UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20894249
20894249

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Popular Name: [2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-oxo-ethyl] [2-[[(3R)-1,1-dioxothiolan-3-yl]…

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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) 2.43 7.77 -21.69 0 7 0 90 397.493 8 ↓

Analogs

20894246
20894246

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-oxo-ethyl] [2-[[(3S)-1,1-dioxothiolan-3-yl]…

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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) 2.43 7.77 -21.66 0 7 0 90 397.493 8 ↓

Analogs

5615336
5615336
6459960
6459960

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Popular Name: 2-(4-chlorophenoxy)acetic-acid-[2-[[(3R)-1,1-diketothiolan-3-yl]-methyl-amino]-2-keto-ethyl]-ester 2-(4-chlorophenoxy)acetic-acid-[…

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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) 1.41 -2.47 -21.92 0 7 0 89 375.83 7 ↓

Parameters Provided:

ring.id = 78919
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 = 78919 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=78919&filter.purchasability=annotated

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