UCSF

ZINC53298664

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 19th, 2010 19 Yes

Popular Name: (1S,3R,6R)-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-methyl-4-azabicyclo[4.1.0]heptane (1S,3R,6R)-1-(3,4-dichlorophenyl…

Find On: PubMed — Wikipedia — Google

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) 3.68 7.75 -42.57 2 2 1 26 301.237 3 ↓

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 50 0.54 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.55 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 8 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 39.8107171 0.55 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 50.1187234 0.54 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 7.94328235 0.60 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 39.8107171 0.55 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 50.1187234 0.54 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 7.94328235 0.60 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine clearance from the synaptic cleft
Na+/Cl- dependent neurotransmitter transporters

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )