UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]azepan-2-one (3R)-3-[[(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) 0.64 4.58 -39.86 3 4 1 46 238.355 2 ↓
Hi High (pH 8-9.5) 0.64 2.1 -7.8 2 4 0 44 237.347 2 ↓
Hi High (pH 8-9.5) 0.64 2.3 -39.57 3 4 1 49 238.355 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]azepan-2-one (3S)-3-[[(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) 0.64 4.47 -40.71 3 4 1 46 238.355 2 ↓
Hi High (pH 8-9.5) 0.64 1.97 -6.57 2 4 0 44 237.347 2 ↓
Hi High (pH 8-9.5) 0.64 2.03 -39.45 3 4 1 49 238.355 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.64 4.17 -40.58 3 4 1 46 238.355 2 ↓
Hi High (pH 8-9.5) 0.64 1.51 -39.77 3 4 1 49 238.355 2 ↓
Hi High (pH 8-9.5) 0.64 1.66 -7.16 2 4 0 44 237.347 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]azepan-2-one (3S)-3-[[(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) 0.64 4.25 -40.14 3 4 1 46 238.355 2 ↓
Hi High (pH 8-9.5) 0.64 1.88 -40.32 3 4 1 49 238.355 2 ↓
Hi High (pH 8-9.5) 0.64 1.74 -6.03 2 4 0 44 237.347 2 ↓

Parameters Provided:

ring.id = 589097
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 = 589097 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=589097&filter.purchasability=annotated

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