UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-N-[(3R)-1,1-dioxothian-3-yl]isothiochroman-4-amine (4R)-N-[(3R)-1,1-dioxothian-3-yl…

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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) 1.78 4.45 -55.75 2 3 1 51 298.453 2 ↓
Mid Mid (pH 6-8) 1.78 3.98 -12.87 1 3 0 46 297.445 2 ↓

Analogs

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Popular Name: (4S)-N-[(3R)-1,1-dioxothian-3-yl]isothiochroman-4-amine (4S)-N-[(3R)-1,1-dioxothian-3-yl…

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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) 1.78 5.08 -56.63 2 3 1 51 298.453 2 ↓
Mid Mid (pH 6-8) 1.78 4.41 -11.96 1 3 0 46 297.445 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(3S)-1,1-dioxothian-3-yl]isothiochroman-4-amine (4R)-N-[(3S)-1,1-dioxothian-3-yl…

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) 1.78 5.08 -56.67 2 3 1 51 298.453 2 ↓
Mid Mid (pH 6-8) 1.78 3.92 -12.92 1 3 0 46 297.445 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(3S)-1,1-dioxothian-3-yl]isothiochroman-4-amine (4S)-N-[(3S)-1,1-dioxothian-3-yl…

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) 1.78 4.46 -55.84 2 3 1 51 298.453 2 ↓
Mid Mid (pH 6-8) 1.78 4.43 -13.21 1 3 0 46 297.445 2 ↓

Parameters Provided:

ring.id = 289653
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 = 289653 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=289653&filter.purchasability=annotated

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