UCSF

ZINC64541067

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 23 Yes

Popular Name: N-[(2S,3R)-2-(3-pyridylmethyl)quinuclidin-3-yl]thiophene-2-carboxamide N-[(2S,3R)-2-(3-pyridylmethyl)qu…

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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) 2.24 7.97 -45.77 2 4 1 46 328.461 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 44 0.45 Binding ≤ 10μM
ACHP-3-E Acetylcholine-binding Protein (cluster #3 Of 3), Eukaryotic Eukaryotes 148 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHP_LYMST P58154 Acetylcholine-binding Protein, Lymst 147.910839 0.42 Binding ≤ 1μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 43.6515832 0.45 Binding ≤ 1μM
ACHP_LYMST P58154 Acetylcholine-binding Protein, Lymst 147.910839 0.42 Binding ≤ 10μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 43.6515832 0.45 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% )