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Compile Data Set for Download or QSAR

Found 177 hits with Last Name = 'krushinski' and Initial = 'jh'   
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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 |r|
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




Neuropsychopharmacology 8: 23-33 (1993)


Article DOI: 10.1038/npp.1993.4
BindingDB Entry DOI: 10.7270/Q2XS5SXF
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50019443
PNG
(1-(1H-Indol-4-yloxy)-3-isopropylamino-propan-2-ol ...)
Show SMILES CC(C)NCC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3
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0.400n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human adrenergic beta2 receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50019443
PNG
(1-(1H-Indol-4-yloxy)-3-isopropylamino-propan-2-ol ...)
Show SMILES CC(C)NCC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3
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0.520n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human adrenergic beta1 receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50228247
PNG
(CHEMBL38017 | LY-197055)
Show SMILES CC1CC(=O)NN=C1c1ccc2NC(=O)C(C)(C)c2c1 |c:6|
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0.540n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL




J Med Chem 32: 1476-80 (1989)


BindingDB Entry DOI: 10.7270/Q2P271B2
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136685
PNG
(CHEMBL337822 | [3-Furan-2-yl-3-(naphthalen-1-yloxy...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccco1
Show InChI InChI=1S/C18H19NO2/c1-19-12-11-18(17-10-5-13-20-17)21-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,18-19H,11-12H2,1H3
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0.700n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 |r|
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit the reuptake of 5-HT at human serotonin transporter


