UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S,4R,4aS,8aR)-3-hydroxy-4-isopropyl-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic (3S,4R,4aS,8aR)-3-hydroxy-4-isop…

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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) 3.69 6.48 -49.94 1 3 -1 60 249.33 2 ↓
Lo Low (pH 4.5-6) 3.69 4.54 -5.87 2 3 0 58 250.338 2 ↓

Analogs

33754291
33754291
33754293
33754293
33754294
33754294

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,4aS,8aR)-4-[(1R)-2-hydroxy-1-methyl-ethyl]-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxy (4S,4aS,8aR)-4-[(1R)-2-hydroxy-1…

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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) 2.84 6.11 -50.87 1 3 -1 60 249.33 3 ↓
Lo Low (pH 4.5-6) 2.84 4.16 -6.69 2 3 0 58 250.338 3 ↓

Analogs

33754291
33754291
33754293
33754293
33754294
33754294
5377423
5377423

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,4aS,8aR)-4-[(1S)-2-hydroxy-1-methyl-ethyl]-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxy (4S,4aS,8aR)-4-[(1S)-2-hydroxy-1…

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) 2.84 6.11 -50.49 1 3 -1 60 249.33 3 ↓
Lo Low (pH 4.5-6) 2.84 4.16 -6.67 2 3 0 58 250.338 3 ↓

Parameters Provided:

ring.id = 543614
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 = 543614 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=543614&filter.purchasability=annotated

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