UCSF

ZINC21986188

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 11th, 2008 27 No

Popular Name: Benzetimide Benzetimide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 119391-55-8 , 14051-33-3 , 21888-96-0 , 21888-98-2 , 5633-14-7

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) 3.01 9.76 -54.93 2 4 1 51 363.481 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 8900 0.26 Binding ≤ 10μM
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 8900 0.26 Binding ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 8900 0.26 Binding ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 8900 0.26 Binding ≤ 10μM
ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 8900 0.26 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 15 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104303 Z104303 Muscarinic Acetylcholine Receptor 15 0.41 Binding ≤ 1μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 1 0.47 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 1 0.47 Binding ≤ 1μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 1 0.47 Binding ≤ 1μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 15 0.41 Binding ≤ 10μM
ACM1_MOUSE P12657 Muscarinic Acetylcholine Receptor M1, Mouse 8900 0.26 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 1 0.47 Binding ≤ 10μM
ACM2_MOUSE Q9ERZ4 Muscarinic Acetylcholine Receptor M2, Mouse 8900 0.26 Binding ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 1 0.47 Binding ≤ 10μM
ACM3_MOUSE Q9ERZ3 Muscarinic Acetylcholine Receptor M3, Mouse 8900 0.26 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 1 0.47 Binding ≤ 10μM
ACM4_MOUSE P32211 Muscarinic Acetylcholine Receptor M4, Mouse 8900 0.26 Binding ≤ 10μM
ACM5_MOUSE Q920H4 Muscarinic Acetylcholine Receptor M5, Mouse 8900 0.26 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.