UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(3-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide 2-(3-benzyl-2,4-dioxo-1,3,8-tria…

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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) 0.67 4.53 -23.36 2 9 0 108 414.491 5 ↓
Hi High (pH 8-9.5) 0.11 4.26 -58.12 1 9 -1 121 413.483 5 ↓
Mid Mid (pH 6-8) 0.67 6.69 -65.13 3 9 1 109 415.499 5 ↓

Analogs

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Popular Name: 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-(5-methyl-1,3,4-thiadiaz 2-[3-[(4-chlorophenyl)methyl]-2,…

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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) 1.34 5.05 -22.72 2 9 0 108 448.936 5 ↓
Hi High (pH 8-9.5) 0.79 4.79 -55.18 1 9 -1 121 447.928 5 ↓
Mid Mid (pH 6-8) 1.34 7.21 -65.27 3 9 1 109 449.944 5 ↓

Analogs

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Popular Name: 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-(5-methyl-1,3,4-thiadiaz 2-[3-[(4-fluorophenyl)methyl]-2,…

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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) 0.83 4.6 -23.18 2 9 0 108 432.481 5 ↓
Hi High (pH 8-9.5) 0.28 4.33 -55.18 1 9 -1 121 431.473 5 ↓
Mid Mid (pH 6-8) 0.83 6.76 -65.83 3 9 1 109 433.489 5 ↓

Analogs

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Popular Name: 2-[1,3-dioxo-2-(p-tolylmethyl)-2,4,8-triazaspiro[4.5]decan-8-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)a 2-[1,3-dioxo-2-(p-tolylmethyl)-2…

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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) 1.12 5.21 -23.41 2 9 0 108 428.518 5 ↓
Hi High (pH 8-9.5) 0.56 4.93 -58.53 1 9 -1 121 427.51 5 ↓
Mid Mid (pH 6-8) 1.12 7.37 -65.08 3 9 1 109 429.526 5 ↓

Parameters Provided:

ring.id = 113397
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 = 113397 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=113397&filter.purchasability=annotated

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