UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4503255
4503255
4503257
4503257
4503258
4503258

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Popular Name: 2-(ethylsulfanyl)ethyl 3a,8b-dihydroxy-2-methyl-4-oxo-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-3-carboxylate 2-(ethylsulfanyl)ethyl 3a,8b-dih…

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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) 1.39 -8.31 -9.81 2 6 0 96 349.408 6 ↓

Analogs

4108375
4108375
4108380
4108380
4108382
4108382

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethoxyethyl 3a,8b-dihydroxy-2-methyl-4-oxo-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-3-carboxylate 2-ethoxyethyl 3a,8b-dihydroxy-2-…

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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) 0.66 -8.51 -10.91 2 7 0 105 333.34 6 ↓

Analogs

4099741
4099741
4099745
4099745
4099749
4099749

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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) 1.37 -8.06 -10.08 2 6 0 96 303.314 4 ↓

Parameters Provided:

ring.id = 231548
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 = 231548 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=231548&filter.purchasability=annotated

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