UCSF
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Analogs

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Popular Name: (2R,3S)-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(4-methylpyrazol-1-yl)butan-2-amine (2R,3S)-N-[(1S)-1-(5-methyl-1,3,…

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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) 0.24 1.64 -42.64 2 6 1 73 264.353 5 ↓
Hi High (pH 8-9.5) 0.24 0.73 -9.8 1 6 0 69 263.345 5 ↓

Analogs

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Popular Name: (2R,3R)-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(4-methylpyrazol-1-yl)butan-2-amine (2R,3R)-N-[(1S)-1-(5-methyl-1,3,…

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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) 0.24 1.11 -47.55 2 6 1 73 264.353 5 ↓
Hi High (pH 8-9.5) 0.24 0.16 -9.44 1 6 0 69 263.345 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(4-methylpyrazol-1-yl)butan-2-amine (2S,3S)-N-[(1S)-1-(5-methyl-1,3,…

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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) 0.24 1.11 -43.06 2 6 1 73 264.353 5 ↓
Hi High (pH 8-9.5) 0.24 0.22 -9.36 1 6 0 69 263.345 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(4-methylpyrazol-1-yl)butan-2-amine (2S,3R)-N-[(1S)-1-(5-methyl-1,3,…

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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) 0.24 1.6 -42.91 2 6 1 73 264.353 5 ↓
Hi High (pH 8-9.5) 0.24 0.56 -11.42 1 6 0 69 263.345 5 ↓

Analogs

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Popular Name: (2R)-N-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-1-(4-methylpyrazol-1-yl)propan-2-amine (2R)-N-[(5-tert-butyl-1,3,4-oxad…

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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) 1.04 2.5 -43.39 2 6 1 73 278.38 6 ↓
Hi High (pH 8-9.5) 1.04 1.13 -11.26 1 6 0 69 277.372 6 ↓

Analogs

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Popular Name: (2S)-N-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-1-(4-methylpyrazol-1-yl)propan-2-amine (2S)-N-[(5-tert-butyl-1,3,4-oxad…

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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) 1.04 2.73 -38.32 2 6 1 73 278.38 6 ↓
Hi High (pH 8-9.5) 1.04 1.53 -10.77 1 6 0 69 277.372 6 ↓

Analogs

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Popular Name: (2S,3R)-N-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-pyrazol-1-yl-butan-2-amine (2S,3R)-N-[(5-isopropyl-1,3,4-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) 0.36 1.8 -48.72 2 6 1 73 264.353 6 ↓
Hi High (pH 8-9.5) 0.36 0.6 -11.32 1 6 0 69 263.345 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-N-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-pyrazol-1-yl-butan-2-amine (2R,3R)-N-[(5-isopropyl-1,3,4-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) 0.36 1.26 -47.75 2 6 1 73 264.353 6 ↓
Hi High (pH 8-9.5) 0.36 0.16 -11.07 1 6 0 69 263.345 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-N-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-pyrazol-1-yl-butan-2-amine (2S,3S)-N-[(5-isopropyl-1,3,4-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) 0.36 1.31 -47.03 2 6 1 73 264.353 6 ↓
Hi High (pH 8-9.5) 0.36 0.28 -9.33 1 6 0 69 263.345 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-N-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-pyrazol-1-yl-butan-2-amine (2R,3S)-N-[(5-isopropyl-1,3,4-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) 0.36 1.79 -47.47 2 6 1 73 264.353 6 ↓
Hi High (pH 8-9.5) 0.36 0.81 -9.35 1 6 0 69 263.345 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-pyrazol-1-yl-butan-2-amine (2S,3R)-N-[(5-methyl-1,3,4-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) -0.70 0.44 -49.39 2 6 1 73 236.299 5 ↓
Hi High (pH 8-9.5) -0.70 -0.53 -10.4 1 6 0 69 235.291 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-pyrazol-1-yl-butan-2-amine (2R,3R)-N-[(5-methyl-1,3,4-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) -0.70 -0.08 -48.37 2 6 1 73 236.299 5 ↓
Hi High (pH 8-9.5) -0.70 -1.18 -10.37 1 6 0 69 235.291 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-pyrazol-1-yl-butan-2-amine (2S,3S)-N-[(5-methyl-1,3,4-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) -0.70 -0.04 -47.64 2 6 1 73 236.299 5 ↓
Hi High (pH 8-9.5) -0.70 -1.12 -10.08 1 6 0 69 235.291 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-pyrazol-1-yl-butan-2-amine (2R,3S)-N-[(5-methyl-1,3,4-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) -0.70 0.43 -48.07 2 6 1 73 236.299 5 ↓
Hi High (pH 8-9.5) -0.70 -0.76 -10.33 1 6 0 69 235.291 5 ↓

Parameters Provided:

ring.id = 341261
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 = 341261 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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