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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = '5-hydroxytryptamine receptor 2A' and Ligand = 'BDBM139370'   
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))
BDBM139370
PNG
(ACP-103 | Nuplazid | Pimavanserin | Pimavanserin h...)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
Show InChI InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)
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WIPO WO2023288027
0.240n/an/an/an/an/an/an/an/a


TBA

Assay Description
The affinity of ligands was determined via radioligand binding techniques using human recombinant receptors expressed in mammalian clonal cells. Deta...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2KW5KWF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM139370
PNG
(ACP-103 | Nuplazid | Pimavanserin | Pimavanserin h...)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
Show InChI InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)
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0.5 -49.3n/an/an/an/an/an/a4



ACADIA Pharmaceuticals Inc.



Assay Description
For the membrane binding, NIH-3T3 cells were grown to 70% confluence in 15-cm2 dishes and transfected with 10 ug of receptor plasmid DNA using Polyfe...


J Pharmacol Exp Ther 317: 910-8 (2006)


Article DOI: 10.1124/jpet.105.097006
BindingDB Entry DOI: 10.7270/Q269728N
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM139370
PNG
(ACP-103 | Nuplazid | Pimavanserin | Pimavanserin h...)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
Show InChI InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)
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0.5n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00633
BindingDB Entry DOI: 10.7270/Q26M3BS8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM139370
PNG
(ACP-103 | Nuplazid | Pimavanserin | Pimavanserin h...)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
Show InChI InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)
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n/an/a 1.90n/an/an/an/an/an/a



ACADIA Pharmaceuticals Inc.



Assay Description
R-SAT assays were performed as described previously (Weiner et al., 2001), with the following modifications. In brief, NIH-3T3 cells were grown to 80...


J Pharmacol Exp Ther 317: 910-8 (2006)


Article DOI: 10.1124/jpet.105.097006
BindingDB Entry DOI: 10.7270/Q269728N
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM139370
PNG
(ACP-103 | Nuplazid | Pimavanserin | Pimavanserin h...)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
Show InChI InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)
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n/an/a 9n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT2A receptor expressed in CHO-K1 cells co-expressing Galpha16 assessed as decrease in serotonin calcium mobilization ...


Bioorg Med Chem Lett 28: 2039-2049 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.059
BindingDB Entry DOI: 10.7270/Q2CJ8H4K
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM139370
PNG
(ACP-103 | Nuplazid | Pimavanserin | Pimavanserin h...)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
Show InChI InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)
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n/an/a 22n/an/an/an/an/an/a



Gwangju Institute of Science and Technology

Curated by ChEMBL


Assay Description
Antagonist activity at 5HT2A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of serotonin hydrochloride-induced calcium fl...


J Med Chem 63: 4171-4182 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00002
BindingDB Entry DOI: 10.7270/Q2CZ3BPX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM139370
PNG
(ACP-103 | Nuplazid | Pimavanserin | Pimavanserin h...)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
Show InChI InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)
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n/an/a 27n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM139370
PNG
(ACP-103 | Nuplazid | Pimavanserin | Pimavanserin h...)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
Show InChI InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)
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n/an/a 27.3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM139370
PNG
(ACP-103 | Nuplazid | Pimavanserin | Pimavanserin h...)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
Show InChI InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)
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n/an/a 50n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM139370
PNG
(ACP-103 | Nuplazid | Pimavanserin | Pimavanserin h...)
Show SMILES CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
Show InChI InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)
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n/an/a 50n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114246
BindingDB Entry DOI: 10.7270/Q20P142F
More data for this
Ligand-Target Pair