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Popular Name: 2-[2,3-dimethyl-4-[2-prop-2-ynoxy-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-phenoxy]acet 2-[2,3-dimethyl-4-[2-prop-2-ynox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 6100 0.20 Binding ≤ 10μM
PPARD-2-E Peroxisome Proliferator-activated Receptor Delta (cluster #2 Of 2), Eukaryotic Eukaryotes 54 0.28 Binding ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPARA_HUMAN Q07869 Peroxisome Proliferator-activated Receptor Alpha, Human 210 0.26 Binding ≤ 1μM
PPARD_HUMAN Q03181 Peroxisome Proliferator-activated Receptor Delta, Human 4 0.33 Binding ≤ 1μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 300 0.25 Binding ≤ 1μM
PPARA_HUMAN Q07869 Peroxisome Proliferator-activated Receptor Alpha, Human 210 0.26 Binding ≤ 10μM
PPARD_HUMAN Q03181 Peroxisome Proliferator-activated Receptor Delta, Human 4 0.33 Binding ≤ 10μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 300 0.25 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) 6.65 15.66 -52.26 0 5 -1 68 515.529 11 ↓

Parameters Provided:

ring.id = 590250
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 = 590250 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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