UCSF

ZINC13456291

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 19th, 2008 25 Yes

Popular Name: [(1R,4R,5R)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl] [(1R,4R,5R)-2-methyl-2-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) 4.45 12.87 -42.19 1 3 1 31 336.455 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 1 0.50 Binding ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 4 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104303 Z104303 Muscarinic Acetylcholine Receptor 1.18 0.50 Binding ≤ 1μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 0.423 0.52 Binding ≤ 1μM
ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 0.522 0.52 Binding ≤ 1μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 1.18 0.50 Binding ≤ 10μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 0.423 0.52 Binding ≤ 10μM
ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 0.522 0.52 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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