UCSF
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Analogs

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Popular Name: 6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]indoline-2,3-dione 6-[(3R)-3-(dimethylamino)pyrroli…

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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) 1.06 4.8 -52.28 2 5 1 58 260.317 2 ↓
Hi High (pH 8-9.5) 1.51 0.43 -47.42 0 5 -1 59 258.301 2 ↓
Mid Mid (pH 6-8) 1.06 2.4 -9.37 1 5 0 56 259.309 2 ↓

Analogs

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Popular Name: 6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]indoline-2,3-dione 6-[(3S)-3-(dimethylamino)pyrroli…

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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) 1.06 4.79 -52.19 2 5 1 58 260.317 2 ↓
Hi High (pH 8-9.5) 1.51 0.46 -47.64 0 5 -1 59 258.301 2 ↓
Mid Mid (pH 6-8) 1.06 2.42 -9.57 1 5 0 56 259.309 2 ↓

Analogs

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Popular Name: 6-[(3R)-3-(diethylamino)pyrrolidin-1-yl]indoline-2,3-dione 6-[(3R)-3-(diethylamino)pyrrolid…

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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) 1.81 5.82 -50.45 2 5 1 58 288.371 4 ↓
Hi High (pH 8-9.5) 2.27 1.84 -47.03 0 5 -1 59 286.355 4 ↓
Mid Mid (pH 6-8) 1.81 3.73 -8.94 1 5 0 56 287.363 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3S)-3-(diethylamino)pyrrolidin-1-yl]indoline-2,3-dione 6-[(3S)-3-(diethylamino)pyrrolid…

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) 1.81 5.81 -50.3 2 5 1 58 288.371 4 ↓
Hi High (pH 8-9.5) 2.27 1.73 -47.39 0 5 -1 59 286.355 4 ↓
Mid Mid (pH 6-8) 1.81 3.76 -8.89 1 5 0 56 287.363 4 ↓

Parameters Provided:

ring.id = 165261
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 = 165261 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=165261&filter.purchasability=annotated

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