UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36154032
36154032
36154055
36154055
36154132
36154132

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-3-methyl-6-oxo-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic 2-[(7S)-3-methyl-6-oxo-5H-[1,2,4…

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) -1.09 3.46 -45.5 1 7 -1 100 227.225 2 ↓
Hi High (pH 8-9.5) -0.90 1.73 -96.57 0 7 -2 106 226.217 2 ↓

Analogs

36154055
36154055
36154132
36154132
36154030
36154030

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-3-methyl-6-oxo-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic 2-[(7R)-3-methyl-6-oxo-5H-[1,2,4…

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) -1.09 3.45 -45.45 1 7 -1 100 227.225 2 ↓
Hi High (pH 8-9.5) -0.90 1.73 -96.64 0 7 -2 106 226.217 2 ↓

Analogs

36154030
36154030
36154032
36154032

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-3-butyl-6-oxo-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic 2-[(7S)-3-butyl-6-oxo-5H-[1,2,4]…

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) 0.55 5.62 -44.63 1 7 -1 100 269.306 5 ↓
Hi High (pH 8-9.5) 0.73 3.9 -98.14 0 7 -2 106 268.298 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7R)-6-oxo-3-(2-thienylmethyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic 2-[(7R)-6-oxo-3-(2-thienylmethyl…

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) 0.79 6.19 -44 1 7 -1 100 309.352 4 ↓
Hi High (pH 8-9.5) 0.97 4.46 -99.73 0 7 -2 106 308.344 4 ↓

Analogs

36154030
36154030
36154032
36154032

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-3-(o-tolyl)-6-oxo-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic 2-[(7S)-3-(o-tolyl)-6-oxo-5H-[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) 1.34 6.79 -44.96 1 7 -1 100 303.323 3 ↓
Hi High (pH 8-9.5) 1.53 5.93 -103.73 0 7 -2 106 302.315 3 ↓

Parameters Provided:

ring.id = 74536
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 = 74536 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=74536&filter.purchasability=annotated

Embed Link to Results