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-(1-piperidyl)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) 1.23 4.5 -38.39 2 4 1 40 266.409 3 ↓
Hi High (pH 8-9.5) 1.23 3.6 -6.35 1 4 0 36 265.401 3 ↓
Mid Mid (pH 6-8) 1.23 6.1 -37.68 2 4 1 37 266.409 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-(1-piperidyl)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) 1.23 4.53 -37.34 2 4 1 40 266.409 3 ↓
Hi High (pH 8-9.5) 1.23 3.8 -7.14 1 4 0 36 265.401 3 ↓
Mid Mid (pH 6-8) 1.23 6.3 -38.67 2 4 1 37 266.409 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-(1-piperidyl)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) 1.23 4.12 -38.25 2 4 1 40 266.409 3 ↓
Hi High (pH 8-9.5) 1.23 3.1 -7.43 1 4 0 36 265.401 3 ↓
Mid Mid (pH 6-8) 1.23 5.61 -37.13 2 4 1 37 266.409 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-(1-piperidyl)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) 1.23 4.1 -37.78 2 4 1 40 266.409 3 ↓
Hi High (pH 8-9.5) 1.23 3.05 -8.18 1 4 0 36 265.401 3 ↓
Mid Mid (pH 6-8) 1.23 5.56 -38.04 2 4 1 37 266.409 3 ↓

Parameters Provided:

ring.id = 589061
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 = 589061 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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