UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2Z)-8-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(4-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzo (2Z)-8-[(3R)-1,1-dioxothiolan-3-…

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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) 1.46 3.14 -19.27 0 7 0 90 412.467 2 ↓
Lo Low (pH 4.5-6) 1.46 3.62 -55.54 1 7 1 91 413.475 2 ↓

Analogs

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Popular Name: (2Z)-8-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2-(4-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzo (2Z)-8-[(3S)-1,1-dioxothiolan-3-…

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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) 1.46 3.46 -19.65 0 7 0 90 412.467 2 ↓
Lo Low (pH 4.5-6) 1.46 3.93 -57.94 1 7 1 91 413.475 2 ↓

Analogs

12442588
12442588
12442590
12442590

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Popular Name: (2Z)-8-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-o (2Z)-8-[(3R)-1,1-dioxothiolan-3-…

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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) 1.08 2.5 -19.37 0 7 0 90 398.44 2 ↓
Lo Low (pH 4.5-6) 1.08 2.97 -55.76 1 7 1 91 399.448 2 ↓

Analogs

12442588
12442588
12442590
12442590

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-pyridylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-o (2Z)-8-[(3S)-1,1-dioxothiolan-3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.08 2.81 -19.78 0 7 0 90 398.44 2 ↓
Lo Low (pH 4.5-6) 1.08 3.29 -58.22 1 7 1 91 399.448 2 ↓

Parameters Provided:

ring.id = 561031
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 = 561031 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=561031&filter.purchasability=annotated

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