UCSF

ZINC40829359

Substance Information

In ZINC since Heavy atoms Benign functionality
April 12th, 2010 15 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) 4.13 7.43 -45.23 2 1 1 17 243.157 1

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 29 0.70 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 400 0.60 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 190 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 400 0.60 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 190 0.63 Binding ≤ 1μM
Q63380_RAT Q63380 Transporter, Rat 29 0.70 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 400 0.60 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 190 0.63 Binding ≤ 10μM
Q63380_RAT Q63380 Transporter, Rat 29 0.70 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% )