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Compile Data Set for Download or QSAR

Found 1155 hits with Last Name = 'herr' and Initial = 'm'   
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
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365592
PNG
(CHEMBL1957805)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2cccc3ccnn23)c(F)c1
Show InChI InChI=1S/C20H20F2N4O/c21-16-5-4-15(18(22)14-16)7-9-24-10-12-25(13-11-24)20(27)19-3-1-2-17-6-8-23-26(17)19/h1-6,8,14H,7,9-13H2
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0.400n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50324540
PNG
(CHEMBL1215661 | Pruvanserin)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2cccc3c(c[nH]c23)C#N)cc1
Show InChI InChI=1S/C22H21FN4O/c23-18-6-4-16(5-7-18)8-9-26-10-12-27(13-11-26)22(28)20-3-1-2-19-17(14-24)15-25-21(19)20/h1-7,15,25H,8-13H2
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0.480n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


J Med Chem 53: 5696-706 (2010)


Article DOI: 10.1021/jm100479q
BindingDB Entry DOI: 10.7270/Q2CV4HZX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50324541
PNG
(1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxyp...)
Show SMILES COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C |(4.32,-10.34,;4.33,-11.88,;3,-12.66,;1.65,-11.89,;.32,-12.66,;.33,-14.2,;-1,-14.97,;-2.33,-14.2,;-2.34,-12.66,;-3.67,-14.97,;-5,-14.21,;-6.34,-14.98,;-7.67,-14.21,;-7.67,-12.66,;-9.01,-11.89,;-6.34,-11.89,;-5.01,-12.66,;-3.68,-11.88,;1.67,-14.97,;3,-14.2,;4.33,-14.97,;4.09,-16.48,;2.72,-17.18,;5.46,-17.18,;6.55,-16.08,;5.84,-14.71,;6.54,-13.34,)|
Show InChI InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)
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0.510n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


J Med Chem 53: 5696-706 (2010)


Article DOI: 10.1021/jm100479q
BindingDB Entry DOI: 10.7270/Q2CV4HZX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365589
PNG
(CHEMBL1957802)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2nn3ccccc3c2Cl)c(F)c1
Show InChI InChI=1S/C20H19ClF2N4O/c21-18-17-3-1-2-7-27(17)24-19(18)20(28)26-11-9-25(10-12-26)8-6-14-4-5-15(22)13-16(14)23/h1-5,7,13H,6,8-12H2
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0.600n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365586
PNG
(CHEMBL1957801)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2nn3ccccc3c2Br)c(F)c1
Show InChI InChI=1S/C20H19BrF2N4O/c21-18-17-3-1-2-7-27(17)24-19(18)20(28)26-11-9-25(10-12-26)8-6-14-4-5-15(22)13-16(14)23/h1-5,7,13H,6,8-12H2
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0.800n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50324551
PNG
((4-Bromo-1-methyl-1H-pyrazol-3-yl)-{4-[2-(2,4-difl...)
Show SMILES Cn1cc(Br)c(n1)C(=O)N1CCN(CCc2ccc(F)cc2F)CC1
Show InChI InChI=1S/C17H19BrF2N4O/c1-22-11-14(18)16(21-22)17(25)24-8-6-23(7-9-24)5-4-12-2-3-13(19)10-15(12)20/h2-3,10-11H,4-9H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50324551
PNG
((4-Bromo-1-methyl-1H-pyrazol-3-yl)-{4-[2-(2,4-difl...)
Show SMILES Cn1cc(Br)c(n1)C(=O)N1CCN(CCc2ccc(F)cc2F)CC1
Show InChI InChI=1S/C17H19BrF2N4O/c1-22-11-14(18)16(21-22)17(25)24-8-6-23(7-9-24)5-4-12-2-3-13(19)10-15(12)20/h2-3,10-11H,4-9H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


J Med Chem 53: 5696-706 (2010)


