UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-cyclopropyl-5-[(1S)-1-(3-pyrazol-1-ylazetidin-1-yl)ethyl]-1,2,4-oxadiazole 3-cyclopropyl-5-[(1S)-1-(3-pyraz…

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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) 0.67 5.12 -50.1 1 6 1 61 260.321 4 ↓
Hi High (pH 8-9.5) 0.67 2.12 -13.16 0 6 0 60 259.313 4 ↓

Analogs

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Popular Name: 3-cyclopropyl-5-[(1R)-1-(3-pyrazol-1-ylazetidin-1-yl)ethyl]-1,2,4-oxadiazole 3-cyclopropyl-5-[(1R)-1-(3-pyraz…

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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) 0.67 5.12 -45.45 1 6 1 61 260.321 4 ↓
Hi High (pH 8-9.5) 0.67 2.13 -10.03 0 6 0 60 259.313 4 ↓

Analogs

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Popular Name: 3-cyclopropyl-5-[(1S)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethyl]-1,2,4-oxadiazole 3-cyclopropyl-5-[(1S)-1-[3-(3,5-…

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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) 1.11 6.61 -43.42 1 6 1 61 288.375 4 ↓
Hi High (pH 8-9.5) 1.11 3.58 -15.19 0 6 0 60 287.367 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-cyclopropyl-5-[(1R)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethyl]-1,2,4-oxadiazole 3-cyclopropyl-5-[(1R)-1-[3-(3,5-…

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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) 1.11 6.62 -42.56 1 6 1 61 288.375 4 ↓
Hi High (pH 8-9.5) 1.11 3.62 -14.81 0 6 0 60 287.367 4 ↓

Analogs

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Popular Name: 3-cyclopropyl-5-[(1S)-1-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]ethyl]-1,2,4-oxadiazole 3-cyclopropyl-5-[(1S)-1-[3-(4-me…

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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) 1.05 5.81 -48.87 1 6 1 61 274.348 4 ↓
Hi High (pH 8-9.5) 1.05 2.81 -11.79 0 6 0 60 273.34 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-cyclopropyl-5-[(1R)-1-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]ethyl]-1,2,4-oxadiazole 3-cyclopropyl-5-[(1R)-1-[3-(4-me…

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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) 1.05 5.82 -45.51 1 6 1 61 274.348 4 ↓
Hi High (pH 8-9.5) 1.05 2.84 -9.19 0 6 0 60 273.34 4 ↓

Parameters Provided:

ring.id = 376388
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 = 376388 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=376388&filter.purchasability=annotated

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