UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5R)-5-[2-(4-fluorophenyl)ethynyl]-5-[(6-methoxy-1-oxo-isoindolin-2-yl)methyl]imidazolidine-2,4-dion (5R)-5-[2-(4-fluorophenyl)ethyny…

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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 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA17_HUMAN P78536 ADAM17, Human 0.26 0.46 Binding ≤ 1μM
ADA17_HUMAN P78536 ADAM17, Human 0.26 0.46 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) 1.66 5.32 -17.39 2 7 0 88 393.374 3 ↓
Mid Mid (pH 6-8) 1.84 2.7 -48.62 1 7 -1 94 392.366 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-[2-(3-fluorophenyl)ethynyl]-5-[(6-methoxy-1-oxo-isoindolin-2-yl)methyl]imidazolidine-2,4-dion (5R)-5-[2-(3-fluorophenyl)ethyny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA17-1-E ADAM17 (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA17_HUMAN P78536 ADAM17, Human 0.2 0.47 Binding ≤ 1μM
ADA17_HUMAN P78536 ADAM17, Human 0.2 0.47 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) 1.64 5.32 -19.22 2 7 0 88 393.374 3 ↓
Mid Mid (pH 6-8) 1.82 2.7 -50.78 1 7 -1 94 392.366 3 ↓

Parameters Provided:

ring.id = 369867
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 = 369867 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=369867&filter.purchasability=annotated

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