UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[5,1-b]pyrimidin-4-yl)-N-(3-pyridylmethyl)propanamide (2R)-2-(2-methyl-5-oxo-6,7-dihyd…

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) -0.78 6.28 -17.67 1 7 0 80 313.361 4 ↓
Lo Low (pH 4.5-6) -0.78 6.72 -52.46 2 7 1 81 314.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[5,1-b]pyrimidin-4-yl)-N-(3-pyridylmethyl)propanamide (2S)-2-(2-methyl-5-oxo-6,7-dihyd…

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) -0.78 6.02 -17.25 1 7 0 80 313.361 4 ↓
Lo Low (pH 4.5-6) -0.78 6.46 -51.15 2 7 1 81 314.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[5,1-b]pyrimidin-4-yl)-N-(3-pyridylmethyl)butanamide (2R)-2-(2-methyl-5-oxo-6,7-dihyd…

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) -0.25 7.28 -17.21 1 7 0 80 327.388 5 ↓
Lo Low (pH 4.5-6) -0.25 7.72 -52.38 2 7 1 81 328.396 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[5,1-b]pyrimidin-4-yl)-N-(3-pyridylmethyl)butanamide (2S)-2-(2-methyl-5-oxo-6,7-dihyd…

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) -0.25 7.05 -16.86 1 7 0 80 327.388 5 ↓
Lo Low (pH 4.5-6) -0.25 7.49 -51.06 2 7 1 81 328.396 5 ↓

Parameters Provided:

ring.id = 87312
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 = 87312 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=87312&filter.purchasability=annotated

Embed Link to Results