UCSF

ZINC23360873

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 1-(2-benzhydryloxyethyl)-4-(2-benzylprop-2-enyl)piperazine 1-(2-benzhydryloxyethyl)-4-(2-be…

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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) 5.78 15.6 -38.92 1 3 1 17 427.612 10 ↓
Hi High (pH 8-9.5) 5.78 13.22 -5.42 0 3 0 16 426.604 10 ↓
Mid Mid (pH 6-8) 5.78 15.63 -36.91 1 3 1 17 427.612 10 ↓

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 410 0.28 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 3300 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 410 0.28 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 410 0.28 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 3300 0.24 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.