Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_p135u0ts31dspbt20kmb95c7l7, 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

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-allyl-benzamide 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a…

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) 1.78 5.38 -15.99 2 6 0 79 325.368 4 ↓
Mid Mid (pH 6-8) 1.96 3.67 -53.03 1 6 -1 85 324.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-allyl-benzamide 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a…

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) 1.78 5.42 -11.96 2 6 0 79 325.368 4 ↓
Mid Mid (pH 6-8) 1.96 3.74 -51.68 1 6 -1 85 324.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-allyl-benzamide 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a…

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) 1.78 5.42 -11.99 2 6 0 79 325.368 4 ↓
Mid Mid (pH 6-8) 1.96 3.74 -51.73 1 6 -1 85 324.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-allyl-benzamide 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a…

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) 1.78 5.45 -12.84 2 6 0 79 325.368 4 ↓
Mid Mid (pH 6-8) 1.96 3.75 -52.28 1 6 -1 85 324.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-isopentyl-benzamide 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a…

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) 2.79 6.88 -16.22 2 6 0 79 355.438 5 ↓
Mid Mid (pH 6-8) 2.97 5.17 -53.17 1 6 -1 85 354.43 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-isopentyl-benzamide 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a…

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) 2.79 6.93 -12.14 2 6 0 79 355.438 5 ↓
Mid Mid (pH 6-8) 2.97 5.23 -51.9 1 6 -1 85 354.43 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-isopentyl-benzamide 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a…

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) 2.79 6.91 -12.11 2 6 0 79 355.438 5 ↓
Mid Mid (pH 6-8) 2.97 5.23 -51.9 1 6 -1 85 354.43 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-isopentyl-benzamide 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a…

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) 2.79 6.93 -12.95 2 6 0 79 355.438 5 ↓
Mid Mid (pH 6-8) 2.97 5.25 -52.5 1 6 -1 85 354.43 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1R)-1-methylpropyl]benzamide 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a…

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) 2.34 6.59 -16.28 2 6 0 79 341.411 4 ↓
Mid Mid (pH 6-8) 2.53 4.9 -53.88 1 6 -1 85 340.403 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1S)-1-methylpropyl]benzamide 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a…

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) 2.34 6.59 -16.28 2 6 0 79 341.411 4 ↓
Mid Mid (pH 6-8) 2.53 4.9 -53.82 1 6 -1 85 340.403 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1R)-1-methylpropyl]benzamide 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a…

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) 2.34 6.65 -12.25 2 6 0 79 341.411 4 ↓
Mid Mid (pH 6-8) 2.53 4.96 -52.49 1 6 -1 85 340.403 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1S)-1-methylpropyl]benzamide 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a…

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) 2.34 6.65 -12.26 2 6 0 79 341.411 4 ↓
Mid Mid (pH 6-8) 2.53 4.96 -52.49 1 6 -1 85 340.403 4 ↓

Parameters Provided:

ring.id = 181355
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 = 181355 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=181355&filter.purchasability=annotated

Embed Link to Results