Article DOI: 10.1021/jm100479q
BindingDB Entry DOI: 10.7270/Q2CV4HZX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365595
PNG
(CHEMBL1957812)
Show SMILES Nc1cccc2nc(cn12)C(=O)N1CCN(CCc2ccc(F)cc2F)CC1
Show InChI InChI=1S/C20H21F2N5O/c21-15-5-4-14(16(22)12-15)6-7-25-8-10-26(11-9-25)20(28)17-13-27-18(23)2-1-3-19(27)24-17/h1-5,12-13H,6-11,23H2
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1.40n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365590
PNG
(CHEMBL1957818)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2cccn3cc(Cl)nc23)c(F)c1
Show InChI InChI=1S/C20H19ClF2N4O/c21-18-13-27-6-1-2-16(19(27)24-18)20(28)26-10-8-25(9-11-26)7-5-14-3-4-15(22)12-17(14)23/h1-4,6,12-13H,5,7-11H2
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1.5n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365585
PNG
(CHEMBL1957816)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2cccn3ccnc23)c(F)c1
Show InChI InChI=1S/C20H20F2N4O/c21-16-4-3-15(18(22)14-16)5-8-24-10-12-26(13-11-24)20(27)17-2-1-7-25-9-6-23-19(17)25/h1-4,6-7,9,14H,5,8,10-13H2
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1.60n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365581
PNG
(CHEMBL1957817)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2cccn3cc(Br)nc23)c(F)c1
Show InChI InChI=1S/C20H19BrF2N4O/c21-18-13-27-6-1-2-16(19(27)24-18)20(28)26-10-8-25(9-11-26)7-5-14-3-4-15(22)12-17(14)23/h1-4,6,12-13H,5,7-11H2
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1.70n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365579
PNG
(CHEMBL1957814)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2cnc3ccccn23)c(F)c1
Show InChI InChI=1S/C20H20F2N4O/c21-16-5-4-15(17(22)13-16)6-8-24-9-11-25(12-10-24)20(27)18-14-23-19-3-1-2-7-26(18)19/h1-5,7,13-14H,6,8-12H2
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1.70n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365591
PNG
(CHEMBL1957803)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2cnn3ccccc23)c(F)c1
Show InChI InChI=1S/C20H20F2N4O/c21-16-5-4-15(18(22)13-16)6-8-24-9-11-25(12-10-24)20(27)17-14-23-26-7-2-1-3-19(17)26/h1-5,7,13-14H,6,8-12H2
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1.80n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365583
PNG
(CHEMBL1957811)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2nc3ccccn3c2Br)c(F)c1
Show InChI InChI=1S/C20H19BrF2N4O/c21-19-18(24-17-3-1-2-7-27(17)19)20(28)26-11-9-25(10-12-26)8-6-14-4-5-15(22)13-16(14)23/h1-5,7,13H,6,8-12H2
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1.90n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50324542
PNG
(2-[4-(4-Chloro-1-methyl-1H-pyrazole-3-carbonyl)pip...)
Show SMILES Cn1cc(Cl)c(n1)C(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C17H18ClFN4O2/c1-21-10-14(18)16(20-21)17(25)23-8-6-22(7-9-23)11-15(24)12-2-4-13(19)5-3-12/h2-5,10H,6-9,11H2,1H3
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2.40n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals.

Curated by ChEMBL


Assay Description
Binding affinity to rat 5HT2A receptor


J Med Chem 53: 5696-706 (2010)


Article DOI: 10.1021/jm100479q
BindingDB Entry DOI: 10.7270/Q2CV4HZX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365580
PNG
(CHEMBL1957808)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2cc3CCCCn3n2)c(F)c1
Show InChI InChI=1S/C20H24F2N4O/c21-16-5-4-15(18(22)13-16)6-8-24-9-11-25(12-10-24)20(27)19-14-17-3-1-2-7-26(17)23-19/h4-5,13-14H,1-3,6-12H2
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2.60n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50324567
PNG
(2-[4-(4-Chloro-1-ethyl-1H-pyrazole-3-carbonyl)pipe...)
Show SMILES CCn1cc(Cl)c(n1)C(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C18H20ClFN4O2/c1-2-24-11-15(19)17(21-24)18(26)23-9-7-22(8-10-23)12-16(25)13-3-5-14(20)6-4-13/h3-6,11H,2,7-10,12H2,1H3
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2.60n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


