UCSF

ZINC40918477

Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 27 No

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) -4.64 8.32 -72.54 2 6 2 59 376.497 8
Hi High (pH 8-9.5) -4.64 9.08 -71.48 1 6 1 62 375.489 8
Hi High (pH 8-9.5) -4.64 9.83 -87.63 0 6 0 65 374.481 8

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 718 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 0.49 0.48 Binding ≤ 1μM
CHLE_HORSE P81908 Cholinesterase, Horse 718 0.32 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 0.49 0.48 Binding ≤ 10μM
CHLE_HORSE P81908 Cholinesterase, Horse 718 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Neurotransmitter Clearance In The Synaptic Cleft
Synthesis of PC

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