UCSF
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Analogs

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Popular Name: 5-(azetidin-3-ylsulfanyl)-1H-1,2,4-triazole 5-(azetidin-3-ylsulfanyl)-1H-1,2…

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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) -0.06 2.14 -44 3 4 1 58 157.222 2 ↓
Hi High (pH 8-9.5) -0.06 0.44 -8.73 2 4 0 54 156.214 2 ↓

Analogs

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Popular Name: 3-(azetidin-3-ylsulfanyl)-1H-1,2,4-triazol-5-amine 3-(azetidin-3-ylsulfanyl)-1H-1,2…

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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) -0.25 1.67 -43.72 5 5 1 84 172.237 2 ↓
Hi High (pH 8-9.5) -0.25 -0.13 -8.03 4 5 0 80 171.229 2 ↓

Analogs

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Popular Name: 3-(azetidin-3-ylsulfanyl)-5-methyl-4H-1,2,4-triazole 3-(azetidin-3-ylsulfanyl)-5-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) 0.03 1.99 -43.68 3 4 1 58 171.249 2 ↓
Hi High (pH 8-9.5) 0.03 0.3 -8.26 2 4 0 54 170.241 2 ↓

Parameters Provided:

ring.id = 371166
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 = 371166 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=371166&filter.purchasability=annotated

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