BDBM35226 (S,S)-reboxetine::Reboxetine::Vestra

SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1

InChI Key InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

Data  26 KI  6 IC50

Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 32 hits for monomerid = 35226   

TargetSodium-dependent noradrenaline transporter(Homo sapiens (Human))
Wyeth Research

LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi:  0.300nM ΔG°:  -13.5kcal/molepH: 7.4 T: 2°CAssay Description:Compounds were evaluated the inhibition of [3H] nisoxetine binding to MDCK-Net6 cells, stably transfected with the human norepinephrine transporter (...More data for this Ligand-Target Pair
TargetNorepinephrine transporter(RAT)
Institut de Recherches Servier

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi:  5.20nMMore data for this Ligand-Target Pair
TargetSodium-dependent noradrenaline transporter(Homo sapiens (Human))
Wyeth Research

LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi:  11nMMore data for this Ligand-Target Pair
TargetSodium-dependent noradrenaline transporter(Homo sapiens (Human))
Wyeth Research

LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi:  15.8nMMore data for this Ligand-Target Pair
TargetSodium-dependent serotonin transporter(Homo sapiens (Human))
Institut de Recherches Servier

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi:  107nMMore data for this Ligand-Target Pair
TargetSodium-dependent serotonin transporter(Rattus norvegicus (rat))
Institut de Recherches Servier

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi:  162nMMore data for this Ligand-Target Pair
TargetSodium-dependent serotonin transporter(Homo sapiens (Human))
Institut de Recherches Servier

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi:  440nMMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 2C(Homo sapiens (Human))
Institut de Recherches Servier

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi:  457nMMore data for this Ligand-Target Pair
TargetAlpha-2A adrenergic receptor(Homo sapiens (Human))
Institut de Recherches Servier

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
TargetD(2) dopamine receptor(Homo sapiens (Human))
Institut de Recherches Servier

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
TargetD(3) dopamine receptor(Homo sapiens (Human))
Institut de Recherches Servier

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
TargetSodium-dependent dopamine transporter(Rattus norvegicus (rat))
Institut de Recherches Servier

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
TargetNicotinic acetylcholine receptor(RAT)
University of Kentucky

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
TargetNicotinic acetylcholine receptor(RAT)
University of Kentucky

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
TargetNicotinic acetylcholine receptor(RAT)
University of Kentucky

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
TargetSodium-dependent dopamine transporter(Homo sapiens (Human))
Eli Lilly and Company

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
TargetAlpha-2C adrenergic receptor(RAT)
Institut de Recherches Servier

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
TargetAlpha-1A adrenergic receptor(Homo sapiens (Human))
Institut de Recherches Servier

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
TargetAlpha-1A adrenergic receptor(Rattus norvegicus (Rat))
Institut de Recherches Servier

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 3A(Mus musculus (house mouse))
Institut de Recherches Servier

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 2A(Homo sapiens (Human))
Institut de Recherches Servier

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 1D(Homo sapiens (Human))
Institut de Recherches Servier

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 1B(Homo sapiens (Human))
Institut de Recherches Servier

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
Target5-hydroxytryptamine receptor 1A(Homo sapiens (Human))
Institut de Recherches Servier

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
TargetSodium-dependent dopamine transporter(Homo sapiens (Human))
Eli Lilly and Company

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
TargetSodium-dependent dopamine transporter(Homo sapiens (Human))
Eli Lilly and Company

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataKi:  2.00E+4nMAssay Description:Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membraneMore data for this Ligand-Target Pair
TargetSodium-dependent dopamine transporter(Rattus norvegicus (rat))
Institut de Recherches Servier

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of dopamine uptake at cloned DAT in rat brain synaptosomeMore data for this Ligand-Target Pair
TargetSodium-dependent serotonin transporter(Rattus norvegicus (rat))
Institut de Recherches Servier

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataIC50: 5.20E+3nMAssay Description:Inhibition of serotonin uptake at SERT in rat brain synaptosomeMore data for this Ligand-Target Pair
TargetTransporter(Rattus norvegicus (rat))
Neurocrine Biosciences Inc

Curated by ChEMBL
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataIC50: 3.10nMAssay Description:Inhibition of norepinephrine uptake at NET in rat brain synaptosomeMore data for this Ligand-Target Pair
TargetSodium-dependent noradrenaline transporter(Homo sapiens (Human))
Wyeth Research

LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataIC50: 2nMAssay Description:Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptakeMore data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
Theravance, Inc.

Curated by ChEMBL
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataIC50: 3.16E+3nMAssay Description:Inhibition of human recombinant CYP2D6 by luminescence assayMore data for this Ligand-Target Pair
TargetSodium-dependent serotonin transporter(Homo sapiens (Human))
Institut de Recherches Servier

Curated by PDSP Ki Database
LigandPNGBDBM35226((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
Affinity DataIC50: 3.16E+3nMAssay Description:Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhibition of [3H]5HT reuptakeMore data for this Ligand-Target Pair