UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12854271
12854271
12854275
12854275
12854280
12854280

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-3'-[2-[2,5-dimethyl-1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrrol-3-yl]-2-oxo-ethyl]spiro[5,6,7,8 (9R)-3'-[2-[2,5-dimethyl-1-[[(2S…

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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) 2.99 11.54 -14.74 1 7 0 81 449.551 5 ↓

Analogs

12854275
12854275
12854280
12854280
12854266
12854266

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-3'-[2-[2,5-dimethyl-1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrrol-3-yl]-2-oxo-ethyl]spiro[5,6,7,8 (9S)-3'-[2-[2,5-dimethyl-1-[[(2S…

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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) 2.99 11.85 -15.64 1 7 0 81 449.551 5 ↓

Analogs

12854280
12854280
12854266
12854266
12854271
12854271

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-3'-[2-[2,5-dimethyl-1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrrol-3-yl]-2-oxo-ethyl]spiro[5,6,7,8 (9R)-3'-[2-[2,5-dimethyl-1-[[(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) 2.99 11.81 -16.47 1 7 0 81 449.551 5 ↓

Analogs

12854266
12854266
12854271
12854271
12854275
12854275

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-3'-[2-[2,5-dimethyl-1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrrol-3-yl]-2-oxo-ethyl]spiro[5,6,7,8 (9S)-3'-[2-[2,5-dimethyl-1-[[(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) 2.99 11.71 -14.29 1 7 0 81 449.551 5 ↓

Parameters Provided:

ring.id = 107281
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 = 107281 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=107281&filter.purchasability=annotated

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