UCSF

ZINC22925320

Substance Information

In ZINC since Heavy atoms Benign functionality
December 22nd, 2008 33 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) 4.54 11.55 -49.37 2 4 1 37 453.553 9
Mid Mid (pH 6-8) 4.54 9.13 -8.74 1 4 0 36 452.545 9

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 26 0.32 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 13 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 26 0.32 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 13 0.33 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 26 0.32 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 13 0.33 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% )