UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R,4S)-2-(6-methoxy-2-naphthyl)thiazolidine-4-carboxylic (2R,4S)-2-(6-methoxy-2-naphthyl)…

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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) 1.05 6.7 -34.08 2 4 0 66 289.356 3 ↓
Hi High (pH 8-9.5) 1.05 5.63 -48.35 1 4 -1 61 288.348 3 ↓

Analogs

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Popular Name: (2S,4S)-2-(6-methoxy-2-naphthyl)thiazolidine-4-carboxylic (2S,4S)-2-(6-methoxy-2-naphthyl)…

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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) 1.05 6.74 -37.32 2 4 0 66 289.356 3 ↓
Hi High (pH 8-9.5) 1.05 5.86 -47.84 1 4 -1 61 288.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-(6-methoxy-2-naphthyl)thiazolidine-4-carboxylic (2R,4R)-2-(6-methoxy-2-naphthyl)…

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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) 1.05 6.75 -37.18 2 4 0 66 289.356 3 ↓
Hi High (pH 8-9.5) 1.05 5.44 -45.61 1 4 -1 61 288.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-2-(6-methoxy-2-naphthyl)thiazolidine-4-carboxylic (2S,4R)-2-(6-methoxy-2-naphthyl)…

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) 1.05 6.68 -34.27 2 4 0 66 289.356 3 ↓
Hi High (pH 8-9.5) 1.05 5.76 -43.14 1 4 -1 61 288.348 3 ↓

Parameters Provided:

ring.id = 47898
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 = 47898 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=47898&filter.purchasability=annotated

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