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596486
596486

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Popular Name: 4-[2-[4-[4-[3-(2-pyridyl)-1H-pyrazol-4-yl]-2-pyridyl]phenoxy]ethyl]morpholine 4-[2-[4-[4-[3-(2-pyridyl)-1H-pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.35 Binding ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 209 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 12 0.35 Binding ≤ 1μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 12 0.35 Binding ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 209 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) 3.10 7.49 -13.55 1 7 0 76 427.508 7 ↓
Mid Mid (pH 6-8) 3.10 9.85 -45.04 2 7 1 77 428.516 7 ↓
Lo Low (pH 4.5-6) 3.10 10.08 -81.67 3 7 2 79 429.524 7 ↓

Parameters Provided:

ring.id = 226560
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 = 226560 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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