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-morpholino-propan-1-one (2S)-2-[[(1R,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) 0.16 3.65 -38.94 2 5 1 46 268.381 3 ↓
Hi High (pH 8-9.5) 0.16 1.15 -7.05 1 5 0 45 267.373 3 ↓
Hi High (pH 8-9.5) 0.16 2.06 -40.9 2 5 1 49 268.381 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-morpholino-propan-1-one (2R)-2-[[(1R,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) 0.16 3.86 -40.27 2 5 1 46 268.381 3 ↓
Hi High (pH 8-9.5) 0.16 1.37 -7.83 1 5 0 45 267.373 3 ↓
Hi High (pH 8-9.5) 0.16 2.11 -39.89 2 5 1 49 268.381 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-morpholino-propan-1-one (2S)-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) 0.16 3.16 -38.25 2 5 1 46 268.381 3 ↓
Hi High (pH 8-9.5) 0.16 0.65 -8.07 1 5 0 45 267.373 3 ↓
Hi High (pH 8-9.5) 0.16 1.68 -40.6 2 5 1 49 268.381 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-morpholino-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) 0.16 3.13 -39.58 2 5 1 46 268.381 3 ↓
Hi High (pH 8-9.5) 0.16 0.62 -8.79 1 5 0 45 267.373 3 ↓
Hi High (pH 8-9.5) 0.16 1.65 -40.43 2 5 1 49 268.381 3 ↓

Parameters Provided:

ring.id = 589050
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 = 589050 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=589050&filter.purchasability=annotated

Embed Link to Results