UCSF

ZINC28572615

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2009 20 Yes

Popular Name: 6-(azepan-1-yl)-N,2-dicyclopropyl-pyrimidin-4-amine 6-(azepan-1-yl)-N,2-dicyclopropy…

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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) 2.67 8.51 -5.91 1 4 0 41 272.396 4 ↓
Mid Mid (pH 6-8) 2.67 8.7 -22.71 2 4 1 42 273.404 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 63 0.50 Binding ≤ 10μM
PDE4A-1-E Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.45 Functional ≤ 10μM
PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.45 Functional ≤ 10μM
PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.45 Functional ≤ 10μM
PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.45 Functional ≤ 10μM
Z80566-1-O U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other Other 400 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 63 0.50 Binding ≤ 1μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 63 0.50 Binding ≤ 10μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 400 0.45 Functional ≤ 10μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 400 0.45 Functional ≤ 10μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 400 0.45 Functional ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 400 0.45 Functional ≤ 10μM
Z80566 Z80566 U-937 (Histiocytic Lymphoma Cells) 400 0.45 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine regulates insulin secretion
DARPP-32 events
G alpha (q) signalling events
G alpha (s) signalling events
Muscarinic acetylcholine receptors

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