UCSF

ZINC33823820

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2009 23 Yes

Popular Name: 3-Quinuclidinol, alpha,alpha-(2-thienyl)glycolate (ester), hydrochloride; Glycolic acid, alpha,alpha-(2-dithienyl)-, 3-quinuclidinyl ester, hydrochloride; LS-72919; Quinuclidine, 3-((alpha,alpha-di-2-thienylglycoloyl)oxy)-, hydrochloride; alpha,alpha-(2-D 3-Quinuclidinol, alpha,alpha-(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) 2.62 8.44 -45.53 2 4 1 51 350.485 5 ↓
Hi High (pH 8-9.5) 2.62 6.02 -9.97 1 4 0 50 349.477 5 ↓
Hi High (pH 8-9.5) 2.62 9.12 -57.32 1 4 0 54 349.477 5 ↓

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 0 0.00 Binding ≤ 10μM
ACM2-4-E Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACM3-3-E Muscarinic Acetylcholine Receptor M3 (cluster #3 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 0.2 0.59 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 0.26 0.58 Binding ≤ 1μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.23 0.59 Binding ≤ 1μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 0.2 0.59 Binding ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 0.26 0.58 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.23 0.59 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% )