UCSF

ZINC13797569

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 24 Yes

Popular Name: [(3aR,8bS)-8b-methyl-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]indol-7-yl] [(3aR,8bS)-8b-methyl-2,3,3a,4-te…

Find On: PubMed — Wikipedia — Google

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) 3.55 5.99 -38.59 4 5 1 67 324.404 3 ↓
Hi High (pH 8-9.5) 3.55 5.36 -7.91 3 5 0 62 323.396 3 ↓

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 285 0.38 Binding ≤ 10μM
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 830 0.35 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 396 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 830 0.35 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 396 0.37 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 830 0.35 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 396 0.37 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.