UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(1S)-2-cyclopropyl-1-methyl-ethyl]piperazine-2,6-dione 4-[(1S)-2-cyclopropyl-1-methyl-e…

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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) 1.10 3.18 -46.95 2 4 1 51 197.258 3 ↓
Mid Mid (pH 6-8) 1.10 1.1 -7.72 1 4 0 49 196.25 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-2-cyclopropyl-1-methyl-ethyl]piperazine-2,6-dione 4-[(1R)-2-cyclopropyl-1-methyl-e…

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) 1.10 3.22 -47.66 2 4 1 51 197.258 3 ↓
Mid Mid (pH 6-8) 1.10 1.25 -7.63 1 4 0 49 196.25 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-(cyclopropylmethyl)propyl]piperazine-2,6-dione 4-[(1S)-1-(cyclopropylmethyl)pro…

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) 1.64 3.52 -43.8 2 4 1 51 211.285 4 ↓
Mid Mid (pH 6-8) 1.64 1.71 -7.48 1 4 0 49 210.277 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-(cyclopropylmethyl)propyl]piperazine-2,6-dione 4-[(1R)-1-(cyclopropylmethyl)pro…

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) 1.64 3.63 -45.79 2 4 1 51 211.285 4 ↓
Mid Mid (pH 6-8) 1.64 1.82 -7.39 1 4 0 49 210.277 4 ↓

Parameters Provided:

ring.id = 389620
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 = 389620 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=389620&filter.purchasability=annotated

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