UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(2R)-2-(diethylamino)-2-phenyl-ethyl]imidazolidine-2,4,5-trione 1-[(2R)-2-(diethylamino)-2-pheny…

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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) 1.33 1.97 -31.25 1 6 0 79 289.335 6 ↓
Hi High (pH 8-9.5) 1.33 0.23 -38.49 0 6 -1 78 288.327 6 ↓
Mid Mid (pH 6-8) 0.87 4.61 -33.55 2 6 1 76 290.343 6 ↓

Analogs

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Popular Name: 1-[(2S)-2-(diethylamino)-2-phenyl-ethyl]imidazolidine-2,4,5-trione 1-[(2S)-2-(diethylamino)-2-pheny…

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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) 1.33 2.28 -33.44 1 6 0 79 289.335 6 ↓
Hi High (pH 8-9.5) 1.33 0.15 -38.08 0 6 -1 78 288.327 6 ↓
Mid Mid (pH 6-8) 0.87 4.77 -32.29 2 6 1 76 290.343 6 ↓

Analogs

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Popular Name: 1-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]imidazolidine-2,4,5-trione 1-[(2R)-2-(dimethylamino)-2-(3-m…

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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) 0.61 0.88 -55.74 1 7 0 89 291.307 5 ↓
Hi High (pH 8-9.5) 0.61 -1.59 -38.33 0 7 -1 87 290.299 5 ↓
Mid Mid (pH 6-8) 0.15 1.19 -7.35 1 7 0 84 291.307 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]imidazolidine-2,4,5-trione 1-[(2S)-2-(dimethylamino)-2-(3-m…

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) 0.61 0.66 -55.68 1 7 0 89 291.307 5 ↓
Hi High (pH 8-9.5) 0.61 -1.41 -38.72 0 7 -1 87 290.299 5 ↓
Mid Mid (pH 6-8) 0.15 1.22 -7.67 1 7 0 84 291.307 5 ↓

Parameters Provided:

ring.id = 568225
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 = 568225 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=568225&filter.purchasability=annotated

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