UCSF
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Analogs

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Popular Name: 3-[[4-(6-chloro-2-pyridyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione 3-[[4-(6-chloro-2-pyridyl)pipera…

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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) 2.11 6.19 -14.52 0 5 0 37 327.866 3 ↓
Mid Mid (pH 6-8) 2.11 8.53 -44.59 1 5 1 38 328.874 3 ↓

Analogs

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Popular Name: 3-[[4-(3-chloro-2-pyridyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione 3-[[4-(3-chloro-2-pyridyl)pipera…

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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) 1.72 6.26 -12.83 0 5 0 37 327.866 3 ↓
Mid Mid (pH 6-8) 1.72 8.6 -39.05 1 5 1 38 328.874 3 ↓

Analogs

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Popular Name: 3-[[4-(5-bromo-2-pyridyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione 3-[[4-(5-bromo-2-pyridyl)piperaz…

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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) 2.07 6.37 -12.71 0 5 0 37 372.317 3 ↓
Mid Mid (pH 6-8) 2.07 8.7 -44.32 1 5 1 38 373.325 3 ↓

Parameters Provided:

ring.id = 123474
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 = 123474 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=123474&filter.purchasability=annotated

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