UCSF
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Popular Name: [1-[8-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octyl]-4-piperidyl] [1-[8-[[(2R)-2-hydroxy-2-(8-hydr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.26 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 3.4 0.26 Binding ≤ 1μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.32 0.29 Binding ≤ 1μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 3.4 0.26 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.32 0.29 Binding ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 0.32 0.29 Functional ≤ 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) 5.10 13.4 -123.29 6 9 1 136 627.806 16 ↓
Hi High (pH 8-9.5) 5.10 11.2 -83.15 5 9 0 134 626.798 16 ↓
Hi High (pH 8-9.5) 5.10 12.05 -76.76 5 9 0 131 626.798 16 ↓

Parameters Provided:

ring.id = 465870
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 = 465870 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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