UCSF

ZINC36294980

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 25th, 2009 32 No

Popular Name: (1S,3S,8R,9S,10R,13S,14S,17R)-17-[(1S,2R,4R)-4-ethyl-2-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2, (1S,3S,8R,9S,10R,13S,14S,17R)-17…

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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) 6.52 7.5 -5.33 3 3 0 61 444.7 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-6-E Acetylcholinesterase (cluster #6 Of 12), Eukaryotic Eukaryotes 890 0.26 Binding ≤ 10μM
Q9N1N9-2-E Butyrylcholinesterase (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 850 0.27 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 850 0.27 Binding ≤ 10μM
Q9N1N9_HORSE Q9N1N9 Butyrylcholinesterase, Horse 2300 0.25 Binding ≤ 10μM

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