UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-one 1-[2-[(3R)-3-(dimethylamino)pyrr…

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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) -0.58 4.13 -47.19 1 5 1 45 254.354 3 ↓
Hi High (pH 8-9.5) -0.58 1.74 -10.34 0 5 0 44 253.346 3 ↓
Mid Mid (pH 6-8) -0.58 4.01 -44.69 1 5 1 45 254.354 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-one 1-[2-[(3S)-3-(dimethylamino)pyrr…

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) -0.58 4.17 -46.25 1 5 1 45 254.354 3 ↓
Hi High (pH 8-9.5) -0.58 1.77 -11 0 5 0 44 253.346 3 ↓
Mid Mid (pH 6-8) -0.58 4.05 -45.66 1 5 1 45 254.354 3 ↓

Analogs

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Popular Name: 1-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-one 1-[2-[(3R)-3-(diethylamino)pyrro…

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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) 0.17 5.19 -45.23 1 5 1 45 282.408 5 ↓
Hi High (pH 8-9.5) 0.17 3.07 -10.16 0 5 0 44 281.4 5 ↓
Mid Mid (pH 6-8) 0.17 7.44 -120.79 2 5 2 46 283.416 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(3S)-3-(diethylamino)pyrrolidin-1-yl]acetyl]piperidin-4-one 1-[2-[(3S)-3-(diethylamino)pyrro…

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) 0.17 5.22 -44.14 1 5 1 45 282.408 5 ↓
Hi High (pH 8-9.5) 0.17 3.14 -10.21 0 5 0 44 281.4 5 ↓
Mid Mid (pH 6-8) 0.17 5.41 -46.01 1 5 1 45 282.408 5 ↓

Parameters Provided:

ring.id = 322408
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 = 322408 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=322408&filter.purchasability=annotated

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