UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4650972
4650972
17052448
17052448
17052444
17052444

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-5-oxo-1-[(1S)-tetralin-1-yl]pyrrolidine-3-carboxylic (3R)-5-oxo-1-[(1S)-tetralin-1-yl…

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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) 1.78 8.82 -43.75 0 4 -1 60 258.297 2 ↓
Lo Low (pH 4.5-6) 1.78 6.82 -11.18 1 4 0 58 259.305 2 ↓

Analogs

4650972
4650972
17052448
17052448
17052444
17052444

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-5-oxo-1-[(1R)-tetralin-1-yl]pyrrolidine-3-carboxylic (3R)-5-oxo-1-[(1R)-tetralin-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) 1.78 8.82 -44.85 0 4 -1 60 258.297 2 ↓
Lo Low (pH 4.5-6) 1.78 6.82 -11.42 1 4 0 58 259.305 2 ↓

Analogs

4650972
4650972
17052448
17052448
17052444
17052444

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-5-oxo-1-[(1S)-tetralin-1-yl]pyrrolidine-3-carboxylic (3S)-5-oxo-1-[(1S)-tetralin-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) 1.78 8.76 -51.52 0 4 -1 60 258.297 2 ↓
Lo Low (pH 4.5-6) 1.78 6.69 -13.68 1 4 0 58 259.305 2 ↓

Analogs

4650972
4650972
17052448
17052448
17052444
17052444

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-5-oxo-1-[(1R)-tetralin-1-yl]pyrrolidine-3-carboxylic (3S)-5-oxo-1-[(1R)-tetralin-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) 1.78 8.76 -48.18 0 4 -1 60 258.297 2 ↓
Lo Low (pH 4.5-6) 1.78 6.83 -13.52 1 4 0 58 259.305 2 ↓

Parameters Provided:

ring.id = 122166
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 = 122166 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=122166&filter.purchasability=annotated

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