J Med Chem 53: 5696-706 (2010)


Article DOI: 10.1021/jm100479q
BindingDB Entry DOI: 10.7270/Q2CV4HZX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Canis familiaris)
BDBM50324542
PNG
(2-[4-(4-Chloro-1-methyl-1H-pyrazole-3-carbonyl)pip...)
Show SMILES Cn1cc(Cl)c(n1)C(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C17H18ClFN4O2/c1-21-10-14(18)16(20-21)17(25)23-8-6-22(7-9-23)11-15(24)12-2-4-13(19)5-3-12/h2-5,10H,6-9,11H2,1H3
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2.70n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals.

Curated by ChEMBL


Assay Description
Binding affinity to dog 5HT2A receptor


J Med Chem 53: 5696-706 (2010)


Article DOI: 10.1021/jm100479q
BindingDB Entry DOI: 10.7270/Q2CV4HZX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365593
PNG
(CHEMBL1957813)
Show SMILES Nc1cccn2cc(nc12)C(=O)N1CCN(CCc2ccc(F)cc2F)CC1
Show InChI InChI=1S/C20H21F2N5O/c21-15-4-3-14(16(22)12-15)5-7-25-8-10-26(11-9-25)20(28)18-13-27-6-1-2-17(23)19(27)24-18/h1-4,6,12-13H,5,7-11,23H2
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2.70n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365574
PNG
(CHEMBL1957819)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2cccn3cc(nc23)C#N)c(F)c1
Show InChI InChI=1S/C21H19F2N5O/c22-16-4-3-15(19(23)12-16)5-7-26-8-10-27(11-9-26)21(29)18-2-1-6-28-14-17(13-24)25-20(18)28/h1-4,6,12,14H,5,7-11H2
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2.80n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)
BDBM50008294
PNG
(2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
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3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase of E. coli (Ki)


J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365577
PNG
(CHEMBL1957815)
Show SMILES Cc1nc2ccccn2c1C(=O)N1CCN(CCc2ccc(F)cc2F)CC1
Show InChI InChI=1S/C21H22F2N4O/c1-15-20(27-8-3-2-4-19(27)24-15)21(28)26-12-10-25(11-13-26)9-7-16-5-6-17(22)14-18(16)23/h2-6,8,14H,7,9-13H2,1H3
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3.5n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50324545
PNG
((4-Bromo-1-methyl-1Hpyrazol-3-yl)-{4-[2-(4-fluorop...)
Show SMILES Cn1cc(Br)c(n1)C(=O)N1CCN(CCc2ccc(F)cc2)CC1
Show InChI InChI=1S/C17H20BrFN4O/c1-21-12-15(18)16(20-21)17(24)23-10-8-22(9-11-23)7-6-13-2-4-14(19)5-3-13/h2-5,12H,6-11H2,1H3
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3.60n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


J Med Chem 53: 5696-706 (2010)


Article DOI: 10.1021/jm100479q
BindingDB Entry DOI: 10.7270/Q2CV4HZX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365594
PNG
(CHEMBL1957821)
Show SMILES Cc1cc(C)n2ccnc2c1C(=O)N1CCN(CCc2ccc(F)cc2F)CC1
Show InChI InChI=1S/C22H24F2N4O/c1-15-13-16(2)28-8-6-25-21(28)20(15)22(29)27-11-9-26(10-12-27)7-5-17-3-4-18(23)14-19(17)24/h3-4,6,8,13-14H,5,7,9-12H2,1-2H3
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3.60n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50324542
PNG
(2-[4-(4-Chloro-1-methyl-1H-pyrazole-3-carbonyl)pip...)
Show SMILES Cn1cc(Cl)c(n1)C(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C17H18ClFN4O2/c1-21-10-14(18)16(20-21)17(25)23-8-6-22(7-9-23)11-15(24)12-2-4-13(19)5-3-12/h2-5,10H,6-9,11H2,1H3
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3.70n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


