UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11995206
11995206
11995207
11995207
11995209
11995209

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Popular Name: (2S)-N-[[(2S)-8-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl] (2S)-N-[[(2S)-8-[(5-chloro-1,3-d…

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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) 1.46 -2.71 -49.79 2 7 1 70 411.954 5 ↓

Analogs

11995207
11995207
11995209
11995209
11995205
11995205

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[(2R)-8-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl] (2S)-N-[[(2R)-8-[(5-chloro-1,3-d…

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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) 1.46 -2.6 -49.83 2 7 1 70 411.954 5 ↓

Analogs

11995209
11995209
11995205
11995205
11995206
11995206

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[(2S)-8-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl] (2R)-N-[[(2S)-8-[(5-chloro-1,3-d…

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) 1.46 -2.68 -50.66 2 7 1 70 411.954 5 ↓

Analogs

11995205
11995205
11995206
11995206
11995207
11995207

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[(2R)-8-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl] (2R)-N-[[(2R)-8-[(5-chloro-1,3-d…

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) 1.46 -2.55 -52.09 2 7 1 70 411.954 5 ↓

Parameters Provided:

ring.id = 67055
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 = 67055 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=67055&filter.purchasability=annotated

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