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3 similar compounds to monomer 50082406

Compile data set for download or QSAR
Wt: 389.4
BDBM50082405
Wt: 417.5
BDBM50082413
Wt: 407.4
BDBM50082415

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50082405,50082413,50082415   
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))
BDBM50082405
PNG
(1-phenoxy-3-spiro[1,3-dihydrobenzo[e]isobenzofuran...)
Show SMILES O[C@H](COc1ccccc1)CN1CCC2(CC1)OCc1c2ccc2ccccc12
Show InChI InChI=1S/C25H27NO3/c27-20(17-28-21-7-2-1-3-8-21)16-26-14-12-25(13-15-26)24-11-10-19-6-4-5-9-22(19)23(24)18-29-25/h1-11,20,27H,12-18H2/t20-/m0/s1
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1.10n/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)


Article DOI: 10.1016/s0960-894x(99)00570-3
BindingDB Entry DOI: 10.7270/Q2W37WVB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50082413
PNG
(1-(3-ethylphenoxy)-3-spiro[1,3-dihydrobenzo[e]isob...)
Show SMILES CCc1cccc(OC[C@@H](O)CN2CCC3(CC2)OCc2c3ccc3ccccc23)c1
Show InChI InChI=1S/C27H31NO3/c1-2-20-6-5-8-23(16-20)30-18-22(29)17-28-14-12-27(13-15-28)26-11-10-21-7-3-4-9-24(21)25(26)19-31-27/h3-11,16,22,29H,2,12-15,17-19H2,1H3/t22-/m0/s1
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1.70n/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)


Article DOI: 10.1016/s0960-894x(99)00570-3
BindingDB Entry DOI: 10.7270/Q2W37WVB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50082415
PNG
(1-(2-fluorophenoxy)-3-spiro[1,3-dihydrobenzo[e]iso...)
Show SMILES O[C@@H](COc1ccccc1F)CN1CCC2(CC1)OCc1c2ccc2ccccc12
Show InChI InChI=1S/C25H26FNO3/c26-23-7-3-4-8-24(23)29-16-19(28)15-27-13-11-25(12-14-27)22-10-9-18-5-1-2-6-20(18)21(22)17-30-25/h1-10,19,28H,11-17H2/t19-/m1/s1
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6n/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)


Article DOI: 10.1016/s0960-894x(99)00570-3
BindingDB Entry DOI: 10.7270/Q2W37WVB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50082405
PNG
(1-phenoxy-3-spiro[1,3-dihydrobenzo[e]isobenzofuran...)
Show SMILES O[C@H](COc1ccccc1)CN1CCC2(CC1)OCc1c2ccc2ccccc12
Show InChI InChI=1S/C25H27NO3/c27-20(17-28-21-7-2-1-3-8-21)16-26-14-12-25(13-15-26)24-11-10-19-6-4-5-9-22(19)23(24)18-29-25/h1-11,20,27H,12-18H2/t20-/m0/s1
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50n/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)


Article DOI: 10.1016/s0960-894x(99)00570-3
BindingDB Entry DOI: 10.7270/Q2W37WVB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50082413
PNG
(1-(3-ethylphenoxy)-3-spiro[1,3-dihydrobenzo[e]isob...)
Show SMILES CCc1cccc(OC[C@@H](O)CN2CCC3(CC2)OCc2c3ccc3ccccc23)c1
Show InChI InChI=1S/C27H31NO3/c1-2-20-6-5-8-23(16-20)30-18-22(29)17-28-14-12-27(13-15-28)26-11-10-21-7-3-4-9-24(21)25(26)19-31-27/h3-11,16,22,29H,2,12-15,17-19H2,1H3/t22-/m0/s1
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87n/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)


Article DOI: 10.1016/s0960-894x(99)00570-3
BindingDB Entry DOI: 10.7270/Q2W37WVB
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50082415
PNG
(1-(2-fluorophenoxy)-3-spiro[1,3-dihydrobenzo[e]iso...)
Show SMILES O[C@@H](COc1ccccc1F)CN1CCC2(CC1)OCc1c2ccc2ccccc12
Show InChI InChI=1S/C25H26FNO3/c26-23-7-3-4-8-24(23)29-16-19(28)15-27-13-11-25(12-14-27)22-10-9-18-5-1-2-6-20(18)21(22)17-30-25/h1-10,19,28H,11-17H2/t19-/m1/s1
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120n/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)


Article DOI: 10.1016/s0960-894x(99)00570-3
BindingDB Entry DOI: 10.7270/Q2W37WVB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50082415
PNG
(1-(2-fluorophenoxy)-3-spiro[1,3-dihydrobenzo[e]iso...)
Show SMILES O[C@@H](COc1ccccc1F)CN1CCC2(CC1)OCc1c2ccc2ccccc12
Show InChI InChI=1S/C25H26FNO3/c26-23-7-3-4-8-24(23)29-16-19(28)15-27-13-11-25(12-14-27)22-10-9-18-5-1-2-6-20(18)21(22)17-30-25/h1-10,19,28H,11-17H2/t19-/m1/s1
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n/an/an/an/a 21n/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)


Article DOI: 10.1016/s0960-894x(99)00570-3
BindingDB Entry DOI: 10.7270/Q2W37WVB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50082413
PNG
(1-(3-ethylphenoxy)-3-spiro[1,3-dihydrobenzo[e]isob...)
Show SMILES CCc1cccc(OC[C@@H](O)CN2CCC3(CC2)OCc2c3ccc3ccccc23)c1
Show InChI InChI=1S/C27H31NO3/c1-2-20-6-5-8-23(16-20)30-18-22(29)17-28-14-12-27(13-15-28)26-11-10-21-7-3-4-9-24(21)25(26)19-31-27/h3-11,16,22,29H,2,12-15,17-19H2,1H3/t22-/m0/s1
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n/an/an/an/a 3.30n/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)


Article DOI: 10.1016/s0960-894x(99)00570-3
BindingDB Entry DOI: 10.7270/Q2W37WVB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (human))
BDBM50082405
PNG
(1-phenoxy-3-spiro[1,3-dihydrobenzo[e]isobenzofuran...)
Show SMILES O[C@H](COc1ccccc1)CN1CCC2(CC1)OCc1c2ccc2ccccc12
Show InChI InChI=1S/C25H27NO3/c27-20(17-28-21-7-2-1-3-8-21)16-26-14-12-25(13-15-26)24-11-10-19-6-4-5-9-22(19)23(24)18-29-25/h1-11,20,27H,12-18H2/t20-/m0/s1
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n/an/an/an/a 1.20n/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)


Article DOI: 10.1016/s0960-894x(99)00570-3
BindingDB Entry DOI: 10.7270/Q2W37WVB
More data for this
Ligand-Target Pair