UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5S)-3-[[cyclopropylmethyl(ethyl)amino]methyl]-5-isobutyl-imidazolidine-2,4-dione (5S)-3-[[cyclopropylmethyl(ethyl…

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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) 2.08 6.75 -31.71 2 5 1 54 268.381 7 ↓
Mid Mid (pH 6-8) 2.08 4.53 -6.46 1 5 0 53 267.373 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-[[cyclopropylmethyl(ethyl)amino]methyl]-5-isobutyl-imidazolidine-2,4-dione (5R)-3-[[cyclopropylmethyl(ethyl…

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) 2.08 6.95 -31.6 2 5 1 54 268.381 7 ↓
Mid Mid (pH 6-8) 2.08 4.44 -6.85 1 5 0 53 267.373 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-[[cyclopropylmethyl(methyl)amino]methyl]-5-isobutyl-imidazolidine-2,4-dione (5R)-3-[[cyclopropylmethyl(methy…

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) 1.70 6.21 -34.17 2 5 1 54 254.354 6 ↓
Mid Mid (pH 6-8) 1.70 3.77 -6.72 1 5 0 53 253.346 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-[[cyclopropylmethyl(methyl)amino]methyl]-5-isobutyl-imidazolidine-2,4-dione (5S)-3-[[cyclopropylmethyl(methy…

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) 1.70 5.89 -33.86 2 5 1 54 254.354 6 ↓
Mid Mid (pH 6-8) 1.70 3.58 -6.67 1 5 0 53 253.346 6 ↓

Parameters Provided:

ring.id = 461386
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 = 461386 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=461386&filter.purchasability=annotated

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