UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dihydroisobenzofuran-5-yl-[(2S,6R)-2,6-dimethylpiperazin-1-yl]methanone 1,3-dihydroisobenzofuran-5-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) 0.57 4.05 -50.24 2 4 1 46 261.345 1 ↓
Mid Mid (pH 6-8) 0.57 2.73 -7.3 1 4 0 42 260.337 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dihydroisobenzofuran-5-yl-[(2S,6S)-2,6-dimethylpiperazin-1-yl]methanone 1,3-dihydroisobenzofuran-5-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) 0.57 4.54 -54.19 2 4 1 46 261.345 1 ↓
Mid Mid (pH 6-8) 0.57 3.22 -8.5 1 4 0 42 260.337 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dihydroisobenzofuran-5-yl-[(2R,6R)-2,6-dimethylpiperazin-1-yl]methanone 1,3-dihydroisobenzofuran-5-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) 0.57 4.53 -51.44 2 4 1 46 261.345 1 ↓
Mid Mid (pH 6-8) 0.57 3.18 -8.85 1 4 0 42 260.337 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dihydroisobenzofuran-5-yl-[4-[(2S)-2-hydroxy-3,3-dimethyl-butyl]piperazin-1-yl]methanone 1,3-dihydroisobenzofuran-5-yl-[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) 1.57 3.4 -9.82 1 5 0 53 332.444 4 ↓
Mid Mid (pH 6-8) 1.57 5.68 -47.54 2 5 1 54 333.452 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dihydroisobenzofuran-5-yl-[4-[(2R)-2-hydroxy-3,3-dimethyl-butyl]piperazin-1-yl]methanone 1,3-dihydroisobenzofuran-5-yl-[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) 1.57 3.44 -9.28 1 5 0 53 332.444 4 ↓
Mid Mid (pH 6-8) 1.57 5.61 -47.6 2 5 1 54 333.452 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dihydroisobenzofuran-5-yl-[4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]methanone 1,3-dihydroisobenzofuran-5-yl-[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) 0.69 3.18 -9.5 1 5 0 53 304.39 3 ↓
Lo Low (pH 4.5-6) 0.69 4.77 -47.14 2 5 1 54 305.398 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dihydroisobenzofuran-5-yl-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone 1,3-dihydroisobenzofuran-5-yl-[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) 0.74 2.29 -10.13 1 5 0 53 304.39 4 ↓
Lo Low (pH 4.5-6) 0.74 4.56 -47.19 2 5 1 54 305.398 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dihydroisobenzofuran-5-yl-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]methanone 1,3-dihydroisobenzofuran-5-yl-[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) 0.74 2.32 -9.71 1 5 0 53 304.39 4 ↓
Lo Low (pH 4.5-6) 0.74 4.5 -47.26 2 5 1 54 305.398 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dihydroisobenzofuran-5-yl-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone 1,3-dihydroisobenzofuran-5-yl-[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) 0.24 1.46 -9.96 1 5 0 53 290.363 3 ↓
Lo Low (pH 4.5-6) 0.24 3.74 -46.38 2 5 1 54 291.371 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dihydroisobenzofuran-5-yl-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone 1,3-dihydroisobenzofuran-5-yl-[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) 0.24 1.49 -10.45 1 5 0 53 290.363 3 ↓
Lo Low (pH 4.5-6) 0.24 3.68 -46.56 2 5 1 54 291.371 3 ↓

Parameters Provided:

ring.id = 285502
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 = 285502 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=285502&filter.purchasability=annotated

Embed Link to Results