UCSF
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Analogs

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Popular Name: 5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-methyl-thiazol-2-amine 5-[(5-ethyl-1,2,4-oxadiazol-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) 1.67 2.62 -9.63 2 5 0 78 256.356 4 ↓
Lo Low (pH 4.5-6) 1.67 3.04 -32.71 3 5 1 79 257.364 4 ↓

Analogs

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Popular Name: 5-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-methyl-thiazol-2-amine 5-[(5-isopropyl-1,2,4-oxadiazol-…

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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) 2.15 3.23 -9.12 2 5 0 78 270.383 4 ↓
Lo Low (pH 4.5-6) 2.15 3.64 -32.34 3 5 1 79 271.391 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-5-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]thiazol-2-amine 4-methyl-5-[(5-propyl-1,2,4-oxad…

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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) 2.17 3.39 -9.13 2 5 0 78 270.383 5 ↓
Lo Low (pH 4.5-6) 2.17 3.8 -32.44 3 5 1 79 271.391 5 ↓

Parameters Provided:

ring.id = 552304
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 = 552304 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=552304&filter.purchasability=annotated

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