UCSF

ZINC13671742

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Substance Information

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

Popular Name: (2S,6S)-1-methyl-2-phenethyl-6-styryl-piperidine (2S,6S)-1-methyl-2-phenethyl-6-s…

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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) 5.90 14.13 -36.53 1 1 1 4 306.473 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VMAT2-2-E Synaptic Vesicular Amine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 5270 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VMAT2_RAT Q01827 Synaptic Vesicular Amine Transporter, Rat 5270 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine Neurotransmitter Release Cycle
Na+/Cl- dependent neurotransmitter transporters
Norepinephrine Neurotransmitter Release Cycle
Serotonin Neurotransmitter Release Cycle

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

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