UCSF

ZINC26569184

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2009 14 Yes

Popular Name: [(1R,5S,6R)-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] [(1R,5S,6R)-8-methyl-8-azabicycl…

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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) 1.78 6.98 -36.53 1 3 1 31 198.286 3 ↓
Hi High (pH 8-9.5) 1.78 4.58 -4.65 0 3 0 30 197.278 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-2-E Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 5), Eukaryotic Eukaryotes 230 0.66 Binding ≤ 10μM
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 2400 0.56 Binding ≤ 10μM
ACM3-2-E Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 5), Eukaryotic Eukaryotes 7400 0.51 Binding ≤ 10μM
ACM4-6-E Muscarinic Acetylcholine Receptor M4 (cluster #6 Of 6), Eukaryotic Eukaryotes 960 0.60 Binding ≤ 10μM
Z104303-2-O Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other Other 1500 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 230 0.66 Binding ≤ 1μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 960 0.60 Binding ≤ 1μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 1500 0.58 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 230 0.66 Binding ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 1200 0.59 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 7400 0.51 Binding ≤ 10μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 1400 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% )