UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[6-fluoro-3-[2-(4-methoxyphenyl)ethynyl]quinoxalin-2-yl]oxyethoxy]-N,N-dimethyl-ethanamine 2-[2-[6-fluoro-3-[2-(4-methoxyph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CTNB1-2-E Catenin Beta-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2340 0.26 Binding ≤ 10μM
WNT2-1-E Protein Wnt-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2340 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CTNB1_HUMAN P35222 Catenin Beta-1, Human 2340 0.26 Binding ≤ 10μM
WNT2_HUMAN P09544 Protein Wnt-2, Human 2340 0.26 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) 3.70 8.63 -39.71 1 6 1 58 410.469 8 ↓
Hi High (pH 8-9.5) 3.70 6.08 -11.03 0 6 0 57 409.461 8 ↓

Parameters Provided:

ring.id = 367109
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 = 367109 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=367109&filter.purchasability=annotated

Embed Link to Results