UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

25462320
25462320
25462325
25462325
25462330
25462330

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Popular Name: (3R,6S)-N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-6-[(4-fluorophenyl)methyl]-5-oxo-thiomorpholine (3R,6S)-N-(1,5-dimethyl-3-oxo-2-…

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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) 1.94 9.71 -32.52 2 7 0 85 454.527 5 ↓

Analogs

25462325
25462325
25462330
25462330
25462314
25462314

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-6-[(4-fluorophenyl)methyl]-5-oxo-thiomorpholine (3S,6S)-N-(1,5-dimethyl-3-oxo-2-…

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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) 1.94 8.78 -33.44 2 7 0 85 454.527 5 ↓

Analogs

25462330
25462330
25462320
25462320
25462314
25462314

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-6-[(4-fluorophenyl)methyl]-5-oxo-thiomorpholine (3R,6R)-N-(1,5-dimethyl-3-oxo-2-…

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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) 1.94 9.18 -35.68 2 7 0 85 454.527 5 ↓

Analogs

25462325
25462325
25462320
25462320
25462314
25462314

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-6-[(4-fluorophenyl)methyl]-5-oxo-thiomorpholine (3S,6R)-N-(1,5-dimethyl-3-oxo-2-…

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) 1.94 9.72 -31.91 2 7 0 85 454.527 5 ↓

Parameters Provided:

ring.id = 147445
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 = 147445 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=147445&filter.purchasability=annotated

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