Cc1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H16ClN3/c16-13-4-2-1-3-11(13)9-15-18-10-12-5-7-17-8-6-14(12)19-15/h1-4,10,17H,5-9H2
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1.85E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]meselurgine from human 5HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2715-20 (2011)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 4A


(Homo sapiens (Human))
BDBM50158850
PNG
(CHEMBL3785434)
Show SMILES NNC(=O)Cc1nnn[nH]1
Show InChI InChI=1S/C3H6N6O/c4-5-3(10)1-2-6-8-9-7-2/h1,4H2,(H,5,10)(H,6,7,8,9)
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1.94E+3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Competitive inhibition of human KDM4A (1 to 359 residues) expressed in competent Escherichia coli BL21-CodonPlus-RIL cells using 2-oxoglutarate as su...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50395076
PNG
(CHEMBL2164243)
Show SMILES CN(C)NC(=O)CCC(O)=O
Show InChI InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
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1.97E+3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Competitive inhibition of human KDM2A expressed in Escherichia coli using 2-oxoglutarate by enzyme kinetic assay


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158886
PNG
(CHEMBL3787012)
Show SMILES CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1/C30H56N10O7S/c1-16(2)14-21(28(46)40-23(17(3)4)24(31)42)38-27(45)20(10-13-48-5)37-29(47)22(15-41)39-26(44)19(9-7-12-35-30(32)33)36-25(43)18-8-6-11-34-18/h16-23,34,41H,6-15H2,1-5H3,(H2,31,42)(H,36,43)(H,37,47)(H,38,45)(H,39,44)(H,40,46)(H4,32,33,35)/t18-,19-,20-,21-,22-,23-/s2
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2.60E+3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged KDM1A (171 to 836 residues) using H3K4me2 as substrate by peroxidase coupled enzyme assay


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 4A


(Homo sapiens (Human))
BDBM50158853
PNG
(CHEMBL3786188)
Show SMILES Cc1ccc(cc1)N1N=C(SC11SCC(=O)N1c1ccccc1)C(=O)c1ccccc1
Show InChI InChI=1/C24H19N3O2S2/c1-17-12-14-20(15-13-17)27-24(26(21(28)16-30-24)19-10-6-3-7-11-19)31-23(25-27)22(29)18-8-4-2-5-9-18/h2-15H,16H2,1H3
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3.02E+3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant His6-tagged KDM4A (1 to 359 residues) (unknown origin) expressed in Escherichia coli BL21 cells using methylsta...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Serotonin 3 (5-HT3) receptor


(Homo sapiens (Human))
BDBM50301291
PNG
(4-Benzyl-2-methyl-7,8,9,10-tetrahyd ro-6H-1,3,3a,5...)
Show SMILES Cc1nc2c3CCNCCc3nc(Cc3ccccc3)n2n1
Show InChI InChI=1S/C17H19N5/c1-12-19-17-14-7-9-18-10-8-15(14)20-16(22(17)21-12)11-13-5-3-2-4-6-13/h2-6,18H,7-11H2,1H3
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3.70E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of 5HT3 receptor


Bioorg Med Chem Lett 19: 4999-5003 (2009)

More data for this
Ligand-Target Pair
Adrenergic beta-2 receptor (beta2)


(Homo sapiens (Human))
BDBM50301291
PNG
(4-Benzyl-2-methyl-7,8,9,10-tetrahyd ro-6H-1,3,3a,5...)
Show SMILES Cc1nc2c3CCNCCc3nc(Cc3ccccc3)n2n1
Show InChI InChI=1S/C17H19N5/c1-12-19-17-14-7-9-18-10-8-15(14)20-16(22(17)21-12)11-13-5-3-2-4-6-13/h2-6,18H,7-11H2,1H3
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7.60E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of beta2 adrenergic receptor


Bioorg Med Chem Lett 19: 4999-5003 (2009)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158887
PNG
(CHEMBL3786042)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(N)=O
Show InChI InChI=1/C37H60N12O10/c1-19(2)28(30(39)53)48-36(59)29(20(3)51)49-33(56)24(13-14-27(38)52)45-34(57)25(17-21-9-5-4-6-10-21)46-35(58)26(18-50)47-32(55)23(12-8-16-43-37(40)41)44-31(54)22-11-7-15-42-22/h4-6,9-10,19-20,22-26,28-29,42,50-51H,7-8,11-18H2,1-3H3,(H2,38,52)(H2,39,53)(H,44,54)(H,45,57)(H,46,58)(H,47,55)(H,48,59)(H,49,56)(H4,40,41,43)/t20-,22+,23+,24+,25+,26+,28+,29+/s2
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8.00E+3n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged KDM1A (171 to 836 residues) using H3K4me2 as substrate by peroxidase coupled enzyme assay


