UCSF

ZINC13517786

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 17 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) 5.74 10.06 -5.87 0 1 0 24 268.187 2

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 127 0.57 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 8000 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 127 0.57 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 127 0.57 Binding ≤ 10μM
SC6A4_MACMU Q9MYX0 Serotonin Transporter, Macmu 8000 0.42 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 8000 0.42 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% )