UCSF

ZINC06482573

Substance Information

In ZINC since Heavy atoms Benign functionality
March 31st, 2006 20 Yes

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) 4.24 9.53 -33.63 1 3 1 31 386.253 3
Hi High (pH 8-9.5) 4.24 8.19 -6.5 0 3 0 30 385.245 3

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 36 0.52 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
SC6A4-4-E Serotonin Transporter (cluster #4 Of 4), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM
VACHT-1-E Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 5700 0.37 Binding ≤ 10μM
VMAT1-1-E Vesicular Amine Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5700 0.37 Binding ≤ 10μM
VMAT2-1-E Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 5700 0.37 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 1.08 0.63 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 1 0.63 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 21.6 0.54 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 0.42 0.66 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 0.38 0.66 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 2.53 0.60 Binding ≤ 1μM
VMAT2_RAT Q01827 Synaptic Vesicular Amine Transporter, Rat 450 0.44 Binding ≤ 1μM
VACHT_RAT Q62666 Vesicular Acetylcholine Transporter, Rat 450 0.44 Binding ≤ 1μM
VMAT1_RAT Q01818 Vesicular Amine Transporter 1, Rat 450 0.44 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 1.08 0.63 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 1 0.63 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 21.6 0.54 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 0.42 0.66 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 0.38 0.66 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 2.53 0.60 Binding ≤ 10μM
VMAT2_RAT Q01827 Synaptic Vesicular Amine Transporter, Rat 450 0.44 Binding ≤ 10μM
VACHT_RAT Q62666 Vesicular Acetylcholine Transporter, Rat 450 0.44 Binding ≤ 10μM
VMAT1_RAT Q01818 Vesicular Amine Transporter 1, Rat 450 0.44 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine clearance from the synaptic cleft
Dopamine Neurotransmitter Release Cycle
Na+/Cl- dependent neurotransmitter transporters
Norepinephrine Neurotransmitter Release Cycle
Serotonin Neurotransmitter Release Cycle

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