UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-7-(piperazin-1-ylmethyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 2-methyl-7-(piperazin-1-ylmethyl…

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) -0.50 2.21 -53.58 2 6 1 67 266.35 2 ↓
Hi High (pH 8-9.5) -0.50 0.8 -14.87 1 6 0 63 265.342 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-7-(piperazin-1-ylmethyl)-[1,3,4]thiadiazolo[2,3-b]pyrimidin-5-one 2-ethyl-7-(piperazin-1-ylmethyl)…

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) 0.08 3.02 -53.34 2 6 1 67 280.377 3 ↓
Hi High (pH 8-9.5) 0.08 1.61 -14.43 1 6 0 63 279.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 7-[[4-(2,2-difluoroethyl)piperaz…

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) 0.67 2.74 -17.49 0 6 0 54 329.376 4 ↓
Mid Mid (pH 6-8) 0.67 5.03 -49.7 1 6 1 55 330.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 7-[[(2S,6R)-2,6-dimethylpiperazi…

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) 0.74 3.75 -48.67 2 6 1 67 308.431 3 ↓
Hi High (pH 8-9.5) 0.74 2.41 -14.13 1 6 0 63 307.423 3 ↓
Lo Low (pH 4.5-6) 0.74 4.04 -97.5 3 6 2 68 309.439 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 7-[[(2S,6S)-2,6-dimethylpiperazi…

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) 0.74 4.13 -51.3 2 6 1 67 308.431 3 ↓
Hi High (pH 8-9.5) 0.74 2.96 -13.58 1 6 0 63 307.423 3 ↓
Lo Low (pH 4.5-6) 0.74 4.32 -96.65 3 6 2 68 309.439 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(2R,6R)-2,6-dimethylpiperazin-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 7-[[(2R,6R)-2,6-dimethylpiperazi…

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) 0.74 3.58 -50.87 2 6 1 67 308.431 3 ↓
Hi High (pH 8-9.5) 0.74 2.4 -13.6 1 6 0 63 307.423 3 ↓
Lo Low (pH 4.5-6) 0.74 3.99 -93.96 3 6 2 68 309.439 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 7-[[(2S,6R)-2,6-dimethylpiperazi…

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) 0.45 2.14 -50.22 2 6 1 67 280.377 2 ↓
Hi High (pH 8-9.5) 0.45 0.82 -15.52 1 6 0 63 279.369 2 ↓
Lo Low (pH 4.5-6) 0.45 2.41 -100.37 3 6 2 68 281.385 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 7-[[(2S,6S)-2,6-dimethylpiperazi…

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) 0.45 2.55 -52.83 2 6 1 67 280.377 2 ↓
Hi High (pH 8-9.5) 0.45 1.41 -15.24 1 6 0 63 279.369 2 ↓
Lo Low (pH 4.5-6) 0.45 2.8 -99.03 3 6 2 68 281.385 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(2R,6R)-2,6-dimethylpiperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 7-[[(2R,6R)-2,6-dimethylpiperazi…

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) 0.45 2.03 -52.21 2 6 1 67 280.377 2 ↓
Hi High (pH 8-9.5) 0.45 0.86 -15.17 1 6 0 63 279.369 2 ↓
Lo Low (pH 4.5-6) 0.45 2.45 -96.32 3 6 2 68 281.385 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 2-ethyl-7-[[4-(2-hydroxyethyl)pi…

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) 0.04 2.15 -48.39 2 7 1 75 324.43 5 ↓
Mid Mid (pH 6-8) 0.04 -0.13 -16.34 1 7 0 74 323.422 5 ↓
Mid Mid (pH 6-8) 0.04 2.21 -45.37 2 7 1 75 324.43 5 ↓

Parameters Provided:

ring.id = 26062
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 = 26062 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=26062&filter.purchasability=annotated

Embed Link to Results