UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3aS,7aR)-2-[(1R)-1-methyl-2-[4-[(5-methyl-2-thienyl)sulfonyl]piperazin-1-yl]-2-oxo-ethyl]-3a,4,7,7a (3aS,7aR)-2-[(1R)-1-methyl-2-[4-…

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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) 1.16 7.52 -18.8 0 8 0 95 451.57 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,7aR)-2-[(1S)-1-methyl-2-[4-[(5-methyl-2-thienyl)sulfonyl]piperazin-1-yl]-2-oxo-ethyl]-3a,4,7,7a (3aS,7aR)-2-[(1S)-1-methyl-2-[4-…

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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) 1.16 6.73 -18.88 0 8 0 95 451.57 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,7aR)-2-[(1R)-3-methyl-1-[4-[(5-methyl-2-thienyl)sulfonyl]piperazine-1-carbonyl]butyl]-3a,4,7,7a (3aS,7aR)-2-[(1R)-3-methyl-1-[4-…

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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) 2.47 9.79 -17.87 0 8 0 95 493.651 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,7aR)-2-[(1S)-3-methyl-1-[4-[(5-methyl-2-thienyl)sulfonyl]piperazine-1-carbonyl]butyl]-3a,4,7,7a (3aS,7aR)-2-[(1S)-3-methyl-1-[4-…

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) 2.47 8.57 -17.72 0 8 0 95 493.651 6 ↓

Parameters Provided:

ring.id = 136456
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 = 136456 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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