J Med Chem 53: 5696-706 (2010)


Article DOI: 10.1021/jm100479q
BindingDB Entry DOI: 10.7270/Q2CV4HZX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365578
PNG
(CHEMBL1957807)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2cnn3cccnc23)c(F)c1
Show InChI InChI=1S/C19H19F2N5O/c20-15-3-2-14(17(21)12-15)4-7-24-8-10-25(11-9-24)19(27)16-13-23-26-6-1-5-22-18(16)26/h1-3,5-6,12-13H,4,7-11H2
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3.80n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50324554
PNG
(2-[4-(4-Bromo-1-methyl-1H-pyrazole-3-carbonyl)pipe...)
Show SMILES Cn1cc(Br)c(n1)C(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C17H18BrFN4O2/c1-21-10-14(18)16(20-21)17(25)23-8-6-22(7-9-23)11-15(24)12-2-4-13(19)5-3-12/h2-5,10H,6-9,11H2,1H3
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3.90n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


J Med Chem 53: 5696-706 (2010)


Article DOI: 10.1021/jm100479q
BindingDB Entry DOI: 10.7270/Q2CV4HZX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365582
PNG
(CHEMBL1957810)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2cn3ccccc3n2)c(F)c1
Show InChI InChI=1S/C20H20F2N4O/c21-16-5-4-15(17(22)13-16)6-8-24-9-11-25(12-10-24)20(27)18-14-26-7-2-1-3-19(26)23-18/h1-5,7,13-14H,6,8-12H2
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4.30n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50324570
PNG
(1-(4-Fluorophenyl)-2-[4-(4-iodo-1-methyl-1H-pyrazo...)
Show SMILES Cn1cc(I)c(n1)C(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C17H18FIN4O2/c1-21-10-14(19)16(20-21)17(25)23-8-6-22(7-9-23)11-15(24)12-2-4-13(18)5-3-12/h2-5,10H,6-9,11H2,1H3
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4.5n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


J Med Chem 53: 5696-706 (2010)


Article DOI: 10.1021/jm100479q
BindingDB Entry DOI: 10.7270/Q2CV4HZX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50324563
PNG
(2-[4-(4-Bromo-5-methyl-1H-pyrazole-3-carbonyl)pipe...)
Show SMILES Cc1n[nH]c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)c1Br
Show InChI InChI=1S/C17H18BrFN4O2/c1-11-15(18)16(21-20-11)17(25)23-8-6-22(7-9-23)10-14(24)12-2-4-13(19)5-3-12/h2-5H,6-10H2,1H3,(H,20,21)
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4.60n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


J Med Chem 53: 5696-706 (2010)


Article DOI: 10.1021/jm100479q
BindingDB Entry DOI: 10.7270/Q2CV4HZX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50324562
PNG
(2-[4-(4-Bromo-1,5-dimethyl-1H-pyrazole-3-carbonyl)...)
Show SMILES Cc1c(Br)c(nn1C)C(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C18H20BrFN4O2/c1-12-16(19)17(21-22(12)2)18(26)24-9-7-23(8-10-24)11-15(25)13-3-5-14(20)6-4-13/h3-6H,7-11H2,1-2H3
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4.60n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


J Med Chem 53: 5696-706 (2010)


Article DOI: 10.1021/jm100479q
BindingDB Entry DOI: 10.7270/Q2CV4HZX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)
BDBM50012244
PNG
(2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)
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4.80n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase of E. coli (Ki)


