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BDBM50102338 1-Benzo[b]thiophen-3-yl-3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propan-1-one::CHEMBL135878

SMILES: COc1ccccc1N1CCN(CCC(=O)c2csc3ccccc23)CC1

InChI Key: InChIKey=VFVYVWQENQPQHA-UHFFFAOYSA-N

Data: 7 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50102338   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM50102338
PNG
(1-Benzo[b]thiophen-3-yl-3-[4-(2-methoxy-phenyl)-pi...)
Show SMILES COc1ccccc1N1CCN(CCC(=O)c2csc3ccccc23)CC1
Show InChI InChI=1S/C22H24N2O2S/c1-26-21-8-4-3-7-19(21)24-14-12-23(13-15-24)11-10-20(25)18-16-27-22-9-5-2-6-17(18)22/h2-9,16H,10-15H2,1H3
UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
43.6n/an/an/an/an/an/an/an/a



Universidade de S£o Paulo

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1A receptor


Eur J Med Chem 43: 364-72 (2008)


Article DOI: 10.1016/j.ejmech.2007.03.036
BindingDB Entry DOI: 10.7270/Q2SQ91NB
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50102338
PNG
(1-Benzo[b]thiophen-3-yl-3-[4-(2-methoxy-phenyl)-pi...)
Show SMILES COc1ccccc1N1CCN(CCC(=O)c2csc3ccccc23)CC1
Show InChI InChI=1S/C22H24N2O2S/c1-26-21-8-4-3-7-19(21)24-14-12-23(13-15-24)11-10-20(25)18-16-27-22-9-5-2-6-17(18)22/h2-9,16H,10-15H2,1H3
KEGG

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PC cid
PC sid
UniChem

Similars

Article
PubMed
44n/an/an/an/an/an/an/an/a



Universidad de Navarra

Curated by ChEMBL


Assay Description
Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]-8-OH-DPAT as radioligand


J Med Chem 44: 418-28 (2001)


Article DOI: 10.1021/jm001059j
BindingDB Entry DOI: 10.7270/Q22B8XBC
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50102338
PNG
(1-Benzo[b]thiophen-3-yl-3-[4-(2-methoxy-phenyl)-pi...)
Show SMILES COc1ccccc1N1CCN(CCC(=O)c2csc3ccccc23)CC1
Show InChI InChI=1S/C22H24N2O2S/c1-26-21-8-4-3-7-19(21)24-14-12-23(13-15-24)11-10-20(25)18-16-27-22-9-5-2-6-17(18)22/h2-9,16H,10-15H2,1H3
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UniChem

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Article
PubMed
105n/an/an/an/an/an/an/an/a



Universidad de Navarra

Curated by ChEMBL


Assay Description
Binding affinity towards Serotonin transporter from rat cortex measured using [3H]-paroxetine


J Med Chem 44: 418-28 (2001)


Article DOI: 10.1021/jm001059j
BindingDB Entry DOI: 10.7270/Q22B8XBC
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50102338
PNG
(1-Benzo[b]thiophen-3-yl-3-[4-(2-methoxy-phenyl)-pi...)
Show SMILES COc1ccccc1N1CCN(CCC(=O)c2csc3ccccc23)CC1
Show InChI InChI=1S/C22H24N2O2S/c1-26-21-8-4-3-7-19(21)24-14-12-23(13-15-24)11-10-20(25)18-16-27-22-9-5-2-6-17(18)22/h2-9,16H,10-15H2,1H3
PDB

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PubMed
500n/an/an/an/an/an/an/an/a



Universidad de Navarra

Curated by ChEMBL


Assay Description
Affinity of the compound at dopamine D2 receptor, (For haloperidol Ki(nM)= 1.5+/-1.2)


J Med Chem 44: 418-28 (2001)


Article DOI: 10.1021/jm001059j
BindingDB Entry DOI: 10.7270/Q22B8XBC
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50102338
PNG
(1-Benzo[b]thiophen-3-yl-3-[4-(2-methoxy-phenyl)-pi...)
Show SMILES COc1ccccc1N1CCN(CCC(=O)c2csc3ccccc23)CC1
Show InChI InChI=1S/C22H24N2O2S/c1-26-21-8-4-3-7-19(21)24-14-12-23(13-15-24)11-10-20(25)18-16-27-22-9-5-2-6-17(18)22/h2-9,16H,10-15H2,1H3
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PubMed
5.00E+3n/an/an/an/an/an/an/an/a



Universidad de Navarra

Curated by ChEMBL


Assay Description
Affinity of the compound at 5-hydroxytryptamine 2 receptor (For ketanserin = Ki(nM)= 0.7+/-0.09)


J Med Chem 44: 418-28 (2001)


Article DOI: 10.1021/jm001059j
BindingDB Entry DOI: 10.7270/Q22B8XBC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50102338
PNG
(1-Benzo[b]thiophen-3-yl-3-[4-(2-methoxy-phenyl)-pi...)
Show SMILES COc1ccccc1N1CCN(CCC(=O)c2csc3ccccc23)CC1
Show InChI InChI=1S/C22H24N2O2S/c1-26-21-8-4-3-7-19(21)24-14-12-23(13-15-24)11-10-20(25)18-16-27-22-9-5-2-6-17(18)22/h2-9,16H,10-15H2,1H3
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PubMed
5.00E+3n/an/an/an/an/an/an/an/a



Universidad de Navarra

Curated by ChEMBL


Assay Description
Affinity of the compound at 5-hydroxytryptamine 1D receptor (For sumatriptan = Ki (nM)-12+/-1.9)


J Med Chem 44: 418-28 (2001)


Article DOI: 10.1021/jm001059j
BindingDB Entry DOI: 10.7270/Q22B8XBC
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(RAT)
BDBM50102338
PNG
(1-Benzo[b]thiophen-3-yl-3-[4-(2-methoxy-phenyl)-pi...)
Show SMILES COc1ccccc1N1CCN(CCC(=O)c2csc3ccccc23)CC1
Show InChI InChI=1S/C22H24N2O2S/c1-26-21-8-4-3-7-19(21)24-14-12-23(13-15-24)11-10-20(25)18-16-27-22-9-5-2-6-17(18)22/h2-9,16H,10-15H2,1H3
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PubMed
>5.00E+3n/an/an/an/an/an/an/an/a



Universidad de Navarra

Curated by ChEMBL


Assay Description
Affinity of the compound at 5-hydroxytryptamine 3 receptor (For granisetron = Ki (nM)=0.3+/-0.01)


J Med Chem 44: 418-28 (2001)


Article DOI: 10.1021/jm001059j
BindingDB Entry DOI: 10.7270/Q22B8XBC
More data for this
Ligand-Target Pair