UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-phenyl-2-azaspiro[4.6]undecane (1S)-1-phenyl-2-azaspiro[4.6]und…

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) 4.30 8.13 -38.84 2 1 1 17 230.375 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-phenyl-2-azaspiro[4.6]undecane (1R)-1-phenyl-2-azaspiro[4.6]und…

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) 4.30 8.25 -38.85 2 1 1 17 230.375 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-azaspiro[4.6]undecane-1-carboxylic (1R)-3-azaspiro[4.6]undecane-1-c…

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) 2.07 5.12 -55.57 2 3 0 57 197.278 1 ↓
Hi High (pH 8-9.5) 2.07 3.64 -45.66 1 3 -1 52 196.27 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-azaspiro[4.6]undecane-1-carboxylic (1S)-3-azaspiro[4.6]undecane-1-c…

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) 2.07 5.05 -54.19 2 3 0 57 197.278 1 ↓
Hi High (pH 8-9.5) 2.07 3.58 -47 1 3 -1 52 196.27 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-isobutyl-2-azaspiro[4.6]undecane (1R)-1-isobutyl-2-azaspiro[4.6]u…

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) 4.36 7.51 -37 2 1 1 17 210.385 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-isobutyl-2-azaspiro[4.6]undecane (1S)-1-isobutyl-2-azaspiro[4.6]u…

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) 4.36 7.48 -37.07 2 1 1 17 210.385 2 ↓

Parameters Provided:

ring.id = 139429
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 = 139429 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=139429&filter.purchasability=annotated

Embed Link to Results