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PubMed code 18187324

Compile data set for download or QSAR
Found 5 hits of Enzyme Inhibition Constant Data   
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))
BDBM50113332
PNG
(3-(2-(4-(4-fluorobenzoyl)piperidin-1-yl)ethyl)-2-t...)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
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Article
PubMed
0.130n/an/an/an/an/an/an/an/a



University of Mainz

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor


Bioorg Med Chem Lett 18: 1515-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.054
BindingDB Entry DOI: 10.7270/Q23F4QHZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50095027
PNG
((2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-eth...)
Show SMILES COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC |r|
Show InChI InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1
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Article
PubMed
0.570n/an/an/an/an/an/an/an/a



University of Mainz

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor


Bioorg Med Chem Lett 18: 1515-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.054
BindingDB Entry DOI: 10.7270/Q23F4QHZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50113332
PNG
(3-(2-(4-(4-fluorobenzoyl)piperidin-1-yl)ethyl)-2-t...)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
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Article
PubMed
0.740n/an/an/an/an/an/an/an/a



University of Mainz

Curated by ChEMBL


Assay Description
Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells


Bioorg Med Chem Lett 18: 1515-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.054
BindingDB Entry DOI: 10.7270/Q23F4QHZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50095027
PNG
((2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-eth...)
Show SMILES COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC |r|
Show InChI InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1
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Article
PubMed
2.10n/an/an/an/an/an/an/an/a



University of Mainz

Curated by ChEMBL


Assay Description
Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells


Bioorg Med Chem Lett 18: 1515-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.054
BindingDB Entry DOI: 10.7270/Q23F4QHZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50232152
PNG
((1-(4-fluorophenethyl)piperidin-4-yl)(3-(2-fluoroe...)
Show SMILES COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(F)cc2)CC1
Show InChI InChI=1S/C23H29F2NO3/c1-28-23-20(3-2-4-21(23)29-16-12-24)22(27)18-10-14-26(15-11-18)13-9-17-5-7-19(25)8-6-17/h2-8,18,22,27H,9-16H2,1H3
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Article
PubMed
9n/an/an/an/an/an/an/an/a



University of Mainz

Curated by ChEMBL


Assay Description
Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells


Bioorg Med Chem Lett 18: 1515-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.054
BindingDB Entry DOI: 10.7270/Q23F4QHZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%