UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5R)-3-(1-isoquinolylmethyl)-5-methyl-2-thioxo-imidazolidin-4-one (5R)-3-(1-isoquinolylmethyl)-5-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) 1.80 6.47 -13.4 1 4 0 45 271.345 2 ↓
Mid Mid (pH 6-8) 1.80 7.53 -33.01 2 4 1 46 272.353 2 ↓

Analogs

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Popular Name: (5S)-3-(1-isoquinolylmethyl)-5-methyl-2-thioxo-imidazolidin-4-one (5S)-3-(1-isoquinolylmethyl)-5-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) 1.80 6.47 -13.67 1 4 0 45 271.345 2 ↓
Mid Mid (pH 6-8) 1.80 7.53 -32.66 2 4 1 46 272.353 2 ↓

Analogs

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Popular Name: (5R)-3-(1-isoquinolylmethyl)-5-(2-methylsulfanylethyl)-2-thioxo-imidazolidin-4-one (5R)-3-(1-isoquinolylmethyl)-5-(…

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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) 2.25 8.51 -13.87 1 4 0 45 331.466 5 ↓
Mid Mid (pH 6-8) 2.25 9.57 -35.59 2 4 1 46 332.474 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-(1-isoquinolylmethyl)-5-(2-methylsulfanylethyl)-2-thioxo-imidazolidin-4-one (5S)-3-(1-isoquinolylmethyl)-5-(…

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) 2.25 8.51 -14.55 1 4 0 45 331.466 5 ↓
Mid Mid (pH 6-8) 2.25 9.57 -33.83 2 4 1 46 332.474 5 ↓

Parameters Provided:

ring.id = 395492
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 = 395492 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=395492&filter.purchasability=annotated

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