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BDBM22416 (3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine::(3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine::CHEMBL490::PAROXETINE::[3H]Paroxetine

SMILES: Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1

InChI Key: InChIKey=AHOUBRCZNHFOSL-YOEHRIQHSA-N

Data: 96 KI  19 IC50  6 Kd

PDB links: 8 PDB IDs match this monomer.

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 121 hits for monomerid = 22416   
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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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0.380n/an/an/an/an/an/an/an/a



Institut für Interdisziplinäre Isotopenforschung

Curated by ChEMBL


Assay Description
Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 18: 4727-30 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.077
BindingDB Entry DOI: 10.7270/Q2M61K2K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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0.0770n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for affinity at 5-HT uptake site using [3H]paroxetine as radioligand in radioligand binding assay


Bioorg Med Chem Lett 5: 2287-2292 (1995)


Article DOI: 10.1016/0960-894X(95)00398-D
BindingDB Entry DOI: 10.7270/Q2T72HZ0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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0.730n/an/an/an/an/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes


Bioorg Med Chem Lett 8: 487-92 (1999)


Article DOI: 10.1016/s0960-894x(98)00062-6
BindingDB Entry DOI: 10.7270/Q2F76D26
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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33n/an/an/an/an/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes


Bioorg Med Chem Lett 8: 487-92 (1999)


Article DOI: 10.1016/s0960-894x(98)00062-6
BindingDB Entry DOI: 10.7270/Q2F76D26
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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n/an/an/a 0.130n/an/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imipramine and the compound at human transporter-hSERT


Bioorg Med Chem Lett 8: 487-92 (1999)


Article DOI: 10.1016/s0960-894x(98)00062-6
BindingDB Entry DOI: 10.7270/Q2F76D26
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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n/an/an/a 40n/an/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant (KD) for Competitive binding between [3H]- nisoxatine and the compound at human Norepinephrine transporter


Bioorg Med Chem Lett 8: 487-92 (1999)


Article DOI: 10.1016/s0960-894x(98)00062-6
BindingDB Entry DOI: 10.7270/Q2F76D26
More data for this
Ligand-Target Pair
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of [3H]- DA reuptake into rat striatal synaptosomes


Bioorg Med Chem Lett 8: 487-92 (1999)


Article DOI: 10.1016/s0960-894x(98)00062-6
BindingDB Entry DOI: 10.7270/Q2F76D26
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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n/an/an/a 490n/an/an/an/an/a



Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant (KD) for Competitive binding between [3H]WIN-35428 and the compound at human transporter-hDAT


Bioorg Med Chem Lett 8: 487-92 (1999)


Article DOI: 10.1016/s0960-894x(98)00062-6
BindingDB Entry DOI: 10.7270/Q2F76D26
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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0.530n/an/an/an/an/an/an/an/a



Inha University

Curated by ChEMBL


Assay Description
Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex


Bioorg Med Chem Lett 10: 1559-62 (2000)


Article DOI: 10.1016/s0960-894x(00)00290-0
BindingDB Entry DOI: 10.7270/Q20P10J2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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0.530n/an/an/an/an/an/an/an/a



Inha University

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)


Bioorg Med Chem Lett 12: 811-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00028-8
BindingDB Entry DOI: 10.7270/Q2S46SHN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Monoamine transporters; Norepininephrine & dopamine


(Rattus norvegicus (rat))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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400n/an/an/an/an/an/an/an/a



University of Tennessee Medical Center at Knoxville 37920.

Curated by ChEMBL


Assay Description
Inhibitory constant towards reuptake of [125I]-12 from dopamine transporter in rat striatal membranes


J Med Chem 37: 1535-42 (1994)


Article DOI: 10.1021/jm00036a020
BindingDB Entry DOI: 10.7270/Q2SX6DVH
More data for this
Ligand-Target Pair
SLC6A3


(MOUSE)
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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460n/an/an/an/an/an/an/an/a



McNeil Pharmaceutical

Curated by ChEMBL


Assay Description
Tested in vitro for dopamine(DA) neuronal uptake inhibition


J Med Chem 33: 2793-7 (1990)


Article DOI: 10.1021/jm00172a018
BindingDB Entry DOI: 10.7270/Q27S7PB4
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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n/an/an/a 0.150n/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
The potency of the [3H]paroxetine for 5-HT transporters


J Med Chem 37: 1262-8 (1994)


Article DOI: 10.1021/jm00035a005
BindingDB Entry DOI: 10.7270/Q2TH8NBM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



FAES FARMA S A

Curated by ChEMBL


Assay Description
Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats


J Med Chem 46: 5512-32 (2003)


Article DOI: 10.1021/jm0309349
BindingDB Entry DOI: 10.7270/Q2QF8TMN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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660n/an/an/an/an/an/an/an/a



FAES FARMA S A

Curated by ChEMBL


Assay Description
Binding affinity against norepinephrine transporter (NET) by displacement of [3H]nisoxetine in male wistar rats


J Med Chem 46: 5512-32 (2003)


Article DOI: 10.1021/jm0309349
BindingDB Entry DOI: 10.7270/Q2QF8TMN
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human norepinephrine transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human dopamine transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding inhibition towards human serotonin transporter


J Med Chem 48: 6023-34 (2005)


Article DOI: 10.1021/jm0503291
BindingDB Entry DOI: 10.7270/Q2PN96DN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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0.110n/an/an/an/an/an/an/an/a



Sumitomo Dainippon Pharma Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting method


Bioorg Med Chem 25: 293-304 (2017)


Article DOI: 10.1016/j.bmc.2016.10.034
BindingDB Entry DOI: 10.7270/Q2571F0B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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n/an/an/a 3.00E+4n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1A receptor


J Med Chem 52: 6107-25 (2009)


Article DOI: 10.1021/jm901096y
BindingDB Entry DOI: 10.7270/Q2J67HVQ
More data for this
Ligand-Target Pair
Envelope glycoprotein


(Zaire ebolavirus (strain Mayinga-76) (ZEBOV) (Zair...)
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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n/an/an/a 6.50E+5n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to Ebola virus Zaire Mayinga-76 recombinant GP protein by SYPRO orange dye-based fluorescence assay


J Med Chem 61: 724-733 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01249
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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