UCSF

ZINC64539689

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 16 Yes

Popular Name: (2S,3R)-2-(3-pyridylmethyl)quinuclidin-3-amine (2S,3R)-2-(3-pyridylmethyl)quinu…

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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) 0.40 4.57 -116.09 4 3 2 45 219.332 2 ↓
Hi High (pH 8-9.5) 0.40 2.5 -48.77 3 3 1 44 218.324 2 ↓
Mid Mid (pH 6-8) 0.40 4.27 -34.89 3 3 1 43 218.324 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA7-5-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #5 Of 6), Eukaryotic Eukaryotes 2291 0.49 Binding ≤ 10μM
ACHP-2-E Acetylcholine-binding Protein (cluster #2 Of 3), Eukaryotic Eukaryotes 468 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHP_LYMST P58154 Acetylcholine-binding Protein, Lymst 467.735141 0.55 Binding ≤ 1μM
ACHP_LYMST P58154 Acetylcholine-binding Protein, Lymst 467.735141 0.55 Binding ≤ 10μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 2290.86765 0.49 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Highly calcium permeable postsynaptic nicotinic acetylcholine receptors

Rings

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

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