UCSF

ZINC13741159

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 24th, 2008 11 Yes

Popular Name: 1-Oxa-8-aza-spiro[4.5]decan-3-one 1-Oxa-8-aza-spiro[4.5]decan-3-one

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CAS Numbers: 133382-42-0 , 760912-99-0 , [133382-42-0] , [760912-99-0]

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) -0.51 1.67 -43.76 2 3 1 43 156.205 0 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem

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 340 0.82 Binding ≤ 10μM
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 340 0.82 Binding ≤ 10μM
ACM3-4-E Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic Eukaryotes 340 0.82 Binding ≤ 10μM
ACM4-5-E Muscarinic Acetylcholine Receptor M4 (cluster #5 Of 6), Eukaryotic Eukaryotes 340 0.82 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 340 0.82 Binding ≤ 1μM
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 340 0.82 Binding ≤ 1μM
ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 340 0.82 Binding ≤ 1μM
ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 340 0.82 Binding ≤ 1μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 340 0.82 Binding ≤ 10μM
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 340 0.82 Binding ≤ 10μM
ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 340 0.82 Binding ≤ 10μM
ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 340 0.82 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% )

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