UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[4-[[(5-isopropyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]-1-piperidyl]ethanol 2-[4-[[(5-isopropyl-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) 0.80 2.58 -97.96 4 6 2 80 284.404 7 ↓
Hi High (pH 8-9.5) 0.80 1.21 -36.68 3 6 1 76 283.396 7 ↓

Analogs

44514328
44514328

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Popular Name: (2R)-1-[4-[[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]-1-piperidyl]propan-2-ol (2R)-1-[4-[[methyl-[(5-methyl-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) 0.36 3.77 -97.46 3 6 2 68 284.404 6 ↓
Hi High (pH 8-9.5) 0.36 1.72 -37.56 2 6 1 67 283.396 6 ↓

Analogs

44514328
44514328

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Popular Name: (2S)-1-[4-[[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]-1-piperidyl]propan-2-ol (2S)-1-[4-[[methyl-[(5-methyl-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) 0.36 3.73 -97.89 3 6 2 68 284.404 6 ↓
Hi High (pH 8-9.5) 0.36 1.69 -37.74 2 6 1 67 283.396 6 ↓

Analogs

44513448
44513448

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Popular Name: (2R)-1-[4-[[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl-methyl-amino]methyl]-1-piperidyl]propan-2-ol (2R)-1-[4-[[(5-isobutyl-1,2,4-ox…

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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) 1.68 5.81 -97.53 3 6 2 68 326.485 8 ↓
Hi High (pH 8-9.5) 1.68 4.13 -38.07 2 6 1 67 325.477 8 ↓

Analogs

44513448
44513448

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[4-[[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl-methyl-amino]methyl]-1-piperidyl]propan-2-ol (2S)-1-[4-[[(5-isobutyl-1,2,4-ox…

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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) 1.68 5.79 -97.25 3 6 2 68 326.485 8 ↓
Hi High (pH 8-9.5) 1.68 4.01 -38.62 2 6 1 67 325.477 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[4-[[(5-isopropyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]-1-piperidyl]propan-2-ol (2R)-1-[4-[[(5-isopropyl-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) 1.17 3.37 -100.01 4 6 2 80 298.431 7 ↓
Hi High (pH 8-9.5) 1.17 2.13 -38.12 3 6 1 76 297.423 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[4-[[(5-isopropyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]-1-piperidyl]propan-2-ol (2S)-1-[4-[[(5-isopropyl-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) 1.17 3.32 -100.36 4 6 2 80 298.431 7 ↓
Hi High (pH 8-9.5) 1.17 2.09 -37.51 3 6 1 76 297.423 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[4-[[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl-methyl-amino]methyl]-1-piperidyl]propan-2-ol (2R)-1-[4-[[(5-isopropyl-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) 1.41 5.12 -97.51 3 6 2 68 312.458 7 ↓
Hi High (pH 8-9.5) 1.41 3.22 -38.49 2 6 1 67 311.45 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[4-[[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl-methyl-amino]methyl]-1-piperidyl]propan-2-ol (2S)-1-[4-[[(5-isopropyl-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) 1.41 5.1 -97.27 3 6 2 68 312.458 7 ↓
Hi High (pH 8-9.5) 1.41 3.1 -39.06 2 6 1 67 311.45 7 ↓

Analogs

44514580
44514580

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Popular Name: (2R)-1-[4-[[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl-methyl-amino]methyl]-1-piperidyl]propan-2-ol (2R)-1-[4-[[(5-ethyl-1,2,4-oxadi…

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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) 0.93 4.74 -95.09 3 6 2 68 298.431 7 ↓
Hi High (pH 8-9.5) 0.93 2.67 -37.84 2 6 1 67 297.423 7 ↓

Analogs

44514580
44514580

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[4-[[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl-methyl-amino]methyl]-1-piperidyl]propan-2-ol (2S)-1-[4-[[(5-ethyl-1,2,4-oxadi…

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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) 0.93 4.7 -95.33 3 6 2 68 298.431 7 ↓
Hi High (pH 8-9.5) 0.93 2.57 -37.25 2 6 1 67 297.423 7 ↓

Analogs

44514580
44514580

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl-methyl-amino]methyl]-1-piperidyl]ethanol 2-[4-[[(5-ethyl-1,2,4-oxadiazol-…

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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) 0.56 3.94 -94.49 3 6 2 68 284.404 7 ↓
Hi High (pH 8-9.5) 0.56 1.82 -35.55 2 6 1 67 283.396 7 ↓

Parameters Provided:

ring.id = 385808
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 = 385808 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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