UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36976765
36976765
36976767
36976767

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(1-naphthylmethylamino)azepan-2-one (3R)-3-(1-naphthylmethylamino)az…

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) 2.66 7.17 -43.24 3 3 1 46 269.368 3 ↓
Hi High (pH 8-9.5) 2.66 6.9 -7.55 2 3 0 41 268.36 3 ↓

Analogs

36976765
36976765
36976767
36976767

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(1-naphthylmethylamino)azepan-2-one (3S)-3-(1-naphthylmethylamino)az…

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) 2.66 7.02 -42.08 3 3 1 46 269.368 3 ↓
Hi High (pH 8-9.5) 2.66 6.79 -7.99 2 3 0 41 268.36 3 ↓

Analogs

20040980
20040980
20040982
20040982
36976765
36976765
36976767
36976767
22788261
22788261

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(2-hydroxy-1-naphthyl)methylamino]azepan-2-one (3R)-3-[(2-hydroxy-1-naphthyl)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) 2.60 4.12 -8.32 3 4 0 61 284.359 3 ↓
Hi High (pH 8-9.5) 2.60 4.88 -40.35 2 4 -1 64 283.351 3 ↓
Hi High (pH 8-9.5) 2.60 5.12 -26.9 3 4 0 69 284.359 3 ↓

Analogs

20040980
20040980
20040982
20040982
36976765
36976765
36976767
36976767
22788261
22788261

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(2-hydroxy-1-naphthyl)methylamino]azepan-2-one (3S)-3-[(2-hydroxy-1-naphthyl)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) 2.60 4 -8.89 3 4 0 61 284.359 3 ↓
Hi High (pH 8-9.5) 2.60 4.75 -47.38 2 4 -1 64 283.351 3 ↓
Hi High (pH 8-9.5) 2.60 5.04 -34.07 3 4 0 69 284.359 3 ↓

Parameters Provided:

ring.id = 129172
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 = 129172 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=129172&filter.purchasability=annotated

Embed Link to Results