UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

46856705
46856705

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[benzyl(methyl)amino]-N-methyl-N-(2-morpholino-2-oxo-ethyl)acetamide 2-[benzyl(methyl)amino]-N-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) 0.29 7.11 -45.18 1 6 1 54 320.413 6 ↓
Hi High (pH 8-9.5) 0.29 4.86 -15.54 0 6 0 53 319.405 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[benzyl-[(1R)-1-methylpropyl]amino]-N-methyl-N-(2-morpholino-2-oxo-ethyl)acetamide 2-[benzyl-[(1R)-1-methylpropyl]a…

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) 1.50 8.49 -42.3 1 6 1 54 362.494 8 ↓
Hi High (pH 8-9.5) 1.50 7.13 -13.29 0 6 0 53 361.486 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[benzyl-[(1S)-1-methylpropyl]amino]-N-methyl-N-(2-morpholino-2-oxo-ethyl)acetamide 2-[benzyl-[(1S)-1-methylpropyl]a…

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) 1.50 8.4 -42.14 1 6 1 54 362.494 8 ↓
Hi High (pH 8-9.5) 1.50 7.02 -14.77 0 6 0 53 361.486 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorophenyl)methyl-methyl-amino]-N-methyl-N-(2-morpholino-2-oxo-ethyl)acetamide 2-[(3-chlorophenyl)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) 0.94 7.63 -48.15 1 6 1 54 354.858 6 ↓
Mid Mid (pH 6-8) 0.94 5.37 -15.59 0 6 0 53 353.85 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-fluorophenyl)methyl-methyl-amino]-N-methyl-N-(2-morpholino-2-oxo-ethyl)acetamide 2-[(4-fluorophenyl)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) 0.45 7.19 -50.86 1 6 1 54 338.403 6 ↓
Mid Mid (pH 6-8) 0.45 4.92 -16.33 0 6 0 53 337.395 6 ↓

Parameters Provided:

ring.id = 187612
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 = 187612 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=187612&filter.purchasability=annotated

Embed Link to Results