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

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 1760 0.21 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 641 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 641 0.23 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 1760 0.21 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 641 0.23 Binding ≤ 10μM

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) 6.84 16.29 -43.05 2 5 1 46 504.654 7 ↓

Parameters Provided:

ring.id = 228253
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 228253 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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