UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]propanoic 3-[4-[(4-methyl-1,2,5-oxadiazol-…

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) 0.07 3.46 -57.61 1 7 0 87 254.29 5 ↓
Hi High (pH 8-9.5) 0.07 1.19 -50.08 0 7 -1 86 253.282 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-4-[[(2S)-2-methylpiperazin-1-yl]methyl]-1,2,5-oxadiazole 3-methyl-4-[[(2S)-2-methylpipera…

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 0.83 -46.97 2 5 1 59 197.262 2 ↓
Hi High (pH 8-9.5) 0.29 -0.51 -8.34 1 5 0 54 196.254 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-4-[[(2R)-2-methylpiperazin-1-yl]methyl]-1,2,5-oxadiazole 3-methyl-4-[[(2R)-2-methylpipera…

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 0.48 -51.86 2 5 1 59 197.262 2 ↓
Hi High (pH 8-9.5) 0.29 -0.88 -9.22 1 5 0 54 196.254 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-4-methyl-1,2,5-oxadiazole 3-[[(3S,5R)-3,5-dimethylpiperazi…

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) 0.97 1.59 -43.66 2 5 1 59 211.289 2 ↓
Hi High (pH 8-9.5) 0.97 0.41 -8.43 1 5 0 54 210.281 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3R,5R)-3,5-dimethylpiperazin-1-yl]methyl]-4-methyl-1,2,5-oxadiazole 3-[[(3R,5R)-3,5-dimethylpiperazi…

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) 0.97 1.89 -45 2 5 1 59 211.289 2 ↓
Hi High (pH 8-9.5) 0.97 0.7 -8.5 1 5 0 54 210.281 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3S,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-methyl-1,2,5-oxadiazole 3-[[(3S,5S)-3,5-dimethylpiperazi…

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) 0.97 1.89 -44.38 2 5 1 59 211.289 2 ↓
Hi High (pH 8-9.5) 0.97 0.7 -8.34 1 5 0 54 210.281 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-4-methyl-1,2,5-oxadiazole 3-[[(2S,6R)-2,6-dimethylpiperazi…

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) 0.62 0.8 -44.88 2 5 1 59 211.289 2 ↓
Hi High (pH 8-9.5) 0.62 -0.54 -9.35 1 5 0 54 210.281 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-4-methyl-1,2,5-oxadiazole 3-[[(2S,6S)-2,6-dimethylpiperazi…

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) 0.62 1.28 -46.95 2 5 1 59 211.289 2 ↓
Hi High (pH 8-9.5) 0.62 0.11 -7.9 1 5 0 54 210.281 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2R,6R)-2,6-dimethylpiperazin-1-yl]methyl]-4-methyl-1,2,5-oxadiazole 3-[[(2R,6R)-2,6-dimethylpiperazi…

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) 0.62 1.04 -49.71 2 5 1 59 211.289 2 ↓
Hi High (pH 8-9.5) 0.62 -0.11 -8.41 1 5 0 54 210.281 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanol 2-[4-[(4-methyl-1,2,5-oxadiazol-…

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) -0.08 -2.77 -10.48 1 6 0 66 226.28 4 ↓
Mid Mid (pH 6-8) -0.08 -0.44 -44.64 2 6 1 67 227.288 4 ↓
Mid Mid (pH 6-8) -0.08 -0.54 -47.76 2 6 1 67 227.288 4 ↓

Parameters Provided:

ring.id = 351852
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 = 351852 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=351852&filter.purchasability=annotated

Embed Link to Results