UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

52280217
52280217

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-amino-1-piperidyl)ethyl]-1,3-benzoxazol-2-one 3-[2-(4-amino-1-piperidyl)ethyl]…

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) 0.54 3.64 -50.95 3 5 1 66 262.333 3 ↓
Lo Low (pH 4.5-6) 0.54 5.88 -117.58 4 5 2 67 263.341 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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) 0.52 3.85 -12.07 1 7 0 85 320.345 5 ↓
Mid Mid (pH 6-8) 0.52 5.92 -42.54 2 7 1 86 321.353 5 ↓

Analogs

44899048
44899048

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperidine-4-carboxamide N,N-dimethyl-1-[2-(2-oxo-1,3-ben…

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) 0.96 8.55 -52.61 1 6 1 60 318.397 4 ↓
Hi High (pH 8-9.5) 0.96 6.31 -15.18 0 6 0 59 317.389 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[4-(2-aminoethyl)-1-piperidyl]ethyl]-1,3-benzoxazol-2-one 3-[2-[4-(2-aminoethyl)-1-piperid…

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) 1.30 7.25 -105.36 4 5 2 67 291.395 5 ↓

Analogs

44513687
44513687

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[(3R)-3-ethyl-1-piperidyl]ethyl]-1,3-benzoxazol-2-one 3-[2-[(3R)-3-ethyl-1-piperidyl]e…

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) 2.93 9.88 -43.82 1 4 1 40 275.372 4 ↓

Analogs

44513687
44513687

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[(3S)-3-ethyl-1-piperidyl]ethyl]-1,3-benzoxazol-2-one 3-[2-[(3S)-3-ethyl-1-piperidyl]e…

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) 2.93 9.87 -43.98 1 4 1 40 275.372 4 ↓

Parameters Provided:

ring.id = 110443
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 = 110443 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=110443&filter.purchasability=annotated

Embed Link to Results