UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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Popular Name: (5R)-5-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridyl]-3-fluoro-phenyl]ethynyl]-5-[(6-methoxy- (5R)-5-[2-[4-[6-(4-ethylpiperazi…

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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 0.1 0.32 Binding ≤ 1μM
ADA17_HUMAN P78536 ADAM17, Human 0.1 0.32 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) 2.68 8.59 -52.7 4 11 1 129 599.643 6 ↓
Hi High (pH 8-9.5) 2.87 3.73 -56.41 2 11 -1 134 597.627 6 ↓
Hi High (pH 8-9.5) 2.87 4.58 -76.27 2 11 -1 138 597.627 6 ↓

Parameters Provided:

ring.id = 370254
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 = 370254 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=370254&filter.purchasability=annotated

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