UCSF

ZINC13472259

Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 29 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) 5.93 16.32 -97.83 3 2 2 21 386.583 8

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 2620 0.27 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 1560 0.28 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 21 0.37 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 21 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 4.5 0.40 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 20.6 0.37 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 4.5 0.40 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 2620 0.27 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 20.6 0.37 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 1560 0.28 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 20.6 0.37 Functional ≤ 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% )