UCSF

ZINC12504439

Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2008 34 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) 7.71 14.73 -58.89 4 4 2 52 454.662 11

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.97e-04 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 9 0.33 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 126 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_RAT P37136 Acetylcholinesterase, Rat 8.8 0.33 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 8.8 0.33 Binding ≤ 1μM
Q9JKC1_RAT Q9JKC1 Butyrylcholinesterase, Rat 126 0.28 Binding ≤ 1μM
ACES_RAT P37136 Acetylcholinesterase, Rat 8.8 0.33 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 8.8 0.33 Binding ≤ 10μM
Q9JKC1_RAT Q9JKC1 Butyrylcholinesterase, Rat 126 0.28 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% )