UCSF

ZINC00002275

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2005 23 Yes

Popular Name: Reboxetine Reboxetine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 71620-89-8 , 93851-87-7 , 98769-81-4

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.83 -1.24 -42.42 2 4 1 44 314.405 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 14 0.48 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 60 0.44 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 503 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 60 0.44 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 1.1 0.55 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 13.7 0.48 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 503 0.38 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 129 0.42 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 60 0.44 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 13.7 0.48 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 1.1 0.55 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 503 0.38 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 129 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine clearance from the synaptic cleft
Na+/Cl- dependent neurotransmitter transporters

Analogs ( Draw Identity 99% 90% 80% 70% )