UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3936936
3936936

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydrothiazolo[4,3-c]pyrazin-7-yl]methyl]-N-[3-(4-ethylpiperazin-1- 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tet…

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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) 0.40 7.05 -52.57 2 8 1 77 460.624 8 ↓
Hi High (pH 8-9.5) 0.40 4.74 -20.02 1 8 0 76 459.616 8 ↓
Mid Mid (pH 6-8) 0.40 7.05 -56.95 2 8 1 77 460.624 8 ↓

Analogs

3936936
3936936

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aR)-5,8-dioxo-1,3,6,8a-tetrahydrothiazolo[4,3-c]pyrazin-7-yl]methyl]-N-[3-(4-ethylpiperazin-1- 4-[[(8aR)-5,8-dioxo-1,3,6,8a-tet…

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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) 0.40 7.09 -48.58 2 8 1 77 460.624 8 ↓
Hi High (pH 8-9.5) 0.40 4.78 -16.19 1 8 0 76 459.616 8 ↓
Mid Mid (pH 6-8) 0.40 7.09 -53.3 2 8 1 77 460.624 8 ↓

Analogs

3936936
3936936

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tetrahydrothiazolo[4,3-c]pyrazin-7-yl]methyl]-N-[3-(4-propylpiperazin-1 4-[[(8aS)-5,8-dioxo-1,3,6,8a-tet…

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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) 0.90 7.8 -53.36 2 8 1 77 474.651 9 ↓
Hi High (pH 8-9.5) 0.90 5.49 -19.88 1 8 0 76 473.643 9 ↓
Mid Mid (pH 6-8) 0.90 7.8 -57.18 2 8 1 77 474.651 9 ↓

Analogs

3936936
3936936

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aR)-5,8-dioxo-1,3,6,8a-tetrahydrothiazolo[4,3-c]pyrazin-7-yl]methyl]-N-[3-(4-propylpiperazin-1 4-[[(8aR)-5,8-dioxo-1,3,6,8a-tet…

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 7.84 -49.41 2 8 1 77 474.651 9 ↓
Hi High (pH 8-9.5) 0.90 5.53 -16.05 1 8 0 76 473.643 9 ↓
Mid Mid (pH 6-8) 0.90 7.84 -53.55 2 8 1 77 474.651 9 ↓

Parameters Provided:

ring.id = 85488
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 = 85488 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=85488&filter.purchasability=annotated

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