UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20598190
20598190
20598191
20598191
12445129
12445129

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Popular Name: [(E)-[(1R,4S,5S)-4-[5-thioxo-4-(2,4,6-trimethylphenyl)tetrazol-1-yl]-7,8-dioxabicyclo[3.2.1]octan-2- [(E)-[(1R,4S,5S)-4-[5-thioxo-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) 1.70 7.64 -17.57 3 9 0 105 419.536 4 ↓

Analogs

8892202
8892202
12445752
12445752

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Popular Name: [(E)-[(1R,4S,5S)-4-[4-(3,5-dimethylphenyl)-5-thioxo-tetrazol-1-yl]-7,8-dioxabicyclo[3.2.1]octan-2-yl [(E)-[(1R,4S,5S)-4-[4-(3,5-dimet…

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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) 1.32 6.78 -17.18 3 9 0 105 405.509 4 ↓

Analogs

20598128
20598128
12445754
12445754

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(E)-[(1R,4R,5S)-4-[4-(3,5-dimethylphenyl)-5-thioxo-tetrazol-1-yl]-7,8-dioxabicyclo[3.2.1]octan-2- N-[(E)-[(1R,4R,5S)-4-[4-(3,5-dim…

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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) 0.68 10.49 -28.77 1 14 0 159 513.54 6 ↓
Lo Low (pH 4.5-6) 0.68 10.92 -50.58 2 14 1 160 514.548 6 ↓

Parameters Provided:

ring.id = 194753
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 = 194753 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=194753&filter.purchasability=annotated

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