UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

14241622
14241622

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Popular Name: N-[(4R)-6-fluorothiochroman-4-yl]-2-methylsulfanyl-pyridine-3-carboxamide N-[(4R)-6-fluorothiochroman-4-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) 2.12 7.6 -13.28 1 3 0 42 334.441 3 ↓

Analogs

14241621
14241621

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Popular Name: N-[(4S)-6-fluorothiochroman-4-yl]-2-methylsulfanyl-pyridine-3-carboxamide N-[(4S)-6-fluorothiochroman-4-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) 2.12 7.61 -13.26 1 3 0 42 334.441 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-N-[(4R)-6-fluorothiochroman-4-yl]pyridine-3-carboxamide 6-fluoro-N-[(4R)-6-fluorothiochr…

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) 1.74 6.29 -10.32 1 3 0 42 306.337 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-N-[(4S)-6-fluorothiochroman-4-yl]pyridine-3-carboxamide 6-fluoro-N-[(4S)-6-fluorothiochr…

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) 1.74 6.29 -10.32 1 3 0 42 306.337 2 ↓

Parameters Provided:

ring.id = 236757
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 = 236757 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=236757&filter.purchasability=annotated

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