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Popular Name: 7-[2-[benzyl(methyl)amino]ethyl]-2-ureido-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide 7-[2-[benzyl(methyl)amino]ethyl]…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 4600 0.25 Binding ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 5100 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 4600 0.25 Binding ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 5100 0.25 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) 1.71 4.57 -51.92 6 8 1 120 425.538 7 ↓
Mid Mid (pH 6-8) 1.71 2.24 -15.89 5 8 0 119 424.53 7 ↓

Parameters Provided:

ring.id = 469263
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 = 469263 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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