UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

23358350
23358350

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Popular Name: (3R)-1-(1,4-dithiepan-6-yl)-N-methyl-N-phenethyl-piperidin-3-amine (3R)-1-(1,4-dithiepan-6-yl)-N-me…

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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) 3.47 10.89 -39.65 1 2 1 8 351.605 5 ↓
Hi High (pH 8-9.5) 3.47 8.43 -3.48 0 2 0 6 350.597 5 ↓
Lo Low (pH 4.5-6) 3.47 13.02 -115.43 2 2 2 9 352.613 5 ↓

Analogs

23358349
23358349

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Popular Name: (3S)-1-(1,4-dithiepan-6-yl)-N-methyl-N-phenethyl-piperidin-3-amine (3S)-1-(1,4-dithiepan-6-yl)-N-me…

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) 3.47 10.88 -42.95 1 2 1 8 351.605 5 ↓
Hi High (pH 8-9.5) 3.47 8.58 -3.36 0 2 0 6 350.597 5 ↓
Lo Low (pH 4.5-6) 3.47 13.03 -118.84 2 2 2 9 352.613 5 ↓

Parameters Provided:

ring.id = 138615
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 = 138615 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=138615&filter.purchasability=annotated

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