UCSF
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Analogs

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Popular Name: 1-azetidin-3-yl-2-methyl-1H-imidazole 1-azetidin-3-yl-2-methyl-1H-imid…

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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) -0.28 2.83 -50.68 2 3 1 34 138.194 1 ↓
Hi High (pH 8-9.5) -0.28 1.15 -6.12 1 3 0 30 137.186 1 ↓
Hi High (pH 8-9.5) -0.28 1.62 -27.65 2 3 1 31 138.194 1 ↓

Analogs

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Popular Name: 1-(azetidin-3-yl)-2-isopropyl-imidazole 1-(azetidin-3-yl)-2-isopropyl-im…

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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) 0.77 3.87 -50.8 2 3 1 34 166.248 2 ↓
Hi High (pH 8-9.5) 0.77 2.19 -5.59 1 3 0 30 165.24 2 ↓
Mid Mid (pH 6-8) 0.77 4.48 -95.7 3 3 2 36 167.256 2 ↓

Analogs

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Popular Name: 1-(azetidin-3-yl)-2-ethyl-imidazole 1-(azetidin-3-yl)-2-ethyl-imidazole

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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) 0.29 3.44 -50.98 2 3 1 34 152.221 2 ↓
Hi High (pH 8-9.5) 0.29 2.23 -27.12 2 3 1 31 152.221 2 ↓
Hi High (pH 8-9.5) 0.29 1.75 -5.89 1 3 0 30 151.213 2 ↓

Analogs

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Popular Name: 1-(azetidin-3-yl)-4,5-dimethyl-imidazole 1-(azetidin-3-yl)-4,5-dimethyl-i…

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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) 0.07 4.32 -100.21 3 3 2 36 153.229 1 ↓
Hi High (pH 8-9.5) 0.07 2.63 -28.55 2 3 1 31 152.221 1 ↓
Hi High (pH 8-9.5) 0.07 2.17 -6.2 1 3 0 30 151.213 1 ↓

Analogs

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Popular Name: 1-(azetidin-3-yl)-2-propyl-imidazole 1-(azetidin-3-yl)-2-propyl-imida…

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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) 0.79 4.22 -51.1 2 3 1 34 166.248 3 ↓
Hi High (pH 8-9.5) 0.79 3 -27.44 2 3 1 31 166.248 3 ↓
Hi High (pH 8-9.5) 0.79 2.54 -5.65 1 3 0 30 165.24 3 ↓

Parameters Provided:

ring.id = 141797
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 = 141797 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=141797&filter.purchasability=annotated

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