UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41587030
41587030

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Popular Name: (7Z)-9-methyl-3-[[(2S)-tetrahydrofuran-2-yl]methyl]-7-(2-thienylmethylene)-2,4-dihydrofuro[3,2-g][1, (7Z)-9-methyl-3-[[(2S)-tetrahydr…

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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) 3.50 6.79 -10.32 0 5 0 52 383.469 3 ↓
Lo Low (pH 4.5-6) 3.50 9.66 -45.84 1 5 1 53 384.477 3 ↓

Analogs

41587029
41587029

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Popular Name: (7Z)-9-methyl-3-[[(2R)-tetrahydrofuran-2-yl]methyl]-7-(2-thienylmethylene)-2,4-dihydrofuro[3,2-g][1, (7Z)-9-methyl-3-[[(2R)-tetrahydr…

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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) 3.50 6.71 -10.28 0 5 0 52 383.469 3 ↓
Lo Low (pH 4.5-6) 3.50 9.64 -45.94 1 5 1 53 384.477 3 ↓

Analogs

13718957
13718957
13718962
13718962

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Popular Name: (7Z)-9-methyl-7-[(3-methyl-2-thienyl)methylene]-3-[[(2S)-tetrahydrofuran-2-yl]methyl]-2,4-dihydrofur (7Z)-9-methyl-7-[(3-methyl-2-thi…

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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) 3.87 7.39 -10.43 0 5 0 52 397.496 3 ↓
Lo Low (pH 4.5-6) 3.87 10.26 -45.96 1 5 1 53 398.504 3 ↓

Analogs

13718957
13718957
13718962
13718962

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-9-methyl-7-[(3-methyl-2-thienyl)methylene]-3-[[(2R)-tetrahydrofuran-2-yl]methyl]-2,4-dihydrofur (7Z)-9-methyl-7-[(3-methyl-2-thi…

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) 3.87 7.31 -10.39 0 5 0 52 397.496 3 ↓
Lo Low (pH 4.5-6) 3.87 10.25 -46.07 1 5 1 53 398.504 3 ↓

Parameters Provided:

ring.id = 550650
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 = 550650 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=550650&filter.purchasability=annotated

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