UCSF

ZINC56727985

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 7th, 2011 32 Yes

Popular Name: (1R,3S,4S,5S)-3,4-bis(4-fluorophenyl)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane (1R,3S,4S,5S)-3,4-bis(4-fluoroph…

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

    None

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) 7.91 17.22 -42.29 1 1 1 4 432.578 7 ↓
Hi High (pH 8-9.5) 7.91 15.81 -6.71 0 1 0 3 431.57 7 ↓

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 86 0.31 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 110 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 210 0.29 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 110 0.30 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 210 0.29 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 110 0.30 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% )

No pre-computed analogs available. Try a structural similarity search.