UCSF

ZINC40894643

Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 21 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) 4.27 9.27 -36.5 2 2 1 16 283.439 6
Hi High (pH 8-9.5) 4.27 8.36 -41.59 2 2 1 20 283.439 6
Lo Low (pH 4.5-6) 4.27 10.35 -107.01 3 2 2 21 284.447 6

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.47 Binding ≤ 10μM
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 88 0.47 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 88 0.47 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 80 0.47 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.3 0.63 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 88 0.47 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 80 0.47 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.3 0.63 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% )