UCSF

ZINC13605099

Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 27 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) 3.69 6.28 -9.22 1 6 0 54 367.449 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 2 0.45 Binding ≤ 10μM
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 30 0.39 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 71 0.37 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_RAT P37136 Acetylcholinesterase, Rat 29.9 0.39 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 1.7 0.45 Binding ≤ 1μM
Q9JKC1_RAT Q9JKC1 Butyrylcholinesterase, Rat 5.8 0.43 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 230 0.34 Binding ≤ 1μM
ACES_RAT P37136 Acetylcholinesterase, Rat 29.9 0.39 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 1.7 0.45 Binding ≤ 10μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 1700 0.30 Binding ≤ 10μM
Q9JKC1_RAT Q9JKC1 Butyrylcholinesterase, Rat 5.8 0.43 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 230 0.34 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% )