UCSF

ZINC64539008

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 20 Yes

Popular Name: 3-(3-pyridyl)propyl 3-(3-pyridyl)propyl

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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) 3.76 7.08 -8.78 1 4 0 51 335.201 6 ↓
Lo Low (pH 4.5-6) 3.76 7.55 -38.1 2 4 1 52 336.209 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 6918 0.36 Binding ≤ 10μM
ACHP-2-E Acetylcholine-binding Protein (cluster #2 Of 3), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHP_LYMST P58154 Acetylcholine-binding Protein, Lymst 10000 0.35 Binding ≤ 10μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 6918.30971 0.36 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.