UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-(4-methylcyclohexyl)-4-oxo-3-pentyl-phthalazine-1-carboxamide N-methyl-N-(4-methylcyclohexyl)-…

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) 4.55 11.66 -8.51 0 5 0 55 369.509 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-3-isopropyl-N-methyl-4-oxo-phthalazine-1-carboxamide N-cyclohexyl-3-isopropyl-N-methy…

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) 3.57 9.34 -8.86 0 5 0 55 327.428 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-hydroxycyclohexyl)-4-oxo-3-pentyl-phthalazine-1-carboxamide N-(4-hydroxycyclohexyl)-4-oxo-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) 2.91 5.64 -10.32 2 6 0 84 357.454 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,3S)-3-hydroxycyclohexyl]-4-oxo-3H-phthalazine-1-carboxamide N-[(1R,3S)-3-hydroxycyclohexyl]-…

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) 1.13 0.83 -8.73 3 6 0 95 287.319 2 ↓
Mid Mid (pH 6-8) 1.59 -0.96 -46.66 2 6 -1 98 286.311 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,3S)-3-hydroxycyclohexyl]-4-oxo-3H-phthalazine-1-carboxamide N-[(1S,3S)-3-hydroxycyclohexyl]-…

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) 1.13 0.97 -10.03 3 6 0 95 287.319 2 ↓
Mid Mid (pH 6-8) 1.59 -0.82 -47.98 2 6 -1 98 286.311 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,3R)-3-hydroxycyclohexyl]-4-oxo-3H-phthalazine-1-carboxamide N-[(1R,3R)-3-hydroxycyclohexyl]-…

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) 1.13 1.25 -8.65 3 6 0 95 287.319 2 ↓
Mid Mid (pH 6-8) 1.59 -0.54 -45.84 2 6 -1 98 286.311 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,3R)-3-hydroxycyclohexyl]-4-oxo-3H-phthalazine-1-carboxamide N-[(1S,3R)-3-hydroxycyclohexyl]-…

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) 1.13 0.83 -8.73 3 6 0 95 287.319 2 ↓
Mid Mid (pH 6-8) 1.59 -0.96 -46.67 2 6 -1 98 286.311 2 ↓

Analogs

44570647
44570647
5557223
5557223

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-3-isobutyl-4-oxo-phthalazine-1-carboxamide N-cyclohexyl-3-isobutyl-4-oxo-ph…

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) 3.71 8.23 -8.15 1 5 0 64 327.428 4 ↓

Analogs

49950066
49950066
49950067
49950067
50124208
50124208
50124210
50124210
7240395
7240395

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-3-isobutyl-N-methyl-4-oxo-phthalazine-1-carboxamide N-cyclohexyl-3-isobutyl-N-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) 3.95 10.31 -8.75 0 5 0 55 341.455 4 ↓

Parameters Provided:

ring.id = 27365
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 = 27365 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27365&filter.purchasability=annotated

Embed Link to Results