UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

21505267
21505267
21505269
21505269
7007061
7007061

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

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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) 0.25 5.31 -70.82 1 7 0 87 313.379 3 ↓
Mid Mid (pH 6-8) 0.25 3.18 -51.64 0 7 -1 86 312.371 3 ↓

Analogs

20015070
20015070
20015073
20015073

Draw Identity 99% 90% 80% 70%

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

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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) 0.19 3.68 -68.8 2 7 0 98 299.352 3 ↓
Mid Mid (pH 6-8) 0.19 1.55 -50.53 1 7 -1 97 298.344 3 ↓

Parameters Provided:

ring.id = 582033
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 = 582033 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=582033&filter.purchasability=annotated

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