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136672
PNG
(CHEMBL342716 | [3-(4-Fluoro-phenyl)-3-(naphthalen-...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccc(F)cc1
Show InChI InChI=1S/C20H20FNO/c1-22-14-13-19(16-9-11-17(21)12-10-16)23-20-8-4-6-15-5-2-3-7-18(15)20/h2-12,19,22H,13-14H2,1H3
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0.950n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136683
PNG
(CHEMBL142028 | Methyl-[3-(naphthalen-1-yloxy)-3-th...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccsc1
Show InChI InChI=1S/C18H19NOS/c1-19-11-9-17(15-10-12-21-13-15)20-18-8-4-6-14-5-2-3-7-16(14)18/h2-8,10,12-13,17,19H,9,11H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50220910
PNG
((S)-1-(1H-indol-4-yloxy)-3-(cyclohexylamino)propan...)
Show SMILES O[C@@H](CNC1CCCCC1)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C17H24N2O2/c20-14(11-19-13-5-2-1-3-6-13)12-21-17-8-4-7-16-15(17)9-10-18-16/h4,7-10,13-14,18-20H,1-3,5-6,11-12H2/t14-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]DPAT from human 5HT1A receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136680
PNG
(CHEMBL424660 | N-methyl-3-(1-naphthyloxy)-3-(2-thi...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3
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1.40n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136679
PNG
(CHEMBL141741 | Methyl-[3-(naphthalen-1-yloxy)-3-o-...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccccc1C
Show InChI InChI=1S/C21H23NO/c1-16-8-3-5-11-18(16)21(14-15-22-2)23-20-13-7-10-17-9-4-6-12-19(17)20/h3-13,21-22H,14-15H2,1-2H3
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2n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136689
PNG
(CHEMBL141114 | Methyl-[3-(naphthalen-1-yloxy)-3-p-...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccc(C)cc1
Show InChI InChI=1S/C21H23NO/c1-16-10-12-18(13-11-16)20(14-15-22-2)23-21-9-5-7-17-6-3-4-8-19(17)21/h3-13,20,22H,14-15H2,1-2H3
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2.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136690
PNG
(CHEMBL337791 | [3-(3-Methoxy-phenyl)-3-(naphthalen...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1cccc(OC)c1
Show InChI InChI=1S/C21H23NO2/c1-22-14-13-20(17-9-5-10-18(15-17)23-2)24-21-12-6-8-16-7-3-4-11-19(16)21/h3-12,15,20,22H,13-14H2,1-2H3
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2.20n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136691
PNG
(CHEMBL139106 | [3-(2-Methoxy-phenyl)-3-(naphthalen...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccccc1OC
Show InChI InChI=1S/C21H23NO2/c1-22-15-14-21(18-11-5-6-12-19(18)23-2)24-20-13-7-9-16-8-3-4-10-17(16)20/h3-13,21-22H,14-15H2,1-2H3
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2.30n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50220910
PNG
((S)-1-(1H-indol-4-yloxy)-3-(cyclohexylamino)propan...)
Show SMILES O[C@@H](CNC1CCCCC1)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C17H24N2O2/c20-14(11-19-13-5-2-1-3-6-13)12-21-17-8-4-7-16-15(17)9-10-18-16/h4,7-10,13-14,18-20H,1-3,5-6,11-12H2/t14-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human adrenergic beta1 receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136682
PNG
(CHEMBL141681 | Methyl-[3-(naphthalen-1-yloxy)-3-ph...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccccc1
Show InChI InChI=1S/C20H21NO/c1-21-15-14-19(17-9-3-2-4-10-17)22-20-13-7-11-16-8-5-6-12-18(16)20/h2-13,19,21H,14-15H2,1H3
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2.40n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136686
PNG
(CHEMBL415244 | [3-(4-Methoxy-phenyl)-3-(naphthalen...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccc(OC)cc1
Show InChI InChI=1S/C21H23NO2/c1-22-15-14-20(17-10-12-18(23-2)13-11-17)24-21-9-5-7-16-6-3-4-8-19(16)21/h3-13,20,22H,14-15H2,1-2H3
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3.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50220914
PNG
(1-(1H-indol-4-yloxy)-3-(cyclohexylamino)propan-2-o...)
Show SMILES OC(CNC1CCCCC1)COc1cccc2[nH]ccc12 |w:1.0|
Show InChI InChI=1S/C17H24N2O2/c20-14(11-19-13-5-2-1-3-6-13)12-21-17-8-4-7-16-15(17)9-10-18-16/h4,7-10,13-14,18-20H,1-3,5-6,11-12H2
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3.60n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]DPAT from human 5HT1A receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50220910
PNG
((S)-1-(1H-indol-4-yloxy)-3-(cyclohexylamino)propan...)
Show SMILES O[C@@H](CNC1CCCCC1)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C17H24N2O2/c20-14(11-19-13-5-2-1-3-6-13)12-21-17-8-4-7-16-15(17)9-10-18-16/h4,7-10,13-14,18-20H,1-3,5-6,11-12H2/t14-/m0/s1
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3.80n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human adrenergic beta2 receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136688
PNG
(CHEMBL139245 | [3-(4-Chloro-phenyl)-3-(naphthalen-...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H20ClNO/c1-22-14-13-19(16-9-11-17(21)12-10-16)23-20-8-4-6-15-5-2-3-7-18(15)20/h2-12,19,22H,13-14H2,1H3
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3.80n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50220911
PNG
((S)-1-(adamantan-1-ylamino)-3-(1H-indol-4-yloxy)-p...)
Show SMILES O[C@@H](CNC12CC3CC(CC(C3)C1)C2)COc1cccc2[nH]ccc12 |TLB:3:4:7:11.9.10,THB:9:8:5:11.10.12,9:10:7.8.13:5,12:10:7:13.4.5,12:4:7:11.9.10|
Show InChI InChI=1S/C21H28N2O2/c24-17(13-25-20-3-1-2-19-18(20)4-5-22-19)12-23-21-9-14-6-15(10-21)8-16(7-14)11-21/h1-5,14-17,22-24H,6-13H2/t14?,15?,16?,17-,21?/m0/s1
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3.90n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]DPAT from human 5HT1A receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136675
PNG
(CHEMBL139277 | Methyl-[3-(naphthalen-1-yloxy)-3-m-...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1cccc(C)c1
Show InChI InChI=1S/C21H23NO/c1-16-7-5-10-18(15-16)20(13-14-22-2)23-21-12-6-9-17-8-3-4-11-19(17)21/h3-12,15,20,22H,13-14H2,1-2H3
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4n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136676
PNG
(CHEMBL139168 | [3-(4-Bromo-phenyl)-3-(naphthalen-1...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccc(Br)cc1
Show InChI InChI=1S/C20H20BrNO/c1-22-14-13-19(16-9-11-17(21)12-10-16)23-20-8-4-6-15-5-2-3-7-18(15)20/h2-12,19,22H,13-14H2,1H3
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4.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 |r|
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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4.60n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




Neuropsychopharmacology 8: 23-33 (1993)


Article DOI: 10.1038/npp.1993.4
BindingDB Entry DOI: 10.7270/Q2XS5SXF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50220911
PNG
((S)-1-(adamantan-1-ylamino)-3-(1H-indol-4-yloxy)-p...)
Show SMILES O[C@@H](CNC12CC3CC(CC(C3)C1)C2)COc1cccc2[nH]ccc12 |TLB:3:4:7:11.9.10,THB:9:8:5:11.10.12,9:10:7.8.13:5,12:10:7:13.4.5,12:4:7:11.9.10|
Show InChI InChI=1S/C21H28N2O2/c24-17(13-25-20-3-1-2-19-18(20)4-5-22-19)12-23-21-9-14-6-15(10-21)8-16(7-14)11-21/h1-5,14-17,22-24H,6-13H2/t14?,15?,16?,17-,21?/m0/s1
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4.70n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A expressed in mouse LM(tK-) cells assessed as inhibition of 5HT-stimulated [35S]GTPgammaS binding


