UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37786523
37786523

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Popular Name: N-[(1-methylpyrazol-4-yl)methyl]-3-(1-piperidyl)propan-1-amine N-[(1-methylpyrazol-4-yl)methyl]…

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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) 1.08 5.65 -38.03 2 4 1 34 237.371 6 ↓
Hi High (pH 8-9.5) 1.08 4.78 -43.78 2 4 1 38 237.371 6 ↓
Mid Mid (pH 6-8) 1.08 7.07 -110 3 4 2 39 238.379 6 ↓

Analogs

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Popular Name: 3-(1-piperidyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine 3-(1-piperidyl)-N-[(1,3,5-trimet…

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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) 1.53 6.65 -39 2 4 1 34 265.425 6 ↓
Hi High (pH 8-9.5) 1.53 5.69 -44.2 2 4 1 38 265.425 6 ↓
Mid Mid (pH 6-8) 1.53 8.08 -112.41 3 4 2 39 266.433 6 ↓

Analogs

37786503
37786503

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Popular Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(2S)-2-methyl-1-piperidyl]propan-1-amine N-[(3,5-dimethyl-1H-pyrazol-4-yl…

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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 7.18 -109.12 4 4 2 50 266.433 6 ↓
Hi High (pH 8-9.5) 1.79 5.07 -44.05 3 4 1 49 265.425 6 ↓
Mid Mid (pH 6-8) 1.79 5.82 -35.76 3 4 1 45 265.425 6 ↓

Analogs

37786503
37786503

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Popular Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(2R)-2-methyl-1-piperidyl]propan-1-amine N-[(3,5-dimethyl-1H-pyrazol-4-yl…

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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 7.18 -109.25 4 4 2 50 266.433 6 ↓
Hi High (pH 8-9.5) 1.79 5.07 -44 3 4 1 49 265.425 6 ↓
Mid Mid (pH 6-8) 1.79 5.82 -35.94 3 4 1 45 265.425 6 ↓

Analogs

37786503
37786503

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1-piperidyl)propan-1-amine N-[(3,5-dimethyl-1H-pyrazol-4-yl…

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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) 1.46 6.7 -110.08 4 4 2 50 252.406 6 ↓
Hi High (pH 8-9.5) 1.46 4.48 -44 3 4 1 49 251.398 6 ↓
Mid Mid (pH 6-8) 1.46 5.33 -37.51 3 4 1 45 251.398 6 ↓

Analogs

37786503
37786503

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Popular Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-methyl-1-piperidyl)propan-1-amine N-[(3,5-dimethyl-1H-pyrazol-4-yl…

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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) 1.70 7.32 -111.69 4 4 2 50 266.433 6 ↓
Mid Mid (pH 6-8) 1.70 5.95 -38.39 3 4 1 45 265.425 6 ↓

Analogs

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Popular Name: N-[(1-tert-butylpyrazol-4-yl)methyl]-3-[(2R)-2-methyl-1-piperidyl]propan-1-amine N-[(1-tert-butylpyrazol-4-yl)met…

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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) 2.60 9.5 -106.93 3 4 2 39 294.487 7 ↓
Hi High (pH 8-9.5) 2.60 7.39 -42.8 2 4 1 38 293.479 7 ↓
Mid Mid (pH 6-8) 2.60 8.14 -34.03 2 4 1 34 293.479 7 ↓

Analogs

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Popular Name: N-[(1-tert-butylpyrazol-4-yl)methyl]-3-[(2S)-2-methyl-1-piperidyl]propan-1-amine N-[(1-tert-butylpyrazol-4-yl)met…

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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) 2.60 9.5 -106.78 3 4 2 39 294.487 7 ↓
Hi High (pH 8-9.5) 2.60 7.39 -42.79 2 4 1 38 293.479 7 ↓
Mid Mid (pH 6-8) 2.60 8.14 -34.1 2 4 1 34 293.479 7 ↓

Analogs

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Popular Name: N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]-3-[(2R)-2-methyl-1-piperidyl]propan-1-amine N-[(3-isopropyl-1-methyl-pyrazol…

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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) 2.69 9.32 -110.95 3 4 2 39 294.487 7 ↓
Hi High (pH 8-9.5) 2.69 7.21 -44.95 2 4 1 38 293.479 7 ↓
Mid Mid (pH 6-8) 2.69 7.95 -35.73 2 4 1 34 293.479 7 ↓

Analogs

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Popular Name: N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]-3-[(2S)-2-methyl-1-piperidyl]propan-1-amine N-[(3-isopropyl-1-methyl-pyrazol…

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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) 2.69 9.32 -110.88 3 4 2 39 294.487 7 ↓
Hi High (pH 8-9.5) 2.69 7.21 -44.95 2 4 1 38 293.479 7 ↓
Mid Mid (pH 6-8) 2.69 7.95 -35.86 2 4 1 34 293.479 7 ↓

Analogs

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Popular Name: N-[(1-tert-butylpyrazol-4-yl)methyl]-3-(1-piperidyl)propan-1-amine N-[(1-tert-butylpyrazol-4-yl)met…

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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) 2.27 9.01 -107.78 3 4 2 39 280.46 7 ↓
Hi High (pH 8-9.5) 2.27 6.79 -42.84 2 4 1 38 279.452 7 ↓
Mid Mid (pH 6-8) 2.27 7.66 -36.3 2 4 1 34 279.452 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]-3-(1-piperidyl)propan-1-amine N-[(3-isopropyl-1-methyl-pyrazol…

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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) 2.36 8.84 -111.83 3 4 2 39 280.46 7 ↓
Hi High (pH 8-9.5) 2.36 6.61 -44.91 2 4 1 38 279.452 7 ↓
Mid Mid (pH 6-8) 2.36 7.47 -37.44 2 4 1 34 279.452 7 ↓

Analogs

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Popular Name: N-[(1-tert-butylpyrazol-4-yl)methyl]-3-(4-methyl-1-piperidyl)propan-1-amine N-[(1-tert-butylpyrazol-4-yl)met…

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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) 2.51 9.63 -109.33 3 4 2 39 294.487 7 ↓
Mid Mid (pH 6-8) 2.51 8.27 -36.59 2 4 1 34 293.479 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]-3-(4-methyl-1-piperidyl)propan-1-amine N-[(3-isopropyl-1-methyl-pyrazol…

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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) 2.60 9.45 -113.41 3 4 2 39 294.487 7 ↓
Mid Mid (pH 6-8) 2.60 8.08 -38.22 2 4 1 34 293.479 7 ↓

Parameters Provided:

ring.id = 25572
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 = 25572 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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