UCSF
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Analogs

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Popular Name: (4R)-N-(2-morpholinoethyl)isothiochroman-4-amine (4R)-N-(2-morpholinoethyl)isothi…

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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) 1.86 5.17 -44.21 2 3 1 29 279.429 4 ↓
Hi High (pH 8-9.5) 1.86 3.97 -3.99 1 3 0 24 278.421 4 ↓
Lo Low (pH 4.5-6) 1.86 6.24 -38.12 2 3 1 26 279.429 4 ↓

Analogs

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Popular Name: (4S)-N-(2-morpholinoethyl)isothiochroman-4-amine (4S)-N-(2-morpholinoethyl)isothi…

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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) 1.86 5.17 -44.25 2 3 1 29 279.429 4 ↓
Hi High (pH 8-9.5) 1.86 4.34 -3.93 1 3 0 24 278.421 4 ↓
Lo Low (pH 4.5-6) 1.86 6.6 -39.97 2 3 1 26 279.429 4 ↓

Analogs

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Popular Name: (4S)-N-(2-methyl-2-morpholino-propyl)isothiochroman-4-amine (4S)-N-(2-methyl-2-morpholino-pr…

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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) 2.67 5 -3.36 1 3 0 24 306.475 4 ↓
Mid Mid (pH 6-8) 2.67 6.56 -40.36 2 3 1 29 307.483 4 ↓
Lo Low (pH 4.5-6) 2.67 7.28 -34.3 2 3 1 26 307.483 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(2-methyl-2-morpholino-propyl)isothiochroman-4-amine (4R)-N-(2-methyl-2-morpholino-pr…

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) 2.67 5.46 -3.26 1 3 0 24 306.475 4 ↓
Mid Mid (pH 6-8) 2.67 6.7 -39.93 2 3 1 29 307.483 4 ↓
Lo Low (pH 4.5-6) 2.67 7.76 -35.59 2 3 1 26 307.483 4 ↓

Parameters Provided:

ring.id = 548056
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 = 548056 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=548056&filter.purchasability=annotated

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