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM50228246
PNG
(INDOLIDAN | Indolidan)
Show SMILES CC1(C)C(=O)Nc2ccc(cc12)C1=NNC(=O)CC1 |t:14|
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5.40n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL




J Med Chem 32: 1476-80 (1989)


BindingDB Entry DOI: 10.7270/Q2P271B2
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136670
PNG
(CHEMBL138031 | Methyl-[3-(naphthalen-1-yloxy)-3-th...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1nccs1
Show InChI InChI=1S/C17H18N2OS/c1-18-10-9-16(17-19-11-12-21-17)20-15-8-4-6-13-5-2-3-7-14(13)15/h2-8,11-12,16,18H,9-10H2,1H3
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6.40n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50220911
PNG
((S)-1-(adamantan-1-ylamino)-3-(1H-indol-4-yloxy)-p...)
Show SMILES O[C@@H](CNC12CC3CC(CC(C3)C1)C2)COc1cccc2[nH]ccc12 |TLB:3:4:7:11.9.10,THB:9:8:5:11.10.12,9:10:7.8.13:5,12:10:7:13.4.5,12:4:7:11.9.10|
Show InChI InChI=1S/C21H28N2O2/c24-17(13-25-20-3-1-2-19-18(20)4-5-22-19)12-23-21-9-14-6-15(10-21)8-16(7-14)11-21/h1-5,14-17,22-24H,6-13H2/t14?,15?,16?,17-,21?/m0/s1
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6.60n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human adrenergic beta2 receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50220910
PNG
((S)-1-(1H-indol-4-yloxy)-3-(cyclohexylamino)propan...)
Show SMILES O[C@@H](CNC1CCCCC1)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C17H24N2O2/c20-14(11-19-13-5-2-1-3-6-13)12-21-17-8-4-7-16-15(17)9-10-18-16/h4,7-10,13-14,18-20H,1-3,5-6,11-12H2/t14-/m0/s1
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6.70n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A expressed in mouse LM(tK-) cells assessed as inhibition of 5HT-stimulated [35S]GTPgammaS binding


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50220912
PNG
(1-(1H-indol-4-yloxy)-3-(cycloheptylamino)propan-2-...)
Show SMILES OC(CNC1CCCCCC1)COc1cccc2[nH]ccc12 |w:1.0|
Show InChI InChI=1S/C18H26N2O2/c21-15(12-20-14-6-3-1-2-4-7-14)13-22-18-9-5-8-17-16(18)10-11-19-17/h5,8-11,14-15,19-21H,1-4,6-7,12-13H2
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6.80n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]DPAT from human 5HT1A receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 |r|
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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7.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit the reuptake of NE at human norepinephrine transporter


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136678
PNG
(CHEMBL337798 | [3-(3-Bromo-phenyl)-3-(naphthalen-1...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1cccc(Br)c1
Show InChI InChI=1S/C20H20BrNO/c1-22-13-12-19(16-8-4-9-17(21)14-16)23-20-11-5-7-15-6-2-3-10-18(15)20/h2-11,14,19,22H,12-13H2,1H3
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7.60n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50220917
PNG
(1-(adamantan-1-ylamino)-3-(1H-indol-4-yloxy)-propa...)
Show SMILES OC(CNC12CC3CC(CC(C3)C1)C2)COc1cccc2[nH]ccc12 |w:1.0,TLB:3:4:7:11.9.10,THB:9:8:5:11.10.12,9:10:7.8.13:5,12:10:7:13.4.5,12:4:7:11.9.10|
Show InChI InChI=1S/C21H28N2O2/c24-17(13-25-20-3-1-2-19-18(20)4-5-22-19)12-23-21-9-14-6-15(10-21)8-16(7-14)11-21/h1-5,14-17,22-24H,6-13H2
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7.80n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A expressed in mouse LM(tK-) cells assessed as inhibition of 5HT-stimulated [35S]GTPgammaS binding


