UCSF

ZINC13741670

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 24th, 2008 12 Yes

Popular Name: 4H-Isoxazolo[4,5-c]azepine, 5,6,7,8-tetrahydro-3-methoxy- (9CI) 4H-Isoxazolo[4,5-c]azepine, 5,6,…

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CAS Number: 150480-58-3

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) 0.64 0.79 -43.61 2 4 1 52 169.204 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic Eukaryotes 460 0.74 Binding ≤ 10μM
ACM2-5-E Muscarinic Acetylcholine Receptor M2 (cluster #5 Of 6), Eukaryotic Eukaryotes 43 0.86 Binding ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 620 0.72 Binding ≤ 10μM
ACM4-4-E Muscarinic Acetylcholine Receptor M4 (cluster #4 Of 6), Eukaryotic Eukaryotes 240 0.77 Binding ≤ 10μM
ACM5-4-E Muscarinic Acetylcholine Receptor M5 (cluster #4 Of 4), Eukaryotic Eukaryotes 4700 0.62 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 6400 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104303 Z104303 Muscarinic Acetylcholine Receptor 10 0.93 Binding ≤ 1μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 460 0.74 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 43 0.86 Binding ≤ 1μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 620 0.72 Binding ≤ 1μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 240 0.77 Binding ≤ 1μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 10 0.93 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 460 0.74 Binding ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 43 0.86 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 620 0.72 Binding ≤ 10μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 240 0.77 Binding ≤ 10μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 4700 0.62 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.