UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37870268
37870268
37870269
37870269
37870270
37870270
37870271
37870271
37870543
37870543

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Popular Name: (3R)-3-[[(1R)-cyclohex-3-en-1-yl]methylamino]azepan-2-one (3R)-3-[[(1R)-cyclohex-3-en-1-yl…

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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) 1.90 5.27 -42.92 3 3 1 46 223.34 3 ↓
Hi High (pH 8-9.5) 1.90 4.89 -7.36 2 3 0 41 222.332 3 ↓

Analogs

37870268
37870268
37870269
37870269
37870270
37870270
37870271
37870271
37870543
37870543

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1S)-cyclohex-3-en-1-yl]methylamino]azepan-2-one (3R)-3-[[(1S)-cyclohex-3-en-1-yl…

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) 1.90 5.27 -42.72 3 3 1 46 223.34 3 ↓
Hi High (pH 8-9.5) 1.90 4.9 -7.15 2 3 0 41 222.332 3 ↓

Parameters Provided:

ring.id = 129065
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 = 129065 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=129065&filter.purchasability=annotated

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