UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36776922
36776922

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-2-piperazin-1-yl-N-(4-pyridylmethyl)acetamide N-ethyl-2-piperazin-1-yl-N-(4-py…

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 3.56 -42.79 2 5 1 53 263.365 5 ↓
Hi High (pH 8-9.5) -0.52 2.2 -9.59 1 5 0 48 262.357 5 ↓
Lo Low (pH 4.5-6) -0.52 4.02 -83.69 3 5 2 54 264.373 5 ↓

Analogs

46041677
46041677
46041679
46041679
49397830
49397830
49397832
49397832
35694192
35694192

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-piperazin-1-yl-N-[(1S)-1-(4-pyridyl)ethyl]acetamide N-methyl-2-piperazin-1-yl-N-[(1S…

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) -0.34 3.59 -43.93 2 5 1 53 263.365 4 ↓
Hi High (pH 8-9.5) -0.34 2.23 -9.53 1 5 0 48 262.357 4 ↓
Lo Low (pH 4.5-6) -0.34 4.05 -84.95 3 5 2 54 264.373 4 ↓

Analogs

46041677
46041677
46041679
46041679
49397830
49397830
49397832
49397832
35694192
35694192

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-piperazin-1-yl-N-[(1R)-1-(4-pyridyl)ethyl]acetamide N-methyl-2-piperazin-1-yl-N-[(1R…

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) -0.34 2.84 -44.78 2 5 1 53 263.365 4 ↓
Hi High (pH 8-9.5) -0.34 1.48 -10.4 1 5 0 48 262.357 4 ↓
Lo Low (pH 4.5-6) -0.34 3.3 -83.2 3 5 2 54 264.373 4 ↓

Parameters Provided:

ring.id = 579193
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 = 579193 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=579193&filter.purchasability=annotated

Embed Link to Results