UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(5-quinolyl)methanone [(3aS,6aS)-3,3a,4,5,6,6a-hexahyd…

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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) 1.30 5.33 -46.38 2 4 1 50 268.34 1 ↓
Hi High (pH 8-9.5) 1.30 3.9 -11.79 1 4 0 45 267.332 1 ↓

Analogs

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Popular Name: [(2R,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(5-quinolyl)methanone [(2R,3aR,6aR)-2-methyl-3,3a,4,5,…

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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) 2.53 6.15 -51.89 2 4 1 50 282.367 1 ↓
Hi High (pH 8-9.5) 2.53 4.73 -10.37 1 4 0 45 281.359 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3aR,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(5-quinolyl)methanone [(2S,3aR,6aR)-2-methyl-3,3a,4,5,…

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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) 2.53 6.11 -52.65 2 4 1 50 282.367 1 ↓
Hi High (pH 8-9.5) 2.53 4.66 -10.25 1 4 0 45 281.359 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(5-quinolyl)methanone [(2R,3aS,6aR)-2-methyl-3,3a,4,5,…

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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) 2.53 5.67 -54.19 2 4 1 50 282.367 1 ↓
Hi High (pH 8-9.5) 2.53 4.2 -9.75 1 4 0 45 281.359 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(5-quinolyl)methanone [(2S,3aS,6aR)-2-methyl-3,3a,4,5,…

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) 2.53 5.88 -48.01 2 4 1 50 282.367 1 ↓
Hi High (pH 8-9.5) 2.53 4.42 -11.64 1 4 0 45 281.359 1 ↓

Parameters Provided:

ring.id = 214986
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 = 214986 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=214986&filter.purchasability=annotated

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