UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclopentanone (2R)-2-[(3R)-3-(dimethylamino)py…

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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) 0.56 4.35 -32.98 1 3 1 25 197.302 2 ↓
Hi High (pH 8-9.5) 0.56 1.94 -5.68 0 3 0 24 196.294 2 ↓
Mid Mid (pH 6-8) 0.56 4.35 -33.9 1 3 1 25 197.302 2 ↓

Analogs

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Popular Name: (2R)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]cyclopentanone (2R)-2-[(3S)-3-(dimethylamino)py…

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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) 0.56 4.36 -33.59 1 3 1 25 197.302 2 ↓
Hi High (pH 8-9.5) 0.56 1.97 -5.18 0 3 0 24 196.294 2 ↓
Mid Mid (pH 6-8) 0.56 4.39 -34.14 1 3 1 25 197.302 2 ↓

Analogs

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Popular Name: (2R)-2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]cyclopentanone (2R)-2-[(3R)-3-(diethylamino)pyr…

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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) 1.31 5.19 -28.76 1 3 1 25 225.356 4 ↓
Hi High (pH 8-9.5) 1.31 3.13 -3.62 0 3 0 24 224.348 4 ↓
Mid Mid (pH 6-8) 1.31 5.73 -34.07 1 3 1 25 225.356 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-3-(diethylamino)pyrrolidin-1-yl]cyclopentanone (2R)-2-[(3S)-3-(diethylamino)pyr…

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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) 1.31 5.16 -30.19 1 3 1 25 225.356 4 ↓
Hi High (pH 8-9.5) 1.31 3.01 -4.47 0 3 0 24 224.348 4 ↓
Mid Mid (pH 6-8) 1.31 5.57 -33.52 1 3 1 25 225.356 4 ↓

Analogs

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Popular Name: (2R)-2-pyrrolidin-1-ylcyclopentanone (2R)-2-pyrrolidin-1-ylcyclopenta…

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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) 0.81 5.64 -32.54 1 2 1 22 154.233 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-pyrrolidin-1-ylcyclopentanone (2S)-2-pyrrolidin-1-ylcyclopenta…

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) 0.81 5.65 -32.36 1 2 1 22 154.233 1 ↓

Parameters Provided:

ring.id = 322489
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 = 322489 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=322489&filter.purchasability=annotated

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