UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

60302491
60302491
60302495
60302495
60302498
60302498
60302500
60302500
60302512
60302512

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Popular Name: (1S,2R)-2-[(2S)-2-(3-methylisoxazol-5-yl)pyrrolidine-1-carbonyl]cyclopropanecarboxylic (1S,2R)-2-[(2S)-2-(3-methylisoxa…

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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) 0.94 6.45 -56.67 0 6 -1 86 263.273 3 ↓
Lo Low (pH 4.5-6) 0.94 4.52 -19.17 1 6 0 84 264.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(2R)-2-(3-methylisoxazol-5-yl)pyrrolidine-1-carbonyl]cyclopropanecarboxylic (1S,2R)-2-[(2R)-2-(3-methylisoxa…

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) 0.94 6.4 -68.08 0 6 -1 86 263.273 3 ↓
Lo Low (pH 4.5-6) 0.94 4.5 -20.26 1 6 0 84 264.281 3 ↓

Analogs

60302491
60302491
60302495
60302495
60302498
60302498
60302500
60302500
60302512
60302512

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(2S)-2-(3-methylisoxazol-5-yl)pyrrolidine-1-carbonyl]cyclopropanecarboxylic (1S,2S)-2-[(2S)-2-(3-methylisoxa…

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) 0.94 6.51 -58.43 0 6 -1 86 263.273 3 ↓
Lo Low (pH 4.5-6) 0.94 4.51 -16.2 1 6 0 84 264.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(2R)-2-(3-methylisoxazol-5-yl)pyrrolidine-1-carbonyl]cyclopropanecarboxylic (1S,2S)-2-[(2R)-2-(3-methylisoxa…

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) 0.94 6.5 -54.6 0 6 -1 86 263.273 3 ↓
Lo Low (pH 4.5-6) 0.94 4.51 -14.57 1 6 0 84 264.281 3 ↓

Parameters Provided:

ring.id = 581647
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 = 581647 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=581647&filter.purchasability=annotated

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