UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,8R)-N-(2-morpholinoethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(2-morpholinoethyl)-2,…

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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) 0.51 2.51 -33.07 2 4 1 29 240.371 4 ↓
Hi High (pH 8-9.5) 0.51 -0.01 -2.6 1 4 0 28 239.363 4 ↓
Hi High (pH 8-9.5) 0.51 1.01 -41.68 2 4 1 32 240.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8S)-N-(2-morpholinoethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8S)-N-(2-morpholinoethyl)-2,…

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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) 0.51 1.94 -32.59 2 4 1 29 240.371 4 ↓
Hi High (pH 8-9.5) 0.51 -0.64 -2.57 1 4 0 28 239.363 4 ↓
Hi High (pH 8-9.5) 0.51 0.55 -41.09 2 4 1 32 240.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-(2-morpholinoethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(2-morpholinoethyl)-2,…

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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) 0.51 1.98 -32.38 2 4 1 29 240.371 4 ↓
Hi High (pH 8-9.5) 0.51 -0.58 -2.96 1 4 0 28 239.363 4 ↓
Hi High (pH 8-9.5) 0.51 0.62 -41.24 2 4 1 32 240.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8S)-N-(2-morpholinoethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8S)-N-(2-morpholinoethyl)-2,…

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) 0.51 2.39 -33.13 2 4 1 29 240.371 4 ↓
Hi High (pH 8-9.5) 0.51 -0.19 -2.68 1 4 0 28 239.363 4 ↓
Hi High (pH 8-9.5) 0.51 0.82 -42.32 2 4 1 32 240.371 4 ↓

Parameters Provided:

ring.id = 589103
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 = 589103 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=589103&filter.purchasability=annotated

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