UCSF

ZINC42887602

Substance Information

In ZINC since Heavy atoms Benign functionality
May 5th, 2010 40 No

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) 2.36 6.64 -74.55 6 10 1 148 541.632 9
Hi High (pH 8-9.5) 2.36 4.18 -21.32 5 10 0 147 540.624 9
Hi High (pH 8-9.5) 2.55 4.27 -51.68 5 10 0 154 540.624 9

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 3), Eukaryotic Eukaryotes 3162 0.19 Functional ≤ 10μM
ACM2-1-E Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic Eukaryotes 3162 0.19 Functional ≤ 10μM
ACM3-2-E Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 3), Eukaryotic Eukaryotes 2512 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 3162.27766 0.19 Functional ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 3162.27766 0.19 Functional ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 2511.88643 0.20 Functional ≤ 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% )