UCSF

ZINC13454507

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 19th, 2008 13 Yes

Popular Name: LS-145776; Spiro(1-azabicyclo(2.2.2)octane-3,4'-(1,3)dioxolane), 2'-methyl-, hydrochloride, cis-; cis-2'-Methylspiro(1-azabicyclo(2.2.2)octane-3,4'-(1,3)dioxolane) hydrochloride; cis-2-Methylspiro(1,3-dioxolane-4,3')quinuclidine hydrochloride LS-145776; Spiro(1-azabicyclo(2.…

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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) 1.22 4.15 -35.41 1 3 1 23 184.259 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-4-E Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic Eukaryotes 2900 0.60 Binding ≤ 10μM
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 9700 0.54 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 6000 0.56 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 2900 0.60 Binding ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 9700 0.54 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 6000 0.56 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G alpha (q) signalling events
Muscarinic acetylcholine receptors

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

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