UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-1-pyrrolidin-1-yl-propan-1-one (2S)-2-[[(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) 0.72 3.71 -37.83 2 4 1 40 252.382 3 ↓
Hi High (pH 8-9.5) 0.72 2.86 -6.83 1 4 0 36 251.374 3 ↓
Mid Mid (pH 6-8) 0.72 5.36 -37.94 2 4 1 37 252.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-1-pyrrolidin-1-yl-propan-1-one (2R)-2-[[(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) 0.72 3.84 -36.95 2 4 1 40 252.382 3 ↓
Hi High (pH 8-9.5) 0.72 3.06 -7.59 1 4 0 36 251.374 3 ↓
Mid Mid (pH 6-8) 0.72 5.56 -39.02 2 4 1 37 252.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-1-pyrrolidin-1-yl-propan-1-one (2S)-2-[[(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) 0.72 3.39 -37.58 2 4 1 40 252.382 3 ↓
Hi High (pH 8-9.5) 0.72 2.34 -7.91 1 4 0 36 251.374 3 ↓
Mid Mid (pH 6-8) 0.72 4.85 -37.14 2 4 1 37 252.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-1-pyrrolidin-1-yl-propan-1-one (2R)-2-[[(1S,8R)-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) 0.72 3.34 -37.54 2 4 1 40 252.382 3 ↓
Hi High (pH 8-9.5) 0.72 2.28 -8.53 1 4 0 36 251.374 3 ↓
Mid Mid (pH 6-8) 0.72 4.79 -38.39 2 4 1 37 252.382 3 ↓

Parameters Provided:

ring.id = 589079
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 = 589079 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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