UCSF
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Analogs

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Popular Name: (2S)-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pentan-2-amine (2S)-2-(3-pyrimidin-2-yl-1,2,4-o…

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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) 1.48 0.92 -48.57 3 6 1 92 234.283 4 ↓
Hi High (pH 8-9.5) 1.48 0.7 -11.54 2 6 0 91 233.275 4 ↓

Analogs

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Popular Name: (2R)-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pentan-2-amine (2R)-2-(3-pyrimidin-2-yl-1,2,4-o…

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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) 1.48 0.92 -48.52 3 6 1 92 234.283 4 ↓
Hi High (pH 8-9.5) 1.48 0.64 -13.46 2 6 0 91 233.275 4 ↓

Analogs

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Popular Name: 5-[(1S)-1-bromopropyl]-3-pyrimidin-2-yl-1,2,4-oxadiazole 5-[(1S)-1-bromopropyl]-3-pyrimid…

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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) 1.80 2.98 -11.96 0 5 0 65 269.102 3 ↓

Analogs

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Popular Name: 5-[(1R)-1-bromopropyl]-3-pyrimidin-2-yl-1,2,4-oxadiazole 5-[(1R)-1-bromopropyl]-3-pyrimid…

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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) 1.80 2.98 -11.99 0 5 0 65 269.102 3 ↓

Analogs

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Popular Name: 4-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butan-1-amine 4-(3-pyrimidin-2-yl-1,2,4-oxadia…

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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 0.59 -55.8 3 6 1 92 220.256 5 ↓

Parameters Provided:

ring.id = 114228
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 = 114228 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=114228&filter.purchasability=annotated

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