UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13011759
13011759
37843825
37843825
37843826
37843826

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Popular Name: 4-bromo-N-[(4R)-6-fluorothiochroman-4-yl]-1H-pyrrole-2-carboxamide 4-bromo-N-[(4R)-6-fluorothiochro…

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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) 2.36 6.55 -12.54 2 3 0 45 355.232 2 ↓

Analogs

37843825
37843825
37843826
37843826
13011758
13011758

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Popular Name: 4-bromo-N-[(4S)-6-fluorothiochroman-4-yl]-1H-pyrrole-2-carboxamide 4-bromo-N-[(4S)-6-fluorothiochro…

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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) 2.36 6.49 -12.73 2 3 0 45 355.232 2 ↓

Analogs

14228995
14228995
37843825
37843825
37843826
37843826

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Popular Name: 4-bromo-N-[(4R)-6-chlorothiochroman-4-yl]-1H-pyrrole-2-carboxamide 4-bromo-N-[(4R)-6-chlorothiochro…

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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) 2.87 6.99 -11.66 2 3 0 45 371.687 2 ↓

Analogs

37843825
37843825
37843826
37843826
14228993
14228993

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Popular Name: 4-bromo-N-[(4S)-6-chlorothiochroman-4-yl]-1H-pyrrole-2-carboxamide 4-bromo-N-[(4S)-6-chlorothiochro…

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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) 2.87 6.95 -11.77 2 3 0 45 371.687 2 ↓

Analogs

14233985
14233985

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Popular Name: 4-acetyl-N-[(4R)-8-fluorothiochroman-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide 4-acetyl-N-[(4R)-8-fluorothiochr…

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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) 2.02 7.7 -14.64 2 4 0 62 346.427 3 ↓

Analogs

14233981
14233981

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Popular Name: 4-acetyl-N-[(4S)-8-fluorothiochroman-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide 4-acetyl-N-[(4S)-8-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) 2.02 7.61 -14.55 2 4 0 62 346.427 3 ↓

Parameters Provided:

ring.id = 111856
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 = 111856 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=111856&filter.purchasability=annotated

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