UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-methyl-5-oxo-6-phenyl-2-(4-pyridyl)-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile 7-methyl-5-oxo-6-phenyl-2-(4-pyr…

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 8.93 -38.28 0 6 -1 85 326.339 2 ↓
Lo Low (pH 4.5-6) 2.85 9.39 -50.25 1 6 0 86 327.347 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-methyl-5-oxo-6-phenyl-2-(3-pyridyl)-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile 7-methyl-5-oxo-6-phenyl-2-(3-pyr…

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) 3.06 8.94 -40.2 0 6 -1 85 326.339 2 ↓
Lo Low (pH 4.5-6) 3.06 9.39 -46.99 1 6 0 86 327.347 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-methyl-5-oxo-2,6-diphenyl-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile 7-methyl-5-oxo-2,6-diphenyl-3H-[…

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) 4.13 10.7 -42.09 0 5 -1 72 325.351 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-butyl-7-methyl-5-oxo-2-phenyl-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile 6-butyl-7-methyl-5-oxo-2-phenyl-…

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) 4.20 10.02 -41.66 0 5 -1 72 305.361 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-butyl-7-methyl-5-oxo-2-(2-pyridyl)-3H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile 6-butyl-7-methyl-5-oxo-2-(2-pyri…

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) 3.06 8.21 -45.89 0 6 -1 85 306.349 4 ↓
Lo Low (pH 4.5-6) 3.06 8.69 -39.04 1 6 0 86 307.357 4 ↓

Parameters Provided:

ring.id = 195834
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 = 195834 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=195834&filter.purchasability=annotated

Embed Link to Results