J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365587
PNG
(CHEMBL1957820)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2cc(Br)cn3ccnc23)c(F)c1
Show InChI InChI=1S/C20H19BrF2N4O/c21-15-11-17(19-24-4-6-27(19)13-15)20(28)26-9-7-25(8-10-26)5-3-14-1-2-16(22)12-18(14)23/h1-2,4,6,11-13H,3,5,7-10H2
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5n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365576
PNG
(CHEMBL1957806)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2cc3ncccn3n2)c(F)c1
Show InChI InChI=1S/C19H19F2N5O/c20-15-3-2-14(16(21)12-15)4-7-24-8-10-25(11-9-24)19(27)17-13-18-22-5-1-6-26(18)23-17/h1-3,5-6,12-13H,4,7-11H2
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5.60n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365588
PNG
(CHEMBL1957800)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2cc3ccccn3n2)c(F)c1
Show InChI InChI=1S/C20H20F2N4O/c21-16-5-4-15(18(22)13-16)6-8-24-9-11-25(12-10-24)20(27)19-14-17-3-1-2-7-26(17)23-19/h1-5,7,13-14H,6,8-12H2
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5.70n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365584
PNG
(CHEMBL1957804)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2cnn3cc(Cl)ccc23)c(F)c1
Show InChI InChI=1S/C20H19ClF2N4O/c21-15-2-4-19-17(12-24-27(19)13-15)20(28)26-9-7-25(8-10-26)6-5-14-1-3-16(22)11-18(14)23/h1-4,11-13H,5-10H2
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5.90n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50398061
PNG
(CHEMBL2181928)
Show SMILES C[C@@H]1CN([C@@H](CO1)c1ccccc1)c1ccc2OCC(=O)Nc2n1 |r|
Show InChI InChI=1S/C18H19N3O3/c1-12-9-21(14(10-23-12)13-5-3-2-4-6-13)16-8-7-15-18(19-16)20-17(22)11-24-15/h2-8,12,14H,9-11H2,1H3,(H,19,20,22)/t12-,14+/m1/s1
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6.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1086-1097 (2018)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50054539
PNG
(CHEMBL3323088)
Show SMILES CN1CC(c2ccc(F)cc2)c2ccc(C)cc2C1
Show InChI InChI=1/C17H18FN/c1-12-3-8-16-14(9-12)10-19(2)11-17(16)13-4-6-15(18)7-5-13/h3-9,17H,10-11H2,1-2H3
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7.60n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50012244
PNG
(2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)
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8.5n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (Ki)


J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50324565
PNG
(2-[4-(1,5-Dimethyl-1H-pyrazole-3-carbonyl)piperazi...)
Show SMILES Cc1cc(nn1C)C(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C18H21FN4O2/c1-13-11-16(20-21(13)2)18(25)23-9-7-22(8-10-23)12-17(24)14-3-5-15(19)6-4-14/h3-6,11H,7-10,12H2,1-2H3
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8.5n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


J Med Chem 53: 5696-706 (2010)


Article DOI: 10.1021/jm100479q
BindingDB Entry DOI: 10.7270/Q2CV4HZX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50324566
PNG
(2-[4-(1-tert-Butyl-5-methyl-1H-pyrazole-3-carbonyl...)
Show SMILES Cc1cc(nn1C(C)(C)C)C(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C21H27FN4O2/c1-15-13-18(23-26(15)21(2,3)4)20(28)25-11-9-24(10-12-25)14-19(27)16-5-7-17(22)8-6-16/h5-8,13H,9-12,14H2,1-4H3
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9.30n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


J Med Chem 53: 5696-706 (2010)


Article DOI: 10.1021/jm100479q
BindingDB Entry DOI: 10.7270/Q2CV4HZX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50324571
PNG
(1-(4-Fluorophenyl)-2-[4-(5-methyl-2-phenyl-2H-pyra...)
Show SMILES Cc1cc(nn1-c1ccccc1)C(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1
Show InChI InChI=1S/C23H23FN4O2/c1-17-15-21(25-28(17)20-5-3-2-4-6-20)23(30)27-13-11-26(12-14-27)16-22(29)18-7-9-19(24)10-8-18/h2-10,15H,11-14,16H2,1H3
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11n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


