UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-butylsulfanyl-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole 2-butylsulfanyl-5-[(3S)-2,3-dihy…

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) 2.71 3.15 -8.06 0 5 0 57 292.36 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-butylsulfanyl-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole 2-butylsulfanyl-5-[(3R)-2,3-dihy…

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) 2.71 3.15 -8.06 0 5 0 57 292.36 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-bromopropyl]-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole 2-[(1S)-1-bromopropyl]-5-[(3S)-2…

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) 1.68 2.46 -8.46 0 5 0 57 325.162 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-bromopropyl]-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole 2-[(1R)-1-bromopropyl]-5-[(3S)-2…

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) 1.68 2.45 -8.69 0 5 0 57 325.162 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-bromopropyl]-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole 2-[(1S)-1-bromopropyl]-5-[(3R)-2…

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) 1.68 2.46 -8.71 0 5 0 57 325.162 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-bromopropyl]-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole 2-[(1R)-1-bromopropyl]-5-[(3R)-2…

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) 1.68 2.45 -8.44 0 5 0 57 325.162 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]propan-1-amine (1S)-1-[5-[(3S)-2,3-dihydro-1,4-…

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) -1.52 -0.78 -48.83 3 6 1 85 262.289 3 ↓
Hi High (pH 8-9.5) -1.52 -1.11 -7.94 2 6 0 83 261.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]propan-1-amine (1R)-1-[5-[(3S)-2,3-dihydro-1,4-…

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) -1.52 -0.79 -47.97 3 6 1 85 262.289 3 ↓
Hi High (pH 8-9.5) -1.52 -1.13 -9.05 2 6 0 83 261.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]propan-1-amine (1S)-1-[5-[(3R)-2,3-dihydro-1,4-…

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) -1.52 -0.78 -47.96 3 6 1 85 262.289 3 ↓
Hi High (pH 8-9.5) -1.52 -1.11 -7.84 2 6 0 83 261.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]propan-1-amine (1R)-1-[5-[(3R)-2,3-dihydro-1,4-…

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) -1.52 -0.79 -48.89 3 6 1 85 262.289 3 ↓
Hi High (pH 8-9.5) -1.52 -1.13 -8.9 2 6 0 83 261.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,3,4-oxadiazol-2-yl]propanoic 3-[5-[(2R)-2,3-dihydro-1,4-benzo…

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) -0.20 1.8 -44.43 0 7 -1 98 275.24 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,3,4-oxadiazol-2-yl]propanoic 3-[5-[(2S)-2,3-dihydro-1,4-benzo…

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) -0.20 1.8 -44.77 0 7 -1 98 275.24 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[5-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,3,4-oxadiazol-2-yl]butanoic 4-[5-[(2R)-2,3-dihydro-1,4-benzo…

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 2.58 -49.89 0 7 -1 98 289.267 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[5-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-1,3,4-oxadiazol-2-yl]butanoic 4-[5-[(2S)-2,3-dihydro-1,4-benzo…

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 2.58 -51.32 0 7 -1 98 289.267 5 ↓

Parameters Provided:

ring.id = 91904
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 = 91904 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=91904&filter.purchasability=annotated

Embed Link to Results