UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: methyl methyl

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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) 1.87 5.44 -45.63 2 6 1 63 312.434 5 ↓
Hi High (pH 8-9.5) 1.87 4.2 -13.75 1 6 0 62 311.426 5 ↓
Lo Low (pH 4.5-6) 1.87 7.71 -95.43 3 6 2 64 313.442 5 ↓

Analogs

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Popular Name: 2-(azocan-1-yl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methyl-pyrrolidin-3-yl]acetamide 2-(azocan-1-yl)-N-[(3R,5S)-5-(hy…

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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) 1.37 4.41 -86.05 4 5 2 58 285.432 4 ↓
Hi High (pH 8-9.5) 1.37 1.91 -40.35 3 5 1 57 284.424 4 ↓

Parameters Provided:

ring.id = 398769
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 = 398769 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=398769&filter.purchasability=annotated

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