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50220911
PNG
((S)-1-(adamantan-1-ylamino)-3-(1H-indol-4-yloxy)-p...)
Show SMILES O[C@@H](CNC12CC3CC(CC(C3)C1)C2)COc1cccc2[nH]ccc12 |TLB:3:4:7:11.9.10,THB:9:8:5:11.10.12,9:10:7.8.13:5,12:10:7:13.4.5,12:4:7:11.9.10|
Show InChI InChI=1S/C21H28N2O2/c24-17(13-25-20-3-1-2-19-18(20)4-5-22-19)12-23-21-9-14-6-15(10-21)8-16(7-14)11-21/h1-5,14-17,22-24H,6-13H2/t14?,15?,16?,17-,21?/m0/s1
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7.90n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human adrenergic beta1 receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50136674
PNG
((3R)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propa...)
Show SMILES CNCC[C@@H](Oc1cccc2ccccc12)c1cccs1 |r|
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m1/s1
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8.80n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




Neuropsychopharmacology 8: 23-33 (1993)


Article DOI: 10.1038/npp.1993.4
BindingDB Entry DOI: 10.7270/Q2XS5SXF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50220917
PNG
(1-(adamantan-1-ylamino)-3-(1H-indol-4-yloxy)-propa...)
Show SMILES OC(CNC12CC3CC(CC(C3)C1)C2)COc1cccc2[nH]ccc12 |w:1.0,TLB:3:4:7:11.9.10,THB:9:8:5:11.10.12,9:10:7.8.13:5,12:10:7:13.4.5,12:4:7:11.9.10|
Show InChI InChI=1S/C21H28N2O2/c24-17(13-25-20-3-1-2-19-18(20)4-5-22-19)12-23-21-9-14-6-15(10-21)8-16(7-14)11-21/h1-5,14-17,22-24H,6-13H2
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9.30n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]DPAT from human 5HT1A receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50220914
PNG
(1-(1H-indol-4-yloxy)-3-(cyclohexylamino)propan-2-o...)
Show SMILES OC(CNC1CCCCC1)COc1cccc2[nH]ccc12 |w:1.0|
Show InChI InChI=1S/C17H24N2O2/c20-14(11-19-13-5-2-1-3-6-13)12-21-17-8-4-7-16-15(17)9-10-18-16/h4,7-10,13-14,18-20H,1-3,5-6,11-12H2
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9.80n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A expressed in mouse LM(tK-) cells assessed as inhibition of 5HT-stimulated [35S]GTPgammaS binding


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136677
PNG
(CHEMBL334929 | Methyl-[3-(naphthalen-1-yloxy)-3-(2...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C21H20F3NO/c1-25-14-13-20(17-10-4-5-11-18(17)21(22,23)24)26-19-12-6-8-15-7-2-3-9-16(15)19/h2-12,20,25H,13-14H2,1H3
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10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50220918
PNG
(1-(1H-indol-4-yloxy)-3-(cyclopentylamino)propan-2-...)
Show SMILES OC(CNC1CCCC1)COc1cccc2[nH]ccc12 |w:1.0|
Show InChI InChI=1S/C16H22N2O2/c19-13(10-18-12-4-1-2-5-12)11-20-16-7-3-6-15-14(16)8-9-17-15/h3,6-9,12-13,17-19H,1-2,4-5,10-11H2
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11n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]DPAT from human 5HT1A receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50220912
PNG
(1-(1H-indol-4-yloxy)-3-(cycloheptylamino)propan-2-...)
Show SMILES OC(CNC1CCCCCC1)COc1cccc2[nH]ccc12 |w:1.0|
Show InChI InChI=1S/C18H26N2O2/c21-15(12-20-14-6-3-1-2-4-7-14)13-22-18-9-5-8-17-16(18)10-11-19-17/h5,8-11,14-15,19-21H,1-4,6-7,12-13H2
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11n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human 5HT1A expressed in mouse LM(tK-) cells assessed as inhibition of 5HT-stimulated [35S]GTPgammaS binding


