UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]acetyl]piperidin-4-one 1-[2-[4-[(1R)-1-methylpropyl]pip…

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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) 0.37 5.53 -39.67 1 5 1 45 282.408 4 ↓
Hi High (pH 8-9.5) 0.37 3.61 -9.94 0 5 0 44 281.4 4 ↓

Analogs

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Popular Name: 1-[2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]acetyl]piperidin-4-one 1-[2-[4-[(1S)-1-methylpropyl]pip…

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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) 0.37 5.55 -40.12 1 5 1 45 282.408 4 ↓
Hi High (pH 8-9.5) 0.37 3.62 -9.96 0 5 0 44 281.4 4 ↓

Analogs

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Popular Name: 1-[2-(4-tert-butylpiperazin-1-yl)acetyl]piperidin-4-one 1-[2-(4-tert-butylpiperazin-1-yl…

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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) 0.34 5.18 -38.88 1 5 1 45 282.408 3 ↓
Hi High (pH 8-9.5) 0.34 3.03 -10.21 0 5 0 44 281.4 3 ↓
Mid Mid (pH 6-8) 0.34 5.21 -45.94 1 5 1 45 282.408 3 ↓

Analogs

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Popular Name: 1-[2-(4-isopropylpiperazin-1-yl)acetyl]piperidin-4-one 1-[2-(4-isopropylpiperazin-1-yl)…

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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 4.96 -39.73 1 5 1 45 268.381 3 ↓
Mid Mid (pH 6-8) -0.17 4.92 -45.84 1 5 1 45 268.381 3 ↓
Mid Mid (pH 6-8) -0.17 2.71 -10.54 0 5 0 44 267.373 3 ↓

Parameters Provided:

ring.id = 392323
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 = 392323 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=392323&filter.purchasability=annotated

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