UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[3-(1-piperidyl)prop 4-[[(8aS)-1,4-dioxo-6,7,8,8a-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) 1.07 9.1 -51.53 2 7 1 74 413.542 7 ↓

Analogs

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Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[3-(1-piperidyl)prop 4-[[(8aR)-1,4-dioxo-6,7,8,8a-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) 1.07 9.12 -51.4 2 7 1 74 413.542 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[3-[(2R)-2-ethyl-1-p 4-[[(8aR)-1,4-dioxo-6,7,8,8a-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) 1.93 10.33 -49.23 2 7 1 74 441.596 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[3-[(2S)-2-ethyl-1-p 4-[[(8aR)-1,4-dioxo-6,7,8,8a-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) 1.93 10.21 -50.51 2 7 1 74 441.596 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[3-[(2R)-2-methyl-1- 4-[[(8aR)-1,4-dioxo-6,7,8,8a-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) 1.40 9.62 -49.71 2 7 1 74 427.569 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[3-[(2S)-2-methyl-1- 4-[[(8aR)-1,4-dioxo-6,7,8,8a-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) 1.40 9.59 -49.7 2 7 1 74 427.569 7 ↓

Parameters Provided:

ring.id = 83664
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 = 83664 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=83664&filter.purchasability=annotated

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