UCSF

ZINC22927043

Substance Information

In ZINC since Heavy atoms Benign functionality
December 22nd, 2008 34 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) 5.12 12.96 -45.73 2 4 1 37 467.58 9
Hi High (pH 8-9.5) 5.12 10.54 -7.63 1 4 0 36 466.572 9

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 20 0.32 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 298 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 20 0.32 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 298 0.27 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 20 0.32 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 298 0.27 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% )