UCSF
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Analogs

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Popular Name: 6-[(3S,4S)-4-aminotetrahydropyran-3-yl]oxy-3,4-dihydro-1H-quinolin-2-one 6-[(3S,4S)-4-aminotetrahydropyra…

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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) 0.63 1.73 -54.35 4 5 1 75 263.317 2 ↓
Hi High (pH 8-9.5) 0.63 1.35 -10.3 3 5 0 74 262.309 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3R,4S)-4-aminotetrahydropyran-3-yl]oxy-3,4-dihydro-1H-quinolin-2-one 6-[(3R,4S)-4-aminotetrahydropyra…

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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) 0.63 1.35 -51.23 4 5 1 75 263.317 2 ↓
Hi High (pH 8-9.5) 0.63 1.06 -7.83 3 5 0 74 262.309 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3S,4R)-4-aminotetrahydropyran-3-yl]oxy-3,4-dihydro-1H-quinolin-2-one 6-[(3S,4R)-4-aminotetrahydropyra…

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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) 0.63 1.36 -51.51 4 5 1 75 263.317 2 ↓
Hi High (pH 8-9.5) 0.63 0.98 -8.13 3 5 0 74 262.309 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3R,4R)-4-aminotetrahydropyran-3-yl]oxy-3,4-dihydro-1H-quinolin-2-one 6-[(3R,4R)-4-aminotetrahydropyra…

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) 0.63 1.73 -53.74 4 5 1 75 263.317 2 ↓
Hi High (pH 8-9.5) 0.63 1.42 -8.6 3 5 0 74 262.309 2 ↓

Parameters Provided:

ring.id = 589473
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 = 589473 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=589473&filter.purchasability=annotated

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