J Med Chem 53: 5696-706 (2010)


Article DOI: 10.1021/jm100479q
BindingDB Entry DOI: 10.7270/Q2CV4HZX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50008294
PNG
(2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
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12n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (Ki)


J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate synthase


(Homo sapiens (Human))
BDBM50011244
PNG
(6-{[(4-Benzenesulfonyl-phenyl)-prop-2-ynyl-amino]-...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H21N3O3S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)32(30,31)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29)
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13n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (Ki)


J Med Chem 34: 1925-34 (1991)


BindingDB Entry DOI: 10.7270/Q25Q4V1Q
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50365575
PNG
(CHEMBL1957809)
Show SMILES Fc1ccc(CCN2CCN(CC2)C(=O)c2cnn3CCCCc23)c(F)c1
Show InChI InChI=1S/C20H24F2N4O/c21-16-5-4-15(18(22)13-16)6-8-24-9-11-25(12-10-24)20(27)17-14-23-26-7-2-1-3-19(17)26/h4-5,13-14H,1-3,6-12H2
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18n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-DOI from recombinant human 5HT2A receptor


Bioorg Med Chem Lett 22: 1870-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.080
BindingDB Entry DOI: 10.7270/Q2XP75D0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50324547
PNG
((4-Bromo-1-methyl-1Hpyrazol-3-yl)-{4-[2-(2-fluorop...)
Show SMILES Cn1cc(Br)c(n1)C(=O)N1CCN(CCc2ccccc2F)CC1
Show InChI InChI=1S/C17H20BrFN4O/c1-21-12-14(18)16(20-21)17(24)23-10-8-22(9-11-23)7-6-13-4-2-3-5-15(13)19/h2-5,12H,6-11H2,1H3
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18n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


J Med Chem 53: 5696-706 (2010)


Article DOI: 10.1021/jm100479q
BindingDB Entry DOI: 10.7270/Q2CV4HZX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50324568
PNG
(2-[4-(4-Chloro-1H-pyrazole-3-carbonyl)piperazin-1-...)
Show SMILES Fc1ccc(cc1)C(=O)CN1CCN(CC1)C(=O)c1[nH]ncc1Cl
Show InChI InChI=1S/C16H16ClFN4O2/c17-13-9-19-20-15(13)16(24)22-7-5-21(6-8-22)10-14(23)11-1-3-12(18)4-2-11/h1-4,9H,5-8,10H2,(H,19,20)
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18.5n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals.

Curated by ChEMBL


Assay Description
Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


J Med Chem 53: 5696-706 (2010)


Article DOI: 10.1021/jm100479q
BindingDB Entry DOI: 10.7270/Q2CV4HZX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056521
PNG
(6-{[(4-Benzenesulfonyl-3-fluoro-phenyl)-prop-2-yny...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(c(F)c3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20FN3O3S/c1-3-13-29(16-18-9-11-23-21(14-18)25(30)28-17(2)27-23)19-10-12-24(22(26)15-19)33(31,32)20-7-5-4-6-8-20/h1,4-12,14-15H,13,16H2,2H3,(H,27,28,30)
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20n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50011244
PNG
(6-{[(4-Benzenesulfonyl-phenyl)-prop-2-ynyl-amino]-...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H21N3O3S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)32(30,31)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29)
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21n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50056516
PNG
(6-({[4-(2-Chloro-benzenesulfonyl)-phenyl]-prop-2-y...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)S(=O)(=O)c3ccccc3Cl)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H20ClN3O3S/c1-3-14-29(16-18-8-13-23-21(15-18)25(30)28-17(2)27-23)19-9-11-20(12-10-19)33(31,32)24-7-5-4-6-22(24)26/h1,4-13,15H,14,16H2,2H3,(H,27,28,30)
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21n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human thymidylate synthase


J Med Chem 40: 677-83 (1997)


Article DOI: 10.1021/jm960613f
BindingDB Entry DOI: 10.7270/Q25X2810
More data for this
Ligand-Target Pair
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