UCSF

ZINC53314235

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 19 Yes

Popular Name: (2R)-2-benzyl-1-phenyl-piperazine (2R)-2-benzyl-1-phenyl-piperazine

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) 3.13 8.72 -39.87 2 2 1 20 253.369 3 ↓
Hi High (pH 8-9.5) 3.13 7.41 -2.89 1 2 0 15 252.361 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 398 0.47 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 501 0.46 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 16 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 501.187234 0.46 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 398.107171 0.47 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 15.8489319 0.57 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 501.187234 0.46 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 398.107171 0.47 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 15.8489319 0.57 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.