UCSF

ZINC13740334

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 24th, 2008 18 No

Popular Name: (3S)-3-(benzofuran-2-yl)-1-methyl-quinuclidin-1-ium (3S)-3-(benzofuran-2-yl)-1-methy…

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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) -0.84 10.9 -33.75 0 2 1 13 242.342 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-5-E Muscarinic Acetylcholine Receptor M1 (cluster #5 Of 5), Eukaryotic Eukaryotes 520 0.49 Binding ≤ 10μM
ACM2-5-E Muscarinic Acetylcholine Receptor M2 (cluster #5 Of 6), Eukaryotic Eukaryotes 2000 0.44 Binding ≤ 10μM
ACM3-5-E Muscarinic Acetylcholine Receptor M3 (cluster #5 Of 5), Eukaryotic Eukaryotes 2200 0.44 Binding ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 2000 0.44 Binding ≤ 10μM
ACM5-3-E Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 4), Eukaryotic Eukaryotes 2000 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 520 0.49 Binding ≤ 1μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 2000 0.44 Binding ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 1100 0.46 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 2000 0.44 Binding ≤ 10μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 2000 0.44 Binding ≤ 10μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 2000 0.44 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine regulates insulin secretion
G alpha (i) signalling events
G alpha (q) signalling events
Muscarinic acetylcholine receptors

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