UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-[[(1S)-1-(1-methylimidazol-2-yl)ethyl]amino]piperidin-2-one (5R)-5-[[(1S)-1-(1-methylimidazo…

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) -0.29 2.03 -38.02 3 5 1 60 223.3 3 ↓
Hi High (pH 8-9.5) -0.29 1.29 -11.82 2 5 0 59 222.292 3 ↓
Lo Low (pH 4.5-6) -0.29 2.37 -49.62 3 5 1 64 223.3 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-[[(1R)-1-(1-methylimidazol-2-yl)ethyl]amino]piperidin-2-one (5R)-5-[[(1R)-1-(1-methylimidazo…

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) -0.29 2.14 -36.61 3 5 1 60 223.3 3 ↓
Hi High (pH 8-9.5) -0.29 1.35 -13.05 2 5 0 59 222.292 3 ↓
Lo Low (pH 4.5-6) -0.29 2.14 -50.04 3 5 1 64 223.3 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-[[(1S)-1-(1-methylimidazol-2-yl)ethyl]amino]piperidin-2-one (5S)-5-[[(1S)-1-(1-methylimidazo…

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) -0.29 2 -38.53 3 5 1 60 223.3 3 ↓
Hi High (pH 8-9.5) -0.29 1.47 -10.47 2 5 0 59 222.292 3 ↓
Lo Low (pH 4.5-6) -0.29 2.12 -50.15 3 5 1 64 223.3 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-[[(1R)-1-(1-methylimidazol-2-yl)ethyl]amino]piperidin-2-one (5S)-5-[[(1R)-1-(1-methylimidazo…

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) -0.29 1.95 -37.24 3 5 1 60 223.3 3 ↓
Hi High (pH 8-9.5) -0.29 1.39 -11.89 2 5 0 59 222.292 3 ↓
Lo Low (pH 4.5-6) -0.29 2.36 -49.39 3 5 1 64 223.3 3 ↓

Parameters Provided:

ring.id = 518950
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 = 518950 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=518950&filter.purchasability=annotated

Embed Link to Results