UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36161151
36161151

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Popular Name: (2S)-2-cyclopropyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine (2S)-2-cyclopropyl-2-(1,1-dioxo-…

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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) -0.29 -0.57 -59.58 3 4 1 65 233.357 3 ↓

Analogs

36161147
36161147

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Popular Name: (2R)-2-cyclopropyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine (2R)-2-cyclopropyl-2-(1,1-dioxo-…

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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) -0.29 -0.81 -56.38 3 4 1 65 233.357 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic (2R)-2-cyclopropyl-2-(1,1-dioxo-…

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) -1.82 3.36 -41.8 1 5 0 79 247.316 3 ↓
Hi High (pH 8-9.5) -1.82 1.3 -49.44 0 5 -1 78 246.308 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic (2S)-2-cyclopropyl-2-(1,1-dioxo-…

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) -1.82 3.33 -40.26 1 5 0 79 247.316 3 ↓
Hi High (pH 8-9.5) -1.82 1.41 -46.84 0 5 -1 78 246.308 3 ↓

Parameters Provided:

ring.id = 78757
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 = 78757 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=78757&filter.purchasability=annotated

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