UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-3-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]pyrrolidine-2,5-dione (3R)-3-[[(1R,8R)-2,3,5,6,7,8-hex…

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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) -0.82 1.1 -39.04 3 5 1 63 224.284 2 ↓
Hi High (pH 8-9.5) -0.82 -1.42 -6.98 2 5 0 61 223.276 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]pyrrolidine-2,5-dione (3R)-3-[[(1R,8S)-2,3,5,6,7,8-hex…

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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) -0.82 0.56 -38.03 3 5 1 63 224.284 2 ↓
Hi High (pH 8-9.5) -0.82 -2.03 -7 2 5 0 61 223.276 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]pyrrolidine-2,5-dione (3R)-3-[[(1S,8R)-2,3,5,6,7,8-hex…

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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) -0.82 0.6 -39.5 3 5 1 63 224.284 2 ↓
Hi High (pH 8-9.5) -0.82 -1.96 -7.27 2 5 0 61 223.276 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]pyrrolidine-2,5-dione (3R)-3-[[(1S,8S)-2,3,5,6,7,8-hex…

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) -0.82 0.99 -39.06 3 5 1 63 224.284 2 ↓
Hi High (pH 8-9.5) -0.82 -1.58 -8.02 2 5 0 61 223.276 2 ↓

Parameters Provided:

ring.id = 588620
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 = 588620 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=588620&filter.purchasability=annotated

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