UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4S)-N-[3-(cyclopropylmethoxy)propyl]-8-fluoro-thiochroman-4-amine (4S)-N-[3-(cyclopropylmethoxy)pr…

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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) 2.54 9.05 -51.29 2 2 1 26 296.431 7 ↓
Hi High (pH 8-9.5) 2.54 7.88 -5.95 1 2 0 21 295.423 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[3-(cyclopropylmethoxy)propyl]-8-fluoro-thiochroman-4-amine (4R)-N-[3-(cyclopropylmethoxy)pr…

Find On: PubMed — Wikipedia — Google

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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) 2.54 9.05 -51.26 2 2 1 26 296.431 7 ↓
Hi High (pH 8-9.5) 2.54 8.22 -6.16 1 2 0 21 295.423 7 ↓

Analogs

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Popular Name: (4R)-6-chloro-N-[3-(cyclopropylmethoxy)propyl]thiochroman-4-amine (4R)-6-chloro-N-[3-(cyclopropylm…

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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) 3.07 9.52 -45.15 2 2 1 26 312.886 7 ↓
Hi High (pH 8-9.5) 3.07 8.7 -4.18 1 2 0 21 311.878 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-chloro-N-[3-(cyclopropylmethoxy)propyl]thiochroman-4-amine (4S)-6-chloro-N-[3-(cyclopropylm…

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) 3.07 9.53 -45.18 2 2 1 26 312.886 7 ↓
Hi High (pH 8-9.5) 3.07 8.33 -4.07 1 2 0 21 311.878 7 ↓

Parameters Provided:

ring.id = 551207
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 = 551207 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=551207&filter.purchasability=annotated

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