UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 8-[[(1S,3R)-3-methoxycyclohexoxy]methyl]-4H-1,3-benzodioxin-6-amine 8-[[(1S,3R)-3-methoxycyclohexoxy…

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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) 1.82 4.03 -7.05 2 5 0 63 293.363 4 ↓
Lo Low (pH 4.5-6) 1.82 3.88 -46.13 3 5 1 65 294.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1S,3S)-3-methoxycyclohexoxy]methyl]-4H-1,3-benzodioxin-6-amine 8-[[(1S,3S)-3-methoxycyclohexoxy…

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) 1.82 4.18 -6.44 2 5 0 63 293.363 4 ↓
Lo Low (pH 4.5-6) 1.82 4.04 -47.96 3 5 1 65 294.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1R,3R)-3-methoxycyclohexoxy]methyl]-4H-1,3-benzodioxin-6-amine 8-[[(1R,3R)-3-methoxycyclohexoxy…

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) 1.82 4.18 -7.09 2 5 0 63 293.363 4 ↓
Lo Low (pH 4.5-6) 1.82 4.03 -47.42 3 5 1 65 294.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(1R,3S)-3-methoxycyclohexoxy]methyl]-4H-1,3-benzodioxin-6-amine 8-[[(1R,3S)-3-methoxycyclohexoxy…

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) 1.82 4.03 -7.07 2 5 0 63 293.363 4 ↓
Lo Low (pH 4.5-6) 1.82 3.88 -46.25 3 5 1 65 294.371 4 ↓

Parameters Provided:

ring.id = 536597
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 = 536597 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=536597&filter.purchasability=annotated

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