UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-1-(cyclopentoxy)-3-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2R)-1-(cyclopentoxy)-3-[[(1R,8R…

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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) 1.38 2.43 -40.97 3 4 1 49 269.409 6 ↓
Hi High (pH 8-9.5) 1.38 1.5 -3.84 2 4 0 45 268.401 6 ↓
Mid Mid (pH 6-8) 1.38 3.99 -34.16 3 4 1 46 269.409 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(cyclopentoxy)-3-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2S)-1-(cyclopentoxy)-3-[[(1R,8R…

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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) 1.38 2.47 -40.92 3 4 1 49 269.409 6 ↓
Hi High (pH 8-9.5) 1.38 1.48 -3.78 2 4 0 45 268.401 6 ↓
Mid Mid (pH 6-8) 1.38 3.96 -34.14 3 4 1 46 269.409 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(cyclopentoxy)-3-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2R)-1-(cyclopentoxy)-3-[[(1S,8R…

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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) 1.38 1.99 -41.6 3 4 1 49 269.409 6 ↓
Hi High (pH 8-9.5) 1.38 0.82 -4.38 2 4 0 45 268.401 6 ↓
Mid Mid (pH 6-8) 1.38 3.33 -33.79 3 4 1 46 269.409 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(cyclopentoxy)-3-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]propan-2-ol (2S)-1-(cyclopentoxy)-3-[[(1S,8R…

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) 1.38 2.05 -41.35 3 4 1 49 269.409 6 ↓
Hi High (pH 8-9.5) 1.38 0.82 -4.4 2 4 0 45 268.401 6 ↓
Mid Mid (pH 6-8) 1.38 3.33 -33.7 3 4 1 46 269.409 6 ↓

Parameters Provided:

ring.id = 588984
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 = 588984 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=588984&filter.purchasability=annotated

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