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Popular Name: N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-6-phenyl-pyridazin-3-amine N-[5-(3,4-dihydro-1H-isoquinolin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 10000 0.25 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 310 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 310 0.33 Binding ≤ 1μM
ACES_TORCA P04058 Acetylcholinesterase, Torca 10000 0.25 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 310 0.33 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) 4.74 13.54 -86.71 3 4 2 43 374.532 8 ↓
Hi High (pH 8-9.5) 4.74 11.1 -11.42 1 4 0 41 372.516 8 ↓
Mid Mid (pH 6-8) 4.74 13.45 -81.51 3 4 2 43 374.532 8 ↓

Parameters Provided:

ring.id = 227396
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 = 227396 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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