UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-car 1-methyl-N-(5-methyl-1,3,4-thiad…

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) -0.47 1.07 -27.18 1 8 0 107 327.391 2 ↓
Hi High (pH 8-9.5) -0.41 -0.75 -68.01 0 8 -1 113 326.383 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carb N-(5-ethyl-1,3,4-thiadiazol-2-yl…

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) 0.10 1.82 -26.55 1 8 0 107 341.418 3 ↓
Hi High (pH 8-9.5) 0.17 0.01 -67.89 0 8 -1 113 340.41 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3- N-(5-isopropyl-1,3,4-thiadiazol-…

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) 0.58 2.43 -26.23 1 8 0 107 355.445 3 ↓
Hi High (pH 8-9.5) 0.65 0.61 -68.11 0 8 -1 113 354.437 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-5,5-dioxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-car 1-methyl-5,5-dioxo-N-(5-propyl-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) 0.60 2.59 -26.17 1 8 0 107 355.445 4 ↓
Hi High (pH 8-9.5) 0.67 0.78 -67.52 0 8 -1 113 354.437 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-isobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-c N-(5-isobutyl-1,3,4-thiadiazol-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) 0.84 3.18 -26.11 1 8 0 107 369.472 4 ↓
Hi High (pH 8-9.5) 0.91 1.36 -67.97 0 8 -1 113 368.464 4 ↓

Parameters Provided:

ring.id = 519760
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 = 519760 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=519760&filter.purchasability=annotated

Embed Link to Results