UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-phenyl-2-azaspiro[4.4]nonane (1S)-1-phenyl-2-azaspiro[4.4]nonane

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) 3.29 7.27 -37.18 2 1 1 17 202.321 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-phenyl-2-azaspiro[4.4]nonane (1R)-1-phenyl-2-azaspiro[4.4]nonane

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) 3.29 7.36 -37.31 2 1 1 17 202.321 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-benzyl-2-azaspiro[4.4]nonane (1R)-1-benzyl-2-azaspiro[4.4]nonane

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) 3.50 8.35 -36.45 2 1 1 17 216.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-benzyl-2-azaspiro[4.4]nonane (1S)-1-benzyl-2-azaspiro[4.4]nonane

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) 3.50 8.34 -36.36 2 1 1 17 216.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-isobutyl-2-azaspiro[4.4]nonane (1R)-1-isobutyl-2-azaspiro[4.4]n…

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) 3.35 6.68 -35.92 2 1 1 17 182.331 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-isobutyl-2-azaspiro[4.4]nonane (1S)-1-isobutyl-2-azaspiro[4.4]n…

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) 3.35 7.05 -34.67 2 1 1 17 182.331 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methyl-pyrazol-4-yl]methyl]-3-azaspiro[4.4]nonane 3-[[1-[2-(4-ethylpiperazin-1-yl)…

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) 2.25 10.51 -80.79 2 5 2 30 361.578 6 ↓
Hi High (pH 8-9.5) 2.25 5.75 -5.02 0 5 0 28 359.562 6 ↓
Hi High (pH 8-9.5) 2.25 8.24 -39.13 1 5 1 29 360.57 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-azaspiro[4.4]nonan-3-ylmethyl)-7-methyl-1H-quinolin-2-one 3-(3-azaspiro[4.4]nonan-3-ylmeth…

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) 2.93 9.55 -37.43 2 3 1 37 297.422 2 ↓

Parameters Provided:

ring.id = 139450
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 = 139450 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=139450&filter.purchasability=annotated

Embed Link to Results