UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [4-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1,1-dioxo-thian-4-yl]methanamine [4-[4-[(1R)-1-methylpropyl]piper…

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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) 0.11 1.11 -123.6 4 5 2 69 305.488 4 ↓
Hi High (pH 8-9.5) 0.11 -0.8 -62.38 3 5 1 68 304.48 4 ↓
Hi High (pH 8-9.5) 0.11 -1.59 -9.77 2 5 0 67 303.472 4 ↓

Analogs

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Popular Name: [4-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1,1-dioxo-thian-4-yl]methanamine [4-[4-[(1S)-1-methylpropyl]piper…

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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) 0.11 1.11 -123.01 4 5 2 69 305.488 4 ↓
Hi High (pH 8-9.5) 0.11 -0.77 -62.62 3 5 1 68 304.48 4 ↓
Hi High (pH 8-9.5) 0.11 -1.59 -9.71 2 5 0 67 303.472 4 ↓

Analogs

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Popular Name: [4-(4-isobutylpiperazin-1-yl)-1,1-dioxo-thian-4-yl]methanamine [4-(4-isobutylpiperazin-1-yl)-1,…

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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) 0.02 1.46 -125.29 4 5 2 69 305.488 4 ↓
Hi High (pH 8-9.5) 0.02 -0.42 -62.45 3 5 1 68 304.48 4 ↓
Hi High (pH 8-9.5) 0.02 -1.21 -9.92 2 5 0 67 303.472 4 ↓

Parameters Provided:

ring.id = 391666
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 = 391666 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=391666&filter.purchasability=annotated

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