UCSF
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Analogs

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Popular Name: 3-[(4-benzylpiperazin-1-yl)methyl]-5-(dimethylamino)-1,3,4-thiadiazole-2-thione 3-[(4-benzylpiperazin-1-yl)methy…

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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) 1.92 6.94 -9.46 0 5 0 28 349.529 5 ↓
Mid Mid (pH 6-8) 1.92 9.2 -40.29 1 5 1 29 350.537 5 ↓

Analogs

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Popular Name: 3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-(dimethylamino)-1,3,4-thiadiazole-2-thione 3-[[4-[(3-chlorophenyl)methyl]pi…

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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 7.46 -9.29 0 5 0 28 383.974 5 ↓
Mid Mid (pH 6-8) 2.58 9.7 -43.27 1 5 1 29 384.982 5 ↓

Analogs

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Popular Name: 5-(dimethylamino)-3-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione 5-(dimethylamino)-3-[[4-[(2-meth…

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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) 1.93 6.46 -10.83 0 6 0 37 379.555 6 ↓
Mid Mid (pH 6-8) 1.93 8.77 -36.8 1 6 1 38 380.563 6 ↓

Parameters Provided:

ring.id = 123318
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 = 123318 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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