UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35651679
35651679
35651680
35651680

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Popular Name: 2-[4-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]pyrazol-1-yl]acetic 2-[4-[[(8aR)-3,4,6,7,8,8a-hexahy…

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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) -0.84 4.08 -65 1 8 0 100 314.367 4 ↓
Mid Mid (pH 6-8) -0.84 1.96 -49.67 0 8 -1 99 313.359 4 ↓

Analogs

40503728
40503728
48742508
48742508
48905346
48905346
48905348
48905348
49336299
49336299

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Popular Name: (8aR)-2-(1H-pyrazol-4-ylsulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (8aR)-2-(1H-pyrazol-4-ylsulfonyl…

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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) -0.16 1.8 -44.63 2 6 1 70 257.339 2 ↓
Mid Mid (pH 6-8) -0.16 -0.33 -10.27 1 6 0 69 256.331 2 ↓

Analogs

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Popular Name: (8aR)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (8aR)-2-[(3,5-dimethyl-1H-pyrazo…

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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) 0.28 3.23 -44.38 2 6 1 70 285.393 2 ↓
Mid Mid (pH 6-8) 0.28 1.12 -9.41 1 6 0 69 284.385 2 ↓

Analogs

20182685
20182685
20256133
20256133

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Popular Name: (8aR)-2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (8aR)-2-[(5-methyl-1H-pyrazol-4-…

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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) 0.06 2.17 -47.86 2 6 1 70 271.366 2 ↓
Mid Mid (pH 6-8) 0.06 -0.05 -10.02 1 6 0 69 270.358 2 ↓

Parameters Provided:

ring.id = 582035
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 = 582035 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=582035&filter.purchasability=annotated

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