UCSF

ZINC58520097

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 27 No

Popular Name: 1-pentyl-1-[4-(3,4,5-trimethoxyphenyl)but-3-ynyl]piperidin-1-ium 1-pentyl-1-[4-(3,4,5-trimethoxyp…

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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) 0.94 13.75 -41.91 0 4 1 28 374.545 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC5A7-2-E High Affinity Choline Transporter 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 20 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC5A7_MOUSE Q8BGY9 Choline Transporter, Mouse 20.0447203 0.40 Binding ≤ 1μM
SC5A7_MOUSE Q8BGY9 Choline Transporter, Mouse 20.0447203 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine Neurotransmitter Release Cycle
Transport of glucose and other sugars, bile salts and organic acids, metal ions

Rings

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

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