UCSF

ZINC64548437

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 40 Yes

Popular Name: N,N'-bis[6-(2-methoxyanilino)hexyl]octane-1,8-diamine N,N'-bis[6-(2-methoxyanilino)hex…

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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) 7.83 15.94 -92.99 6 6 2 76 556.88 27 ↓
Lo Low (pH 4.5-6) 7.83 16.53 -143.38 7 6 3 80 557.888 27 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM2-2-E Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic Eukaryotes 10 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 10.38 0.28 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 10.38 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Muscarinic acetylcholine receptors

Rings

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

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