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Popular Name: 4-((3-(2-Fluoro-6-methoxyphenoxy)azetidin-1-yl)methyl)-5-methyl-1-phenyl-1H-pyrazole 4-((3-(2-Fluoro-6-methoxyphenoxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 76 0.37 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 148 0.35 Binding ≤ 10μM
SMO-1-E Smoothened Homolog (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 76 0.37 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 148 0.35 Binding ≤ 1μM
SMO_HUMAN Q99835 Smoothened Homolog, Human 124 0.36 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 76 0.37 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 148 0.35 Binding ≤ 10μM
SMO_HUMAN Q99835 Smoothened Homolog, Human 124 0.36 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) 3.07 7.69 -12.02 0 5 0 40 367.424 6 ↓
Mid Mid (pH 6-8) 3.07 10.82 -41.6 1 5 1 41 368.432 6 ↓

Parameters Provided:

ring.id = 188087
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 = 188087 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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