UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-[(1S)-1-cyclopropylethyl]-5-methyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-[(1S)-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) 0.46 3.26 -48.38 3 4 1 60 210.301 4 ↓
Hi High (pH 8-9.5) 0.46 2.92 -9.12 2 4 0 59 209.293 4 ↓
Hi High (pH 8-9.5) 0.46 2.86 -7.67 2 4 0 59 209.293 4 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-[(1R)-1-cyclopropylethyl]-5-methyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-[(1R)-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) 0.46 3.37 -48.25 3 4 1 60 210.301 4 ↓
Hi High (pH 8-9.5) 0.46 3.03 -8.97 2 4 0 59 209.293 4 ↓
Hi High (pH 8-9.5) 0.46 2.98 -7.63 2 4 0 59 209.293 4 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-2-[(1S)-1-cyclopropylethyl]-5-methyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-[(1S)-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) 0.73 4.03 -46.83 3 4 1 60 224.328 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-2-[(1R)-1-cyclopropylethyl]-5-methyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-[(1R)-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) 0.73 4.15 -46.76 3 4 1 60 224.328 5 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-[(1S)-1-cyclopropylethyl]-5-ethyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-[(1S)-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) 0.96 4.14 -48.67 3 4 1 60 224.328 5 ↓
Hi High (pH 8-9.5) 0.96 3.75 -8.79 2 4 0 59 223.32 5 ↓
Hi High (pH 8-9.5) 0.96 3.75 -7.28 2 4 0 59 223.32 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-2-[(1R)-1-cyclopropylethyl]-5-ethyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-[(1R)-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) 0.96 4.16 -48.5 3 4 1 60 224.328 5 ↓
Hi High (pH 8-9.5) 0.96 3.86 -8.65 2 4 0 59 223.32 5 ↓
Hi High (pH 8-9.5) 0.96 3.76 -7.36 2 4 0 59 223.32 5 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-tert-butyl-2-[(1S)-1-cyclopropylethyl]-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-tert-but…

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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) 1.78 5.01 -47.61 3 4 1 60 252.382 5 ↓
Hi High (pH 8-9.5) 1.78 4.62 -6.3 2 4 0 59 251.374 5 ↓
Hi High (pH 8-9.5) 1.78 4.65 -7.57 2 4 0 59 251.374 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-tert-butyl-2-[(1R)-1-cyclopropylethyl]-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-tert-but…

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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) 1.78 5.12 -47.85 3 4 1 60 252.382 5 ↓
Hi High (pH 8-9.5) 1.78 4.73 -6.23 2 4 0 59 251.374 5 ↓
Hi High (pH 8-9.5) 1.78 4.74 -7.56 2 4 0 59 251.374 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-2-[(1S)-1-cyclopropylethyl]-5-isopropyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-[(1S)-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) 1.20 4.75 -47.76 3 4 1 60 238.355 5 ↓
Hi High (pH 8-9.5) 1.20 4.36 -6.63 2 4 0 59 237.347 5 ↓
Hi High (pH 8-9.5) 1.20 4.35 -7.87 2 4 0 59 237.347 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-2-[(1R)-1-cyclopropylethyl]-5-isopropyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-[(1R)-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) 1.20 4.87 -48.04 3 4 1 60 238.355 5 ↓
Hi High (pH 8-9.5) 1.20 4.47 -6.58 2 4 0 59 237.347 5 ↓
Hi High (pH 8-9.5) 1.20 4.37 -7.92 2 4 0 59 237.347 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-2-[(1S)-1-cyclopropylethyl]-5-propyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-[(1S)-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) 1.52 4.91 -48.46 3 4 1 60 238.355 6 ↓
Hi High (pH 8-9.5) 1.52 4.52 -8.47 2 4 0 59 237.347 6 ↓
Hi High (pH 8-9.5) 1.52 4.52 -7.04 2 4 0 59 237.347 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-2-[(1R)-1-cyclopropylethyl]-5-propyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-[(1R)-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) 1.52 5.02 -48.76 3 4 1 60 238.355 6 ↓
Hi High (pH 8-9.5) 1.52 4.63 -8.36 2 4 0 59 237.347 6 ↓
Hi High (pH 8-9.5) 1.52 4.63 -7.01 2 4 0 59 237.347 6 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-2-[(1S)-1-cyclopropylethyl]-5-ethyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-[(1S)-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) 1.23 4.92 -46.77 3 4 1 60 238.355 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-2-[(1R)-1-cyclopropylethyl]-5-ethyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-[(1R)-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) 1.23 5.03 -46.95 3 4 1 60 238.355 6 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-5-tert-butyl-2-[(1S)-1-cyclopropylethyl]-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-tert-bu…

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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) 2.05 5.81 -45.86 3 4 1 60 266.409 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-5-tert-butyl-2-[(1R)-1-cyclopropylethyl]-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-tert-bu…

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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) 2.05 5.92 -46.08 3 4 1 60 266.409 6 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-2-[(1S)-1-cyclopropylethyl]-5-isopropyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-[(1S)-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) 1.47 5.54 -46.03 3 4 1 60 252.382 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-2-[(1R)-1-cyclopropylethyl]-5-isopropyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-[(1R)-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) 1.47 5.65 -46.16 3 4 1 60 252.382 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-2-[(1S)-1-cyclopropylethyl]-5-propyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-[(1S)-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) 1.79 5.69 -46.64 3 4 1 60 252.382 7 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-2-[(1R)-1-cyclopropylethyl]-5-propyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-[(1R)-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) 1.79 5.8 -46.85 3 4 1 60 252.382 7 ↓

Analogs

20268201
20268201

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Popular Name: 2-[1-[(1S)-1-cyclopropylethyl]-5-oxo-4H-pyrazol-3-yl]acetic 2-[1-[(1S)-1-cyclopropylethyl]-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) 0.42 5.73 -46.95 0 5 -1 73 209.225 4 ↓

Analogs

20268201
20268201

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Popular Name: 2-[1-[(1R)-1-cyclopropylethyl]-5-oxo-4H-pyrazol-3-yl]acetic 2-[1-[(1R)-1-cyclopropylethyl]-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) 0.42 5.73 -46.94 0 5 -1 73 209.225 4 ↓

Parameters Provided:

ring.id = 264647
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 = 264647 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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