UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

48596519
48596519
48697087
48697087
48697088
48697088
48781157
48781157
48781159
48781159

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]-[(2S)-2-piperidyl]methanone [(2S)-2-(3-methylisoxazol-5-yl)p…

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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) 1.27 5.23 -40.46 2 5 1 63 264.349 2 ↓
Hi High (pH 8-9.5) 1.27 4.09 -14.13 1 5 0 58 263.341 2 ↓

Analogs

48596519
48596519
48697087
48697087
48697088
48697088
48781157
48781157
48781159
48781159

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]-[(2S)-2-piperidyl]methanone [(2R)-2-(3-methylisoxazol-5-yl)p…

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) 1.27 5.21 -39.45 2 5 1 63 264.349 2 ↓
Hi High (pH 8-9.5) 1.27 4.09 -13.71 1 5 0 58 263.341 2 ↓

Analogs

48596519
48596519
48697087
48697087
48697088
48697088
48781157
48781157
48781159
48781159

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]-[(2R)-2-piperidyl]methanone [(2S)-2-(3-methylisoxazol-5-yl)p…

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) 1.27 5.29 -38.39 2 5 1 63 264.349 2 ↓
Hi High (pH 8-9.5) 1.27 4.02 -13.56 1 5 0 58 263.341 2 ↓

Analogs

48596519
48596519
48697087
48697087
48697088
48697088
48781157
48781157
48781159
48781159

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]-[(2R)-2-piperidyl]methanone [(2R)-2-(3-methylisoxazol-5-yl)p…

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) 1.27 5.14 -35.73 2 5 1 63 264.349 2 ↓
Hi High (pH 8-9.5) 1.27 4.02 -13.05 1 5 0 58 263.341 2 ↓

Parameters Provided:

ring.id = 578539
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 = 578539 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=578539&filter.purchasability=annotated

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