UCSF
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Analogs

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Popular Name: 3-[[cyclopropylmethyl(ethyl)amino]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole-2-thione 3-[[cyclopropylmethyl(ethyl)amin…

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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) 2.58 7.42 -39.59 1 6 1 54 350.464 8 ↓
Hi High (pH 8-9.5) 2.58 5.07 -9.51 0 6 0 53 349.456 8 ↓

Analogs

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Popular Name: 3-[[cyclopropylmethyl(ethyl)amino]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione 3-[[cyclopropylmethyl(ethyl)amin…

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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) 2.94 7.94 -34.38 1 5 1 45 320.438 7 ↓
Hi High (pH 8-9.5) 2.94 5.59 -9.77 0 5 0 43 319.43 7 ↓

Analogs

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Popular Name: 3-[[cyclopropylmethyl(ethyl)amino]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione 3-[[cyclopropylmethyl(ethyl)amin…

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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) 2.56 7.36 -41.37 1 7 1 63 380.49 9 ↓
Hi High (pH 8-9.5) 2.56 5.01 -9.28 0 7 0 62 379.482 9 ↓

Parameters Provided:

ring.id = 461297
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 = 461297 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=461297&filter.purchasability=annotated

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