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Popular Name: (5R)-5-[2-(1H-benzimidazol-5-yl)ethynyl]-5-[(6-methoxy-1-oxo-isoindolin-2-yl)methyl]imidazolidine-2, (5R)-5-[2-(1H-benzimidazol-5-yl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA17-1-E ADAM17 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA17_HUMAN P78536 ADAM17, Human 0.6 0.42 Binding ≤ 1μM
ADA17_HUMAN P78536 ADAM17, Human 0.6 0.42 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) 0.96 4.89 -22.9 3 9 0 116 415.409 3 ↓
Mid Mid (pH 6-8) 1.15 2.26 -59.17 2 9 -1 123 414.401 3 ↓
Lo Low (pH 4.5-6) 0.96 5.38 -48.01 4 9 1 118 416.417 3 ↓

Parameters Provided:

ring.id = 369742
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 = 369742 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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