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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

InChI string: 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

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

InChI Key: InChIKey=AHOUBRCZNHFOSL-YOEHRIQHSA-N

Data: 95 KI  15 IC50  5 Kd

PDB links: 5 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 115 hits for monomerid = 22416   
Target
(Institution)
LigandTarget
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
Serotonin and norepinephrine transporters (SERT/NET)


(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)

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)

More data for this
Ligand-Target Pair
Sodium-dependent dopamine 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 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)

More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(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/a>1.00E+3n/an/an/an/an/an/a



FAES FARMA S A

Curated by ChEMBL


Assay Description
Binding affinity against dopamine transporter (DAT) by displacement of [3H]WIN-35428 in male wistar rats


Citation and Details
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(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/a>1.00E+3n/an/an/an/an/an/a



FAES FARMA S A

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor (5-HT1A) by displacement of [3H]8-OH-DPAT from rat hippocampus membranes


Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(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/a>1.00E+3n/an/an/an/an/an/a



FAES FARMA S A

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 2A receptor by displacement of [3H]-ketanserin from rat prefrontal cerebral cortex mambranes


Citation and Details
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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n/an/a 100n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of norepinephrine uptake at human NET expressed in MDCK cells


Citation and Details
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(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/a 2n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of serotonin uptake at human SERT expressed in JAR cells


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Quinolone resistance protein norA


(Staphylococcus aureus)
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/a 7.00E+3n/an/an/an/an/an/a



Universita` degli Studi di Perugia

Curated by ChEMBL


Assay Description
Inhibition of NorA in Staphylococcus aureus 1199B assessed as inhibition of ethidium bromide efflux dose response curve based fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(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/a 2.45E+3n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity at rat P2X4 receptor by cell-based calcium influx assay


Citation and Details
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(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/a 1.87E+3n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincub...


Citation and Details
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(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/a 900n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]substance P from human recombinant NK1 receptor expressed in human U373 cells after 1 hr by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(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/a 0.200n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cells after 1 hr by scintillation counting analysis


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
P2X purinoceptor 4


(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/a 4.68E+3n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubate...


Citation and Details
More data for this
Ligand-Target Pair
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