UCSF

ZINC23360867

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2008 32 Yes

Popular Name: 1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-phenyl-propan-2-one 1-[4-(2-benzhydryloxyethyl)piper…

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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) 4.37 14.61 -40.21 1 4 1 34 429.584 10 ↓
Hi High (pH 8-9.5) 4.37 12.41 -10.36 0 4 0 33 428.576 10 ↓
Mid Mid (pH 6-8) 4.37 14.5 -44.41 1 4 1 34 429.584 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 10 0.35 Binding ≤ 10μM
SC6A4-2-E Serotonin Transporter (cluster #2 Of 4), Eukaryotic Eukaryotes 2500 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 10 0.35 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 10 0.35 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 2500 0.25 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.