UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3S)-3-methylpyrrolidin-3-yl]methyl]azepane 1-[[(3S)-3-methylpyrrolidin-3-yl…

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) 2.29 5.37 -100.81 3 2 2 21 198.354 2 ↓
Mid Mid (pH 6-8) 2.29 3.29 -38.46 2 2 1 20 197.346 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R)-3-methylpyrrolidin-3-yl]methyl]azepane 1-[[(3R)-3-methylpyrrolidin-3-yl…

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) 2.29 6.42 -97.78 3 2 2 21 198.354 2 ↓
Mid Mid (pH 6-8) 2.29 5.12 -37.68 2 2 1 20 197.346 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3S)-3-ethylpyrrolidin-3-yl]methyl]azepane 1-[[(3S)-3-ethylpyrrolidin-3-yl]…

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) 2.62 5.99 -102.91 3 2 2 21 212.381 3 ↓
Mid Mid (pH 6-8) 2.62 3.89 -38.67 2 2 1 20 211.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R)-3-ethylpyrrolidin-3-yl]methyl]azepane 1-[[(3R)-3-ethylpyrrolidin-3-yl]…

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) 2.62 6.8 -99.38 3 2 2 21 212.381 3 ↓
Mid Mid (pH 6-8) 2.62 5.56 -38.04 2 2 1 20 211.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3S)-3-propylpyrrolidin-3-yl]methyl]azepane 1-[[(3S)-3-propylpyrrolidin-3-yl…

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) 3.18 7.64 -102.25 3 2 2 21 226.408 4 ↓
Mid Mid (pH 6-8) 3.18 6.61 -36.31 2 2 1 20 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3R)-3-propylpyrrolidin-3-yl]methyl]azepane 1-[[(3R)-3-propylpyrrolidin-3-yl…

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) 3.18 7.54 -101.4 3 2 2 21 226.408 4 ↓
Mid Mid (pH 6-8) 3.18 6.32 -38.9 2 2 1 20 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-1-[[(3R)-3-methylpyrrolidin-3-yl]methyl]azepane (2R)-2-methyl-1-[[(3R)-3-methylp…

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) 2.62 6.69 -94.82 3 2 2 21 212.381 2 ↓
Mid Mid (pH 6-8) 2.62 4.95 -37.54 2 2 1 20 211.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-1-[[(3R)-3-methylpyrrolidin-3-yl]methyl]azepane (2S)-2-methyl-1-[[(3R)-3-methylp…

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) 2.62 6.77 -95.61 3 2 2 21 212.381 2 ↓
Mid Mid (pH 6-8) 2.62 5.39 -38.34 2 2 1 20 211.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(3S)-3-ethylpyrrolidin-3-yl]methyl]-2-methyl-azepane (2S)-1-[[(3S)-3-ethylpyrrolidin-…

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) 2.95 7.21 -100.26 3 2 2 21 226.408 3 ↓
Mid Mid (pH 6-8) 2.95 5.83 -37.71 2 2 1 20 225.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(3R)-3-ethylpyrrolidin-3-yl]methyl]-2-methyl-azepane (2S)-1-[[(3R)-3-ethylpyrrolidin-…

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) 2.95 7.07 -98 3 2 2 21 226.408 3 ↓
Mid Mid (pH 6-8) 2.95 5.83 -37.9 2 2 1 20 225.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-1-[[(3S,4R)-4-methylpyrrolidin-3-yl]methyl]azepane (2R)-2-methyl-1-[[(3S,4R)-4-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) 2.85 6.68 -98.3 3 2 2 21 212.381 2 ↓
Mid Mid (pH 6-8) 2.85 4.74 -36.29 2 2 1 20 211.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-1-[[(3S,4R)-4-methylpyrrolidin-3-yl]methyl]azepane (2S)-2-methyl-1-[[(3S,4R)-4-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) 2.85 6.44 -99.28 3 2 2 21 212.381 2 ↓
Mid Mid (pH 6-8) 2.85 4.44 -37.74 2 2 1 20 211.373 2 ↓

Parameters Provided:

ring.id = 306439
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 = 306439 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=306439&filter.purchasability=annotated

Embed Link to Results