UCSF
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Analogs

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Popular Name: (4R,5S)-4-amino-1-cyclopropyl-5-[5-[(1S,2R)-2-methylcyclopropyl]-2-furyl]pyrrolidin-2-one (4R,5S)-4-amino-1-cyclopropyl-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) 1.06 6.23 -54.75 3 4 1 61 261.345 3 ↓
Hi High (pH 8-9.5) 1.06 5.95 -8.22 2 4 0 59 260.337 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-1-cyclopropyl-5-[5-[(1S,2S)-2-methylcyclopropyl]-2-furyl]pyrrolidin-2-one (4R,5S)-4-amino-1-cyclopropyl-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) 1.06 6.3 -55.27 3 4 1 61 261.345 3 ↓
Hi High (pH 8-9.5) 1.06 6.01 -8.56 2 4 0 59 260.337 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-1-cyclopropyl-5-[5-[(1R,2R)-2-methylcyclopropyl]-2-furyl]pyrrolidin-2-one (4R,5S)-4-amino-1-cyclopropyl-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) 1.06 6.3 -55.45 3 4 1 61 261.345 3 ↓
Hi High (pH 8-9.5) 1.06 6.01 -8.43 2 4 0 59 260.337 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-1-cyclopropyl-5-[5-[(1R,2S)-2-methylcyclopropyl]-2-furyl]pyrrolidin-2-one (4R,5S)-4-amino-1-cyclopropyl-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) 1.06 6.29 -55.83 3 4 1 61 261.345 3 ↓
Hi High (pH 8-9.5) 1.06 6 -8.38 2 4 0 59 260.337 3 ↓

Parameters Provided:

ring.id = 531581
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 = 531581 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=531581&filter.purchasability=annotated

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