UCSF

ZINC13473789

Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 38 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) 8.74 17.12 -55.52 4 4 2 52 508.754 11

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 8 0.30 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 53 0.27 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 105 0.26 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 1.9 0.32 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 1.6 0.32 Binding ≤ 1μM
ACES_RAT P37136 Acetylcholinesterase, Rat 1.6 0.32 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 53 0.27 Binding ≤ 1μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 2 0.32 Binding ≤ 1μM
Q9JKC1_RAT Q9JKC1 Butyrylcholinesterase, Rat 105 0.26 Binding ≤ 1μM
ACES_RAT P37136 Acetylcholinesterase, Rat 1.6 0.32 Binding ≤ 10μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 1.9 0.32 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 1.6 0.32 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 2 0.32 Binding ≤ 10μM
Q9JKC1_RAT Q9JKC1 Butyrylcholinesterase, Rat 105 0.26 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 53 0.27 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% )