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50220922
PNG
((S)-1-(adamantan-2-ylamino)-3-(1H-indol-4-yloxy)-p...)
Show SMILES O[C@@H](CNC1C2CC3CC(C2)CC1C3)COc1cccc2[nH]ccc12 |wU:1.0,TLB:10:9:13:6.5.4,10:5:8.9.11:13,THB:4:5:8:11.12.13,4:12:8:6.10.5,3:4:8.9.11:13,(-3.16,-7.43,;-3.16,-8.97,;-1.82,-9.73,;-.49,-8.96,;.78,-9.83,;2.2,-9.27,;3.05,-10.43,;3.09,-11.85,;4.72,-12.48,;3.77,-11.25,;3.77,-9.73,;2.3,-11.84,;.77,-11.34,;1.71,-12.41,;-4.49,-9.74,;-5.82,-8.98,;-7.15,-9.75,;-8.49,-8.99,;-9.82,-9.76,;-9.82,-11.31,;-8.49,-12.07,;-8.17,-13.59,;-6.63,-13.75,;-6,-12.34,;-7.15,-11.3,)|
Show InChI InChI=1S/C21H28N2O2/c24-17(12-25-20-3-1-2-19-18(20)4-5-22-19)11-23-21-15-7-13-6-14(9-15)10-16(21)8-13/h1-5,13-17,21-24H,6-12H2/t13?,14?,15?,16?,17-,21?/m0/s1
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11n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]DPAT from human 5HT1A receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136673
PNG
(CHEMBL137936 | Methyl-[3-(naphthalen-1-yloxy)-3-(4...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C21H20F3NO/c1-25-14-13-19(16-9-11-17(12-10-16)21(22,23)24)26-20-8-4-6-15-5-2-3-7-18(15)20/h2-12,19,25H,13-14H2,1H3
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15n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Norepinephrine transporter


(RAT)
BDBM84745
PNG
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)
Show SMILES CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 |r|
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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15.6n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




Neuropsychopharmacology 8: 23-33 (1993)


Article DOI: 10.1038/npp.1993.4
BindingDB Entry DOI: 10.7270/Q2XS5SXF
More data for this
Ligand-Target Pair
Norepinephrine transporter


(RAT)
BDBM50136674
PNG
((3R)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propa...)
Show SMILES CNCC[C@@H](Oc1cccc2ccccc12)c1cccs1 |r|
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m1/s1
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15.9n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by PDSP Ki Database




Neuropsychopharmacology 8: 23-33 (1993)


Article DOI: 10.1038/npp.1993.4
BindingDB Entry DOI: 10.7270/Q2XS5SXF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50220927
PNG
((R)-1-(adamantan-1-ylamino)-3-(1H-indol-4-yloxy)-p...)
Show SMILES O[C@H](CNC12CC3CC(CC(C3)C1)C2)COc1cccc2[nH]ccc12 |TLB:3:4:7:11.9.10,THB:9:8:5:11.10.12,9:10:7.8.13:5,12:10:7:13.4.5,12:4:7:11.9.10|
Show InChI InChI=1S/C21H28N2O2/c24-17(13-25-20-3-1-2-19-18(20)4-5-22-19)12-23-21-9-14-6-15(10-21)8-16(7-14)11-21/h1-5,14-17,22-24H,6-13H2/t14?,15?,16?,17-,21?/m1/s1
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18n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]DPAT from human 5HT1A receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50136687
PNG
(CHEMBL141974 | Methyl-[3-(naphthalen-1-yloxy)-3-(3...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H20F3NO/c1-25-13-12-19(16-8-4-9-17(14-16)21(22,23)24)26-20-11-5-7-15-6-2-3-10-18(15)20/h2-11,14,19,25H,12-13H2,1H3
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19n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter, using [3H]-citalopram as radioligand


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50136682
PNG
(CHEMBL141681 | Methyl-[3-(naphthalen-1-yloxy)-3-ph...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccccc1
Show InChI InChI=1S/C20H21NO/c1-21-15-14-19(17-9-3-2-4-10-17)22-20-13-7-11-16-8-5-6-12-18(16)20/h2-13,19,21H,14-15H2,1H3
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20n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-nisoxatine binding to norepinephrine (NE) transporter


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50136680
PNG
(CHEMBL424660 | N-methyl-3-(1-naphthyloxy)-3-(2-thi...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1cccs1
Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3
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20n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-nisoxatine binding to norepinephrine (NE) transporter


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50136685
PNG
(CHEMBL337822 | [3-Furan-2-yl-3-(naphthalen-1-yloxy...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccco1
Show InChI InChI=1S/C18H19NO2/c1-19-12-11-18(17-10-5-13-20-17)21-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,18-19H,11-12H2,1H3
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20n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-nisoxatine binding to norepinephrine (NE) transporter


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50136683
PNG
(CHEMBL142028 | Methyl-[3-(naphthalen-1-yloxy)-3-th...)
Show SMILES CNCCC(Oc1cccc2ccccc12)c1ccsc1
Show InChI InChI=1S/C18H19NOS/c1-19-11-9-17(15-10-12-21-13-15)20-18-8-4-6-14-5-2-3-7-16(14)18/h2-8,10,12-13,17,19H,9,11H2,1H3
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21n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-nisoxatine binding to norepinephrine (NE) transporter


Bioorg Med Chem Lett 13: 4477-80 (2003)


BindingDB Entry DOI: 10.7270/Q24J0DJH
More data for this
Ligand-Target Pair
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