UCSF

ZINC56861386

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 10th, 2011 36 No

Popular Name: [(3aR,8bR)-3,4,8b-trimethyl-3-phenethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] [(3aR,8bR)-3,4,8b-trimethyl-3-ph…

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

    None

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) 2.98 17.53 -41.48 1 5 1 42 484.664 7 ↓

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 300 0.25 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 51 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 300 0.25 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 51 0.28 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 300 0.25 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 51 0.28 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

Rings

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

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