UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 7-(2-chloropyrimidin-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine 7-(2-chloropyrimidin-4-yl)-6,8-d…

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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 7.15 -40.65 1 5 1 48 236.686 1 ↓
Mid Mid (pH 6-8) 0.79 6.63 -10.33 0 5 0 47 235.678 1 ↓

Analogs

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Popular Name: 7-(2-chloropyrimidin-4-yl)-3-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine 7-(2-chloropyrimidin-4-yl)-3-met…

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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) 0.88 6.86 -36.85 1 5 1 48 250.713 1 ↓
Hi High (pH 8-9.5) 0.88 6.39 -13.68 0 5 0 47 249.705 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(6-chloropyrimidin-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine 7-(6-chloropyrimidin-4-yl)-6,8-d…

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) 0.81 7.8 -38.9 1 5 1 48 236.686 1 ↓
Mid Mid (pH 6-8) 0.81 7.29 -9.17 0 5 0 47 235.678 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(6-chloropyrimidin-4-yl)-3-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine 7-(6-chloropyrimidin-4-yl)-3-met…

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) 0.90 7.51 -35.05 1 5 1 48 250.713 1 ↓

Parameters Provided:

ring.id = 592411
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 = 592411 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=592411&filter.purchasability=annotated

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