UCSF
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Analogs

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Popular Name: 1-(azetidin-3-yl)-1H-1,2,4-triazole dihydrochloride 1-(azetidin-3-yl)-1H-1,2,4-triaz…

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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) -0.91 2.66 -49.7 2 4 1 47 125.155 1 ↓
Hi High (pH 8-9.5) -0.91 1.14 -7.29 1 4 0 43 124.147 1 ↓

Analogs

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

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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) -0.73 2.82 -46.3 2 4 1 47 153.209 1 ↓
Hi High (pH 8-9.5) -0.73 1.13 -7.22 1 4 0 43 152.201 1 ↓

Analogs

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Popular Name: 1-(azetidin-3-yl)-3-nitro-1,2,4-triazole 1-(azetidin-3-yl)-3-nitro-1,2,4-…

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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) -0.63 5.12 -63.44 2 7 1 93 170.152 2 ↓
Hi High (pH 8-9.5) -0.63 3.43 -11.21 1 7 0 89 169.144 2 ↓

Parameters Provided:

ring.id = 371044
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 = 371044 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=371044&filter.purchasability=annotated

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