UCSF

ZINC13683692

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 34 Yes

Popular Name: 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidine 4-[2-[bis(4-fluorophenyl)methoxy…

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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) 7.26 18.38 -44.12 1 2 1 14 462.604 9 ↓

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 947 0.25 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.37 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 22 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 0.8 0.37 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 0.5 0.38 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 947 0.25 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 22 0.32 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 16 0.32 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 0.5 0.38 Binding ≤ 10μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 0.8 0.37 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 947 0.25 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 22 0.32 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 16 0.32 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.