UCSF

ZINC03814239

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 31 Yes

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) 5.89 2.95 -51.54 1 3 1 24 417.548 7

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 18 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 18 0.35 Binding ≤ 1μM
ACES_MOUSE P21836 Acetylcholinesterase, Mouse 18 0.35 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 18 0.35 Binding ≤ 10μM
ACES_MOUSE P21836 Acetylcholinesterase, Mouse 18 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Neurotransmitter Clearance In The Synaptic Cleft
Synthesis of PC
Synthesis, secretion, and deacylation of Ghrelin

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