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BDBM50082412 1-phenyl-3-spiro[1,3-dihydrobenzo[e]isobenzofuran-3,4'-(hexahydropyridine)]-1-yl-2-propanol::4-phenyl-1-spiro[1,3-dihydrobenzo[e]isobenzofuran-3,4'-(hexahydropyridine)]-1-yl-2-butanol::CHEMBL114453

SMILES: OC(CCc1ccccc1)CN1CCC2(CC1)OCc1c2ccc2ccccc12

InChI Key: InChIKey=VDHDMUDOZMDKBK-UHFFFAOYSA-N

Data: 4 KI  1 EC50

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 5 hits for monomerid = 50082412   
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 (5-HT1A)


(Homo sapiens (Human))
BDBM50082412
PNG
(1-phenyl-3-spiro[1,3-dihydrobenzo[e]isobenzofuran-...)
Show SMILES OC(CCc1ccccc1)CN1CCC2(CC1)OCc1c2ccc2ccccc12
Show InChI InChI=1S/C26H29NO2/c28-22(12-10-20-6-2-1-3-7-20)18-27-16-14-26(15-17-27)25-13-11-21-8-4-5-9-23(21)24(25)19-29-26/h1-9,11,13,22,28H,10,12,14-19H2
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
8.30n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against 5-hydroxytryptamine 1A receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50082412
PNG
(1-phenyl-3-spiro[1,3-dihydrobenzo[e]isobenzofuran-...)
Show SMILES OC(CCc1ccccc1)CN1CCC2(CC1)OCc1c2ccc2ccccc12
Show InChI InChI=1S/C26H29NO2/c28-22(12-10-20-6-2-1-3-7-20)18-27-16-14-26(15-17-27)25-13-11-21-8-4-5-9-23(21)24(25)19-29-26/h1-9,11,13,22,28H,10,12,14-19H2
UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
PubMed
8.30n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Displacement of specific [3H]- 5-HT binding to cloned human 5-hydroxytryptamine 1A receptor stably expressed in HeLa cells


Bioorg Med Chem Lett 9: 3243-8 (1999)


BindingDB Entry DOI: 10.7270/Q2W37WVB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50082412
PNG
(1-phenyl-3-spiro[1,3-dihydrobenzo[e]isobenzofuran-...)
Show SMILES OC(CCc1ccccc1)CN1CCC2(CC1)OCc1c2ccc2ccccc12
Show InChI InChI=1S/C26H29NO2/c28-22(12-10-20-6-2-1-3-7-20)18-27-16-14-26(15-17-27)25-13-11-21-8-4-5-9-23(21)24(25)19-29-26/h1-9,11,13,22,28H,10,12,14-19H2
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
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CHEMBL
PC cid
PC sid
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10n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against serotonin transporter


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50082412
PNG
(1-phenyl-3-spiro[1,3-dihydrobenzo[e]isobenzofuran-...)
Show SMILES OC(CCc1ccccc1)CN1CCC2(CC1)OCc1c2ccc2ccccc12
Show InChI InChI=1S/C26H29NO2/c28-22(12-10-20-6-2-1-3-7-20)18-27-16-14-26(15-17-27)25-13-11-21-8-4-5-9-23(21)24(25)19-29-26/h1-9,11,13,22,28H,10,12,14-19H2
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
10n/an/an/an/an/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Displacement of specific [3H]- citalopram binding to 5-HT uptake site in rat whole cortex


Bioorg Med Chem Lett 9: 3243-8 (1999)


BindingDB Entry DOI: 10.7270/Q2W37WVB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50082412
PNG
(1-phenyl-3-spiro[1,3-dihydrobenzo[e]isobenzofuran-...)
Show SMILES OC(CCc1ccccc1)CN1CCC2(CC1)OCc1c2ccc2ccccc12
Show InChI InChI=1S/C26H29NO2/c28-22(12-10-20-6-2-1-3-7-20)18-27-16-14-26(15-17-27)25-13-11-21-8-4-5-9-23(21)24(25)19-29-26/h1-9,11,13,22,28H,10,12,14-19H2
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 37n/an/an/an/a



Merck

Curated by ChEMBL


Assay Description
Stimulation of [35S]- GIPyS binding to cloned human 5-hydroxytryptamine 1A receptor stably expressed in HeLa cells


Bioorg Med Chem Lett 9: 3243-8 (1999)


BindingDB Entry DOI: 10.7270/Q2W37WVB
More data for this
Ligand-Target Pair