UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzaldehyde 3-[(6-nitro-4H-1,3-benzodioxin-8…

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) 3.03 7.44 -12.09 0 7 0 91 315.281 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]propanoic 3-[2-[(6-nitro-4H-1,3-benzodioxi…

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) 3.16 8.95 -66.48 0 8 -1 114 358.326 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3,5-trichloro-6-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic 2,3,5-trichloro-6-[(6-nitro-4H-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) 4.65 8.96 -54.39 0 8 -1 114 433.607 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic 2-[(6-chloro-4H-1,3-benzodioxin-…

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) 3.93 7.77 -61.9 0 5 -1 68 319.72 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic 4-[(6-chloro-4H-1,3-benzodioxin-…

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) 3.89 7.13 -51.81 0 5 -1 68 319.72 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic 3-[(6-chloro-4H-1,3-benzodioxin-…

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) 3.87 7.11 -55.09 0 5 -1 68 319.72 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic 3-methoxy-4-[(6-nitro-4H-1,3-ben…

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) 2.76 7.15 -55.41 0 9 -1 123 360.298 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-methoxy-benzoic 4-[(6-chloro-4H-1,3-benzodioxin-…

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) 3.48 6.98 -51.96 0 6 -1 77 349.746 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]acetic 2-[4-[(6-nitro-4H-1,3-benzodioxi…

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) 2.69 8.12 -52.72 0 8 -1 114 344.299 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]acetic 2-[4-[(6-chloro-4H-1,3-benzodiox…

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) 3.41 7.94 -49.65 0 5 -1 68 333.747 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzene-1,3-dicarboxylic 4-[(6-nitro-4H-1,3-benzodioxin-8…

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) 3.10 7.57 -130.94 0 10 -2 154 373.273 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzene-1,3-dicarboxylic 4-[(6-chloro-4H-1,3-benzodioxin-…

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) 3.81 7.4 -121.49 0 7 -2 108 362.721 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dichloro-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic 3,5-dichloro-4-[(6-nitro-4H-1,3-…

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) 4.39 8.56 -47.22 0 8 -1 114 399.162 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dichloro-4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic 3,5-dichloro-4-[(6-chloro-4H-1,3…

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) 5.11 8.39 -44.36 0 5 -1 68 388.61 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(2,3-difluorophenoxy)methyl]-4H-1,3-benzodioxin-6-amine 8-[(2,3-difluorophenoxy)methyl]-…

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) 2.61 5 -10.22 2 4 0 54 293.269 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-8-[(4-methylsulfonylphenoxy)methyl]-4H-1,3-benzodioxine 6-chloro-8-[(4-methylsulfonylphe…

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 5.05 -13.65 0 5 0 62 354.811 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(3,5-difluorophenoxy)methyl]-4H-1,3-benzodioxin-6-amine 8-[(3,5-difluorophenoxy)methyl]-…

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) 2.64 5.02 -5.98 2 4 0 54 293.269 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(4-iodophenoxy)methyl]-4H-1,3-benzodioxin-6-amine 8-[(4-iodophenoxy)methyl]-4H-1,3…

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) 3.46 5.97 -6.17 2 4 0 54 383.185 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(3-iodophenoxy)methyl]-4H-1,3-benzodioxin-6-amine 8-[(3-iodophenoxy)methyl]-4H-1,3…

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) 3.44 5.97 -6.8 2 4 0 54 383.185 3 ↓

Parameters Provided:

ring.id = 105732
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 = 105732 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=105732&filter.purchasability=annotated

Embed Link to Results