UCSF
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Analogs

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Popular Name: 2-[(E)-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-4-ethoxy-phenol 2-[(E)-[(3S)-1,1-dioxo-2,3-dihyd…

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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) 1.55 0.38 -15.38 1 5 0 76 281.333 4 ↓
Lo Low (pH 4.5-6) 1.55 1.2 -18.9 2 5 0 78 282.341 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(E)-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]iminomethyl]-4-ethoxy-phenol 2-[(E)-[(3R)-1,1-dioxo-2,3-dihyd…

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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) 1.55 0.37 -13.62 1 5 0 76 281.333 4 ↓
Lo Low (pH 4.5-6) 1.55 1.2 -17.82 2 5 0 78 282.341 4 ↓

Parameters Provided:

ring.id = 126050
filter.purchasability = annotated
page.format = targets
page.num = 1
iosrcn = adwords
iocnl3 = legacy
iocnl1 = google_adsense
iosrct = adnet

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 = 126050 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=126050&filter.purchasability=annotated

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