UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4S)-N-(2-cyclohexen-1-ylethyl)-8-fluoro-thiochroman-4-amine (4S)-N-(2-cyclohexen-1-ylethyl)-…

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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) 3.79 10.67 -50.75 2 1 1 17 292.443 4 ↓

Analogs

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Popular Name: (4R)-N-(2-cyclohexen-1-ylethyl)-8-fluoro-thiochroman-4-amine (4R)-N-(2-cyclohexen-1-ylethyl)-…

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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) 3.79 10.67 -50.85 2 1 1 17 292.443 4 ↓

Analogs

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Popular Name: (4R)-6-chloro-N-(2-cyclohexen-1-ylethyl)thiochroman-4-amine (4R)-6-chloro-N-(2-cyclohexen-1-…

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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) 4.33 11.14 -44.27 2 1 1 17 308.898 4 ↓

Analogs

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Popular Name: (4S)-6-chloro-N-(2-cyclohexen-1-ylethyl)thiochroman-4-amine (4S)-6-chloro-N-(2-cyclohexen-1-…

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) 4.33 11.15 -44.3 2 1 1 17 308.898 4 ↓

Parameters Provided:

ring.id = 548585
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 = 548585 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=548585&filter.purchasability=annotated

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