UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-4-(2-methoxyethyl)-3-methyl-piperazin-1-yl]-N-(2-pyridylmethyl)acetamide 2-[(3R)-4-(2-methoxyethyl)-3-met…

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) 0.38 3.35 -35.32 2 6 1 59 307.418 7 ↓
Mid Mid (pH 6-8) 0.38 1.17 -11.09 1 6 0 58 306.41 7 ↓
Lo Low (pH 4.5-6) 0.38 3.76 -76.41 3 6 2 60 308.426 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-4-(2-methoxyethyl)-3-methyl-piperazin-1-yl]-N-(2-pyridylmethyl)acetamide 2-[(3S)-4-(2-methoxyethyl)-3-met…

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) 0.38 3.02 -34.43 2 6 1 59 307.418 7 ↓
Mid Mid (pH 6-8) 0.38 0.77 -10.2 1 6 0 58 306.41 7 ↓
Lo Low (pH 4.5-6) 0.38 3.42 -76.03 3 6 2 60 308.426 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-4-(2-ethoxyethyl)-3-methyl-piperazin-1-yl]-N-(2-pyridylmethyl)acetamide 2-[(3S)-4-(2-ethoxyethyl)-3-meth…

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) 0.76 3.97 -34.41 2 6 1 59 321.445 8 ↓
Mid Mid (pH 6-8) 0.76 1.74 -9.98 1 6 0 58 320.437 8 ↓
Lo Low (pH 4.5-6) 0.76 4.38 -76.12 3 6 2 60 322.453 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]-N-(2-pyridylmethyl)acetamide 2-[(3R)-3-ethyl-4-(2-methoxyethy…

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) 0.92 3.93 -35.41 2 6 1 59 321.445 8 ↓
Mid Mid (pH 6-8) 0.92 1.76 -10.81 1 6 0 58 320.437 8 ↓
Lo Low (pH 4.5-6) 0.92 4.34 -76.65 3 6 2 60 322.453 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]-N-(2-pyridylmethyl)acetamide 2-[(3S)-3-ethyl-4-(2-methoxyethy…

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) 0.92 3.64 -34.44 2 6 1 59 321.445 8 ↓
Mid Mid (pH 6-8) 0.92 1.39 -9.97 1 6 0 58 320.437 8 ↓
Lo Low (pH 4.5-6) 0.92 4.04 -76.31 3 6 2 60 322.453 8 ↓

Analogs

36778449
36778449
20269871
20269871
36778348
36778348

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-2-piperazin-1-yl-N-(2-pyridylmethyl)acetamide N-isopropyl-2-piperazin-1-yl-N-(…

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) -0.11 4.59 -41.43 2 5 1 53 277.392 5 ↓
Hi High (pH 8-9.5) -0.11 3.23 -7.38 1 5 0 48 276.384 5 ↓
Lo Low (pH 4.5-6) -0.11 4.3 -79.54 3 5 2 54 278.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyethyl)-2-piperazin-1-yl-N-(2-pyridylmethyl)acetamide N-(2-methoxyethyl)-2-piperazin-1…

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) -0.80 2.93 -40.81 2 6 1 62 293.391 7 ↓
Hi High (pH 8-9.5) -0.80 1.57 -8.24 1 6 0 58 292.383 7 ↓
Lo Low (pH 4.5-6) -0.80 3.41 -80.96 3 6 2 64 294.399 7 ↓

Parameters Provided:

ring.id = 162253
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 = 162253 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=162253&filter.purchasability=annotated

Embed Link to Results