UCSF

ZINC01849595

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2004 20 Yes

Popular Name: NISOXETINE HYDROCHLORIDE NISOXETINE HYDROCHLORIDE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 53179-07-0 , 57754-86-6

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) 3.25 8.02 -42.17 2 3 1 35 272.368 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.58 Binding ≤ 10μM
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 10 0.56 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.58 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 30 0.53 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 277 0.46 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 794 0.43 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 2000 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 30 0.53 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 9.9 0.56 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 5.1 0.58 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 277 0.46 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1.4 0.62 Binding ≤ 1μM
Q63380_RAT Q63380 Transporter, Rat 6 0.58 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 2400 0.39 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 5.1 0.58 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 9.9 0.56 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 277 0.46 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1.4 0.62 Binding ≤ 10μM
Q63380_RAT Q63380 Transporter, Rat 6 0.58 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 794.328235 0.43 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 10 0.56 Functional ≤ 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% )