UCSF

ZINC66066582

Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 39 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) -2.92 16.35 -84.57 2 8 2 78 525.701 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 21 0.28 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 4 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 20.8929613 0.28 Binding ≤ 1μM
CHLE_HORSE P81908 Cholinesterase, Horse 3.9536662 0.30 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 20.8929613 0.28 Binding ≤ 10μM
CHLE_HORSE P81908 Cholinesterase, Horse 3.9536662 0.30 Binding ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.