UCSF
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Analogs

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Popular Name: (1S)-1-cyclopropyl-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]ethanamine (1S)-1-cyclopropyl-N-[2-(1,1-dio…

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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) 0.84 2.45 -44.91 2 4 1 54 233.357 5 ↓
Hi High (pH 8-9.5) 0.84 1.26 -11.88 1 4 0 49 232.349 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]ethanamine (1R)-1-cyclopropyl-N-[2-(1,1-dio…

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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) 0.84 2.55 -44.86 2 4 1 54 233.357 5 ↓
Hi High (pH 8-9.5) 0.84 1.38 -11.63 1 4 0 49 232.349 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanamine N-(cyclopropylmethyl)-2-(1,1-dio…

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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) 0.15 2.14 -46.94 2 4 1 54 219.33 5 ↓
Hi High (pH 8-9.5) 0.15 0.79 -11.88 1 4 0 49 218.322 5 ↓

Parameters Provided:

ring.id = 74765
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 = 74765 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=74765&filter.purchasability=annotated

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