UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

38570738
38570738
12888392
12888392
12888399
12888399
8791817
8791817

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Popular Name: (3R,9bS)-2,2-dimethyl-N-[(1S)-3-methyl-1-[[(1S)-1-phenylethyl]carbamoyl]butyl]-5-oxo-3,9b-dihydrothi (3R,9bS)-2,2-dimethyl-N-[(1S)-3-…

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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) 4.13 11.66 -13.97 2 6 0 79 479.646 7 ↓

Analogs

38570735
38570735
8791817
8791817
8791816
8791816

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,9bS)-2,2-dimethyl-N-[(1S)-3-methyl-1-[[(1R)-1-phenylethyl]carbamoyl]butyl]-5-oxo-3,9b-dihydrothi (3R,9bS)-2,2-dimethyl-N-[(1S)-3-…

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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) 4.13 11.65 -14.18 2 6 0 79 479.646 7 ↓

Analogs

8876249
8876249
8876250
8876250

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Popular Name: (3R,9bR)-2,2-dimethyl-N-[(1S)-2-methyl-1-[[(1R)-1-phenylethyl]carbamoyl]propyl]-5-oxo-3,9b-dihydroth (3R,9bR)-2,2-dimethyl-N-[(1S)-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) 3.60 11.2 -16.85 2 6 0 79 465.619 6 ↓

Parameters Provided:

ring.id = 591076
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 = 591076 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=591076&filter.purchasability=annotated

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