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Popular Name: 7-[2-(4-methylpiperazin-1-yl)ethoxy]-4-[2-(2-pyridyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl]quin 7-[2-(4-methylpiperazin-1-yl)eth…

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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 100 0.29 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 919 0.25 Functional ≤ 10μM
Z80951-1-O NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other Other 54 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 100 0.29 Binding ≤ 1μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 100 0.29 Binding ≤ 10μM
Z50594 Z50594 Mus Musculus 919 0.25 Functional ≤ 10μM
Z80951 Z80951 NIH3T3 (Fibroblasts) 54 0.30 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) 3.38 10.31 -45.89 1 7 1 61 455.586 6 ↓
Mid Mid (pH 6-8) 3.38 10.23 -45.28 1 7 1 61 455.586 6 ↓
Mid Mid (pH 6-8) 3.38 7.84 -15.09 0 7 0 59 454.578 6 ↓

Parameters Provided:

ring.id = 139242
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 = 139242 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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