UCSF

ZINC03872906

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 19 Yes

Popular Name: traline traline

Find On: PubMed — Wikipedia — Google

CAS Number: 86939-10-8; 96850-13-4

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) 4.61 9.73 -45.73 2 1 1 17 293.217 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100118; 1 hydrogen chloride NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100118; SALT: 1 hydrogen chloride NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.61 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.61 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 22 0.56 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.64 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.64 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 27 0.56 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 3 0.63 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.61 Functional ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.57 Functional ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 1.7 0.65 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 23 0.56 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 15 0.58 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 5.8 0.61 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 4.8 0.61 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 0.42 0.69 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 23 0.56 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 1.7 0.65 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 5.8 0.61 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 15 0.58 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 0.42 0.69 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 4.8 0.61 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 0.17 0.72 Functional ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 0.6 0.68 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.37 Functional ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 1 0.66 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% )