UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-azaspiro[5.5]undecan-9-yl-[(2S)-piperazin-2-yl]methanone 9-azaspiro[5.5]undecan-9-yl-[(2S…

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) 1.12 3.4 -48.49 3 4 1 49 266.409 1 ↓
Hi High (pH 8-9.5) 1.12 2.04 -6.72 2 4 0 44 265.401 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-azaspiro[5.5]undecan-9-yl-[(2R)-piperazin-2-yl]methanone 9-azaspiro[5.5]undecan-9-yl-[(2R…

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) 1.12 3.37 -49.5 3 4 1 49 266.409 1 ↓
Hi High (pH 8-9.5) 1.12 2.01 -6.71 2 4 0 44 265.401 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-azaspiro[5.5]undecan-3-yl-[(2S,5R)-5-methylpiperazin-2-yl]methanone 3-azaspiro[5.5]undecan-3-yl-[(2S…

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) 1.80 3.83 -39.65 3 4 1 49 280.436 1 ↓
Hi High (pH 8-9.5) 1.80 2.67 -6.54 2 4 0 44 279.428 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-azaspiro[5.5]undecan-3-yl-[(2S,5S)-5-methylpiperazin-2-yl]methanone 3-azaspiro[5.5]undecan-3-yl-[(2S…

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) 1.80 4.02 -46.55 3 4 1 49 280.436 1 ↓
Hi High (pH 8-9.5) 1.80 2.76 -6.57 2 4 0 44 279.428 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-azaspiro[5.5]undecan-3-yl-[(2R,5R)-5-methylpiperazin-2-yl]methanone 3-azaspiro[5.5]undecan-3-yl-[(2R…

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) 1.80 4.06 -45.84 3 4 1 49 280.436 1 ↓
Hi High (pH 8-9.5) 1.80 2.79 -6.49 2 4 0 44 279.428 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-azaspiro[5.5]undecan-3-yl-[(2R,5S)-5-methylpiperazin-2-yl]methanone 3-azaspiro[5.5]undecan-3-yl-[(2R…

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) 1.80 3.83 -41.22 3 4 1 49 280.436 1 ↓
Hi High (pH 8-9.5) 1.80 2.55 -6.06 2 4 0 44 279.428 1 ↓

Parameters Provided:

ring.id = 279308
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 = 279308 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=279308&filter.purchasability=annotated

Embed Link to Results