Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_r2gs5uskpe06pguqmhh7q5r8t0, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41585677
41585677

Draw Identity 99% 90% 80% 70%

Popular Name: 6-hydroxy-2-isopropylidene-4-methyl-7-[(4-phenylpiperazin-1-yl)methyl]benzofuran-3-one 6-hydroxy-2-isopropylidene-4-met…

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) 4.12 9.74 -45.4 2 5 1 58 379.48 3 ↓
Mid Mid (pH 6-8) 4.12 10.51 -29.05 1 5 0 61 378.472 3 ↓
Mid Mid (pH 6-8) 4.12 7.54 -8.55 1 5 0 57 378.472 3 ↓

Analogs

41585720
41585720

Draw Identity 99% 90% 80% 70%

Popular Name: 6-hydroxy-2-isopropylidene-7-[(4-phenylpiperazin-1-yl)methyl]benzofuran-3-one 6-hydroxy-2-isopropylidene-7-[(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) 3.75 7.18 -8.94 1 5 0 57 364.445 3 ↓
Mid Mid (pH 6-8) 3.75 7.78 -41.94 0 5 -1 60 363.437 3 ↓
Mid Mid (pH 6-8) 3.75 9.41 -45.19 2 5 1 58 365.453 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-hydroxy-2-isopropylidene-4-methyl-benzofuran-3-one 7-[[4-(3-chlorophenyl)piperazin-…

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) 4.78 8.05 -8.91 1 5 0 57 412.917 3 ↓
Mid Mid (pH 6-8) 4.78 11.02 -30.6 1 5 0 61 412.917 3 ↓
Mid Mid (pH 6-8) 4.78 8.8 -41.91 0 5 -1 60 411.909 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-hydroxy-2-isopropylidene-benzofuran-3-one 7-[[4-(3-chlorophenyl)piperazin-…

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) 4.40 7.68 -9.1 1 5 0 57 398.89 3 ↓
Mid Mid (pH 6-8) 4.40 8.28 -42.19 0 5 -1 60 397.882 3 ↓
Mid Mid (pH 6-8) 4.40 9.92 -47.39 2 5 1 58 399.898 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-hydroxy-2-isopropylidene-4-methyl-benzofuran-3-one 7-[[4-(2-fluorophenyl)piperazin-…

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) 4.24 10.24 -44.24 2 5 1 58 397.47 3 ↓
Mid Mid (pH 6-8) 4.24 8.81 -46.16 0 5 -1 60 395.454 3 ↓
Mid Mid (pH 6-8) 4.24 11.03 -30.79 1 5 0 61 396.462 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-hydroxy-2-isopropylidene-benzofuran-3-one 7-[[4-(2-fluorophenyl)piperazin-…

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) 3.86 7.68 -9.19 1 5 0 57 382.435 3 ↓
Mid Mid (pH 6-8) 3.86 8.28 -46.54 0 5 -1 60 381.427 3 ↓
Mid Mid (pH 6-8) 3.86 9.92 -40.11 2 5 1 58 383.443 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-hydroxy-2-isopropylidene-4-methyl-benzofuran-3-one 7-[[4-(4-fluorophenyl)piperazin-…

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) 4.29 9.81 -49.77 2 5 1 58 397.47 3 ↓
Mid Mid (pH 6-8) 4.29 10.58 -31.89 1 5 0 61 396.462 3 ↓
Mid Mid (pH 6-8) 4.29 7.6 -9.34 1 5 0 57 396.462 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-hydroxy-2-isopropylidene-benzofuran-3-one 7-[[4-(4-fluorophenyl)piperazin-…

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) 3.91 6.96 -9.48 1 5 0 57 382.435 3 ↓
Mid Mid (pH 6-8) 3.91 7.73 -40.86 0 5 -1 60 381.427 3 ↓
Mid Mid (pH 6-8) 3.91 9.18 -50.25 2 5 1 58 383.443 3 ↓

Analogs

41585070
41585070

Draw Identity 99% 90% 80% 70%

Popular Name: 6-hydroxy-2-isopropylidene-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-benzofuran-3-one 6-hydroxy-2-isopropylidene-7-[[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) 4.18 9.04 -47.89 2 6 1 67 409.506 4 ↓
Mid Mid (pH 6-8) 4.18 9.81 -31.06 1 6 0 70 408.498 4 ↓
Mid Mid (pH 6-8) 4.18 6.81 -9.9 1 6 0 66 408.498 4 ↓

Analogs

41585123
41585123

Draw Identity 99% 90% 80% 70%

Popular Name: 6-hydroxy-2-isopropylidene-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzofuran-3-one 6-hydroxy-2-isopropylidene-7-[[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) 3.80 6.19 -9.99 1 6 0 66 394.471 4 ↓
Mid Mid (pH 6-8) 3.80 9.17 -31.41 1 6 0 70 394.471 4 ↓
Mid Mid (pH 6-8) 3.80 8.4 -48.31 2 6 1 67 395.479 4 ↓

Parameters Provided:

ring.id = 550038
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 = 550038 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=550038&filter.purchasability=annotated

Embed Link to Results