UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36643534
36643534
36643536
36643536
36643538
36643538
1328333
1328333
1328338
1328338

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Popular Name: (3S)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-pyridyl)ethyl]-N-cyclopentyl-5-oxo-tetrahydrothiophene-3 (3S)-N-[(1R)-2-(tert-butylamino)…

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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) 2.55 7.8 -15.96 1 6 0 79 403.548 6 ↓
Lo Low (pH 4.5-6) 2.55 8.26 -61.43 2 6 1 81 404.556 6 ↓

Analogs

36643536
36643536
36643538
36643538
1328333
1328333
1328338
1328338

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(4-pyridyl)ethyl]-N-cyclopentyl-5-oxo-tetrahydrothiophene-3 (3S)-N-[(1S)-2-(tert-butylamino)…

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) 2.55 7.78 -15.09 1 6 0 79 403.548 6 ↓
Lo Low (pH 4.5-6) 2.55 8.24 -57.27 2 6 1 81 404.556 6 ↓

Analogs

36643538
36643538
1328333
1328333
1328338
1328338

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(4-pyridyl)ethyl]-N-cyclopentyl-5-oxo-tetrahydrothiophene-3 (3R)-N-[(1R)-2-(tert-butylamino)…

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) 2.55 7.84 -13.89 1 6 0 79 403.548 6 ↓
Lo Low (pH 4.5-6) 2.55 8.29 -56.93 2 6 1 81 404.556 6 ↓

Analogs

1328333
1328333
1328338
1328338

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(4-pyridyl)ethyl]-N-cyclopentyl-5-oxo-tetrahydrothiophene-3 (3R)-N-[(1S)-2-(tert-butylamino)…

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) 2.55 7.71 -15.71 1 6 0 79 403.548 6 ↓
Lo Low (pH 4.5-6) 2.55 8.17 -61.75 2 6 1 81 404.556 6 ↓

Parameters Provided:

ring.id = 109359
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 = 109359 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=109359&filter.purchasability=annotated

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