UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dimethyl-7-(4-methylanilino)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 2,5-dimethyl-7-(4-methylanilino)…

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) 2.56 10.27 -14.58 1 6 0 64 269.308 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-5-methyl-7-(4-methylanilino)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 2-ethyl-5-methyl-7-(4-methylanil…

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) 2.93 11.13 -14.31 1 6 0 64 283.335 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-isopropyl-5-methyl-7-(2-methylanilino)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 2-isopropyl-5-methyl-7-(2-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) 3.25 12.13 -14.05 1 6 0 64 297.362 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-anilino-2-isopropyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-anilino-2-isopropyl-5-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) 2.85 11.21 -14.13 1 6 0 64 283.335 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3,4-dimethylanilino)-2,5-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(3,4-dimethylanilino)-2,5-dime…

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) 2.93 10.82 -14.59 1 6 0 64 283.335 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3,4-dimethylanilino)-2-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(3,4-dimethylanilino)-2-ethyl-…

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) 3.31 11.67 -14.41 1 6 0 64 297.362 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3,5-dimethylanilino)-2,5-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(3,5-dimethylanilino)-2,5-dime…

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) 2.93 10.92 -14.48 1 6 0 64 283.335 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3,5-dimethylanilino)-2-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(3,5-dimethylanilino)-2-ethyl-…

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) 3.31 11.79 -14.23 1 6 0 64 297.362 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(4-fluoro-3-methyl-anilino)-2,5-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(4-fluoro-3-methyl-anilino)-2,…

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) 2.65 10.29 -15.49 1 6 0 64 287.298 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3,4-dimethylanilino)-5-methyl-2-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(3,4-dimethylanilino)-5-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) 3.81 12.42 -14.07 1 6 0 64 311.389 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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) 3.54 13.65 -19.27 1 8 0 91 369.425 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3,5-dimethylanilino)-5-methyl-2-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(3,5-dimethylanilino)-5-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) 3.81 12.54 -14.02 1 6 0 64 311.389 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3,5-dimethylanilino)-2-isobutyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(3,5-dimethylanilino)-2-isobut…

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) 4.06 13.47 -13.69 1 6 0 64 325.416 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-butyl-7-(3,5-dimethylanilino)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 2-butyl-7-(3,5-dimethylanilino)-…

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) 4.37 13.32 -13.85 1 6 0 64 325.416 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3,5-dimethylanilino)-2-isopropyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(3,5-dimethylanilino)-2-isopro…

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) 3.67 12.61 -14.11 1 6 0 64 311.389 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-allyl-7-(3,5-dimethylanilino)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 2-allyl-7-(3,5-dimethylanilino)-…

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) 3.58 12.41 -14.19 1 6 0 64 309.373 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) 3.16 12.86 -18.35 1 8 0 91 355.398 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) 3.16 12.86 -18.44 1 8 0 91 355.398 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(4-fluoro-3-methyl-anilino)-5-methyl-2-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(4-fluoro-3-methyl-anilino)-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) 3.53 11.92 -15.02 1 6 0 64 315.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(4-fluoro-3-methyl-anilino)-2-isobutyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(4-fluoro-3-methyl-anilino)-2-…

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) 3.77 12.83 -14.68 1 6 0 64 329.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-butyl-7-(4-fluoro-3-methyl-anilino)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 2-butyl-7-(4-fluoro-3-methyl-ani…

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) 4.09 12.7 -14.97 1 6 0 64 329.379 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(4-fluoro-3-methyl-anilino)-2-isopropyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(4-fluoro-3-methyl-anilino)-2-…

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) 3.39 11.98 -15.08 1 6 0 64 315.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-allyl-7-(4-fluoro-3-methyl-anilino)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 2-allyl-7-(4-fluoro-3-methyl-ani…

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) 3.29 11.78 -15.23 1 6 0 64 313.336 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3-fluoro-4-methyl-anilino)-2-isopropyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(3-fluoro-4-methyl-anilino)-2-…

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) 3.39 11.99 -13.59 1 6 0 64 315.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) 2.88 12.23 -17.8 1 8 0 91 359.361 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) 2.88 12.22 -17.58 1 8 0 91 359.361 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-propyl-acetamide 2-[7-(4-fluoroanilino)-3-oxo-[1,…

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) 2.04 9.36 -23.57 2 8 0 93 344.35 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-isopropyl-acetamide 2-[7-(4-fluoroanilino)-3-oxo-[1,…

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) 1.83 9.41 -23.68 2 8 0 93 344.35 5 ↓

Parameters Provided:

ring.id = 368220
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 = 368220 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=368220&filter.purchasability=annotated

Embed Link to Results