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM50301291
PNG
(4-Benzyl-2-methyl-7,8,9,10-tetrahyd ro-6H-1,3,3a,5...)
Show SMILES Cc1nc2c3CCNCCc3nc(Cc3ccccc3)n2n1
Show InChI InChI=1S/C17H19N5/c1-12-19-17-14-7-9-18-10-8-15(14)20-16(22(17)21-12)11-13-5-3-2-4-6-13/h2-6,18H,7-11H2,1H3
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8.20E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of muscarinic receptor 3


Bioorg Med Chem Lett 19: 4999-5003 (2009)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50301291
PNG
(4-Benzyl-2-methyl-7,8,9,10-tetrahyd ro-6H-1,3,3a,5...)
Show SMILES Cc1nc2c3CCNCCc3nc(Cc3ccccc3)n2n1
Show InChI InChI=1S/C17H19N5/c1-12-19-17-14-7-9-18-10-8-15(14)20-16(22(17)21-12)11-13-5-3-2-4-6-13/h2-6,18H,7-11H2,1H3
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>2.20E+4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of dofrtilide from human ERG channel


Bioorg Med Chem Lett 19: 4999-5003 (2009)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158885
PNG
(CHEMBL3787118)
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(N)=O
Show InChI InChI=1/C34H56N10O7/c1-19(2)16-24(32(50)44-27(20(3)4)28(35)46)41-31(49)25(17-21-10-6-5-7-11-21)42-33(51)26(18-45)43-30(48)23(13-9-15-39-34(36)37)40-29(47)22-12-8-14-38-22/h5-7,10-11,19-20,22-27,38,45H,8-9,12-18H2,1-4H3,(H2,35,46)(H,40,47)(H,41,49)(H,42,51)(H,43,48)(H,44,50)(H4,36,37,39)/t22-,23-,24-,25-,26-,27-/s2
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2.84E+4n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged KDM1A (171 to 836 residues) using H3K4me2 as substrate by peroxidase coupled enzyme assay


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 2A


(Homo sapiens)
BDBM50395076
PNG
(CHEMBL2164243)
Show SMILES CN(C)NC(=O)CCC(O)=O
Show InChI InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
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8.50E+4n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Mixed type inhibition of human KDM2A expressed in Escherichia coli assessed inhibition constant for compound-enzyme-substrate complex using methyl ly...


J Med Chem 55: 6639-43 (2012)

More data for this
Ligand-Target Pair
Histone demethylase JARID1A


(Homo sapiens (Human))
BDBM50158832
PNG
(CHEMBL3786038)
Show SMILES CCc1c(C)[nH]c2c(cnn2c1=O)-c1cnn(c1)-c1cc(CO)ccn1
Show InChI InChI=1S/C18H18N6O2/c1-3-14-11(2)22-17-15(8-21-24(17)18(14)26)13-7-20-23(9-13)16-6-12(10-25)4-5-19-16/h4-9,22,25H,3,10H2,1-2H3
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n/an/a 2.30n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length FLAG-tagged KDM5A (unknown origin) expressed in sf9 cells using biotin-H3K4me3 (1 to 21 residues as substrate p...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM191598
PNG
(2-(((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-ox...)
Show SMILES CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(O)=O
Show InChI InChI=1S/C15H24N4O3/c1-4-19(8-7-18(2)3)14(20)11-16-10-13-9-12(15(21)22)5-6-17-13/h5-6,9,16H,4,7-8,10-11H2,1-3H3,(H,21,22)
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n/an/a 4n/an/an/an/an/an/a



University of Oxford



Assay Description
The demethylase AlphaScreen assay was performed in 384-well plate format using white proxiplates (PerkinElmer), and transfer of compound (100 nl) was...


Nat Chem Biol 12: 539-45 (2016)

More data for this
Ligand-Target Pair
LSD1/CoREST complex


(Homo sapiens (Human))
BDBM50158870
PNG
(CHEMBL3787230)
Show SMILES C(N[C@@H]1C[C@H]1c1ccccc1)C1CCNCC1
Show InChI InChI=1/C15H22N2/c1-2-4-13(5-3-1)14-10-15(14)17-11-12-6-8-16-9-7-12/h1-5,12,14-17H,6-11H2/t14-,15+/s2
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n/an/a 5n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged KDM1A (172 to 833 residues) expressed in Escherichia coli C43(DE3) pLysS cells using biotin-H3K4me as subs...


J Med Chem 59: 1308-29 (2016)

More data for this
Ligand-Target Pair
Lysine-specific demethylase 5B (KDM5Flag-5B-FL)


(Homo sapiens (Human))
BDBM191598
PNG
(2-(((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-ox...)
Show SMILES CCN(CCN(C)C)C(=O)CNCc1cc(ccn1)C(O)=O
Show InChI InChI=1S/C15H24N4O3/c1-4-19(8-7-18(2)3)14(20)11-16-10-13-9-12(15(21)22)5-6-17-13/h5-6,9,16H,4,7-8,10-11H2,1-3H3,(H,21,22)
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n/an/a 6n/an/an/an/an/an/a



University of Oxford





Cell Chem Biol 24: 371-380 (2017)

More data for this
Ligand-Target Pair
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