UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

6844938
6844938
9061312
9061312
5021825
5021825

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1,4-dimethyl-2,6-dioxo-5-[(4-phenylanilino)methylene]pyridine-3-carbonitrile (5Z)-1,4-dimethyl-2,6-dioxo-5-[(…

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) 3.37 9.92 -21.19 1 5 0 75 343.386 3 ↓

Analogs

6844938
6844938
5021825
5021825
9061312
9061312

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-ethyl-4-methyl-2,6-dioxo-5-[(4-phenylanilino)methylene]pyridine-3-carbonitrile (5E)-1-ethyl-4-methyl-2,6-dioxo-…

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 11.12 -19.65 1 5 0 75 357.413 4 ↓

Analogs

6844938
6844938
5021825
5021825
9061312
9061312

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-4-methyl-2,6-dioxo-5-[(4-phenylanilino)methylene]-1-propyl-pyridine-3-carbonitrile (5E)-4-methyl-2,6-dioxo-5-[(4-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) 4.25 11.87 -19.6 1 5 0 75 371.44 5 ↓

Analogs

6844938
6844938
5021825
5021825
9061312
9061312

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-butyl-4-methyl-2,6-dioxo-5-[(4-phenylanilino)methylene]pyridine-3-carbonitrile (5E)-1-butyl-4-methyl-2,6-dioxo-…

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) 4.81 12.65 -19.49 1 5 0 75 385.467 6 ↓

Analogs

6844938
6844938
5021825
5021825
9061312
9061312

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-4-methyl-2,6-dioxo-1-pentyl-5-[(4-phenylanilino)methylene]pyridine-3-carbonitrile (5E)-4-methyl-2,6-dioxo-1-pentyl…

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) 5.32 13.43 -19.51 1 5 0 75 399.494 7 ↓

Analogs

6844938
6844938
5021827
5021827
9061312
9061312

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-hexyl-4-methyl-2,6-dioxo-5-[(4-phenylanilino)methylene]pyridine-3-carbonitrile (5E)-1-hexyl-4-methyl-2,6-dioxo-…

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) 5.82 14.21 -19.42 1 5 0 75 413.521 8 ↓

Analogs

6844938
6844938
5021825
5021825
5021827
5021827

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-isopropyl-4-methyl-2,6-dioxo-5-[(4-phenylanilino)methylene]pyridine-3-carbonitrile (5Z)-1-isopropyl-4-methyl-2,6-di…

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) 4.11 11.48 -20.21 1 5 0 75 371.44 4 ↓

Analogs

6844938
6844938
5021825
5021825
5021827
5021827

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-4-methyl-1-[(1R)-1-methylpropyl]-2,6-dioxo-5-[(4-phenylanilino)methylene]pyridine-3-carbonitril (5E)-4-methyl-1-[(1R)-1-methylpr…

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) 4.61 12.77 -18.61 1 5 0 75 385.467 5 ↓

Analogs

6844938
6844938
5021825
5021825
5021827
5021827

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-4-methyl-1-[(1S)-1-methylpropyl]-2,6-dioxo-5-[(4-phenylanilino)methylene]pyridine-3-carbonitril (5E)-4-methyl-1-[(1S)-1-methylpr…

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) 4.61 12.77 -18.6 1 5 0 75 385.467 5 ↓

Analogs

6844938
6844938
5021827
5021827
9061312
9061312

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-isobutyl-4-methyl-2,6-dioxo-5-[(4-phenylanilino)methylene]pyridine-3-carbonitrile (5Z)-1-isobutyl-4-methyl-2,6-dio…

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) 4.50 12.2 -20.11 1 5 0 75 385.467 5 ↓

Analogs

6844938
6844938
5021825
5021825
9061312
9061312

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-allyl-4-methyl-2,6-dioxo-5-[(4-phenylanilino)methylene]pyridine-3-carbonitrile (5Z)-1-allyl-4-methyl-2,6-dioxo-…

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) 4.02 11.46 -21.13 1 5 0 75 369.424 5 ↓

Analogs

9423885
9423885
6844938
6844938
5021827
5021827

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-(2-methoxyethyl)-4-methyl-2,6-dioxo-5-[(4-phenylanilino)methylene]pyridine-3-carbonitrile (5Z)-1-(2-methoxyethyl)-4-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) 3.36 10.51 -21.24 1 6 0 84 387.439 6 ↓

Analogs

5021820
5021820
6844938
6844938
9061312
9061312

Draw Identity 99% 90% 80% 70%

Popular Name: (5Z)-1-(3-methoxypropyl)-4-methyl-2,6-dioxo-5-[(4-phenylanilino)methylene]pyridine-3-carbonitrile (5Z)-1-(3-methoxypropyl)-4-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) 3.63 10.73 -22.4 1 6 0 84 401.466 7 ↓

Parameters Provided:

ring.id = 4622
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 = 4622 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4622&filter.purchasability=annotated

Embed Link to Results