UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

15021467
15021467
873793
873793

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Popular Name: 4-(1,3-benzodioxol-5-yl)-1H-imidazol-2-amine 4-(1,3-benzodioxol-5-yl)-1H-imid…

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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) 1.29 4.39 -36.7 4 5 1 74 204.209 1 ↓
Hi High (pH 8-9.5) 1.29 3.89 -9.49 3 5 0 73 203.201 1 ↓

Analogs

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Popular Name: (1S)-1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]propan-1-amine (1S)-1-[5-(1,3-benzodioxol-5-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) -0.04 3.06 -55.88 4 5 1 75 246.29 3 ↓
Hi High (pH 8-9.5) -0.04 2.77 -11.56 3 5 0 73 245.282 3 ↓
Lo Low (pH 4.5-6) -0.04 3.44 -123.43 5 5 2 76 247.298 3 ↓

Analogs

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Popular Name: (1R)-1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]propan-1-amine (1R)-1-[5-(1,3-benzodioxol-5-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) -0.04 2.78 -48.8 4 5 1 75 246.29 3 ↓
Hi High (pH 8-9.5) -0.04 2.47 -11.35 3 5 0 73 245.282 3 ↓
Lo Low (pH 4.5-6) -0.04 3.42 -122.97 5 5 2 76 247.298 3 ↓

Analogs

341923
341923
852269
852269

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Popular Name: 3-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]propan-1-amine 3-[5-(1,3-benzodioxol-5-yl)-1H-i…

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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) 0.85 3.42 -106.7 5 5 2 76 247.298 4 ↓
Mid Mid (pH 6-8) 0.85 2.99 -51.42 4 5 1 75 246.29 4 ↓

Analogs

341923
341923
852269
852269

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Popular Name: 5-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]pentan-1-amine 5-[5-(1,3-benzodioxol-5-yl)-1H-i…

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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) 1.63 4.99 -94.38 5 5 2 76 275.352 6 ↓
Mid Mid (pH 6-8) 1.63 4.56 -50.58 4 5 1 75 274.344 6 ↓

Analogs

32628203
32628203
32628206
32628206

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Popular Name: (1S,2R)-1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2-methyl-butan-1-amine (1S,2R)-1-[5-(1,3-benzodioxol-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) 0.71 4.04 -56.99 4 5 1 75 274.344 4 ↓
Hi High (pH 8-9.5) 0.71 3.75 -11.35 3 5 0 73 273.336 4 ↓
Mid Mid (pH 6-8) 0.71 4.62 -125.38 5 5 2 76 275.352 4 ↓

Analogs

32628203
32628203
32628206
32628206

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Popular Name: (1S,2S)-1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2-methyl-butan-1-amine (1S,2S)-1-[5-(1,3-benzodioxol-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) 0.71 4.75 -57.27 4 5 1 75 274.344 4 ↓
Hi High (pH 8-9.5) 0.71 4.49 -10.74 3 5 0 73 273.336 4 ↓
Mid Mid (pH 6-8) 0.71 4.5 -126.3 5 5 2 76 275.352 4 ↓

Analogs

32628203
32628203
32628206
32628206

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Popular Name: (1R,2R)-1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2-methyl-butan-1-amine (1R,2R)-1-[5-(1,3-benzodioxol-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) 0.71 3.67 -50.24 4 5 1 75 274.344 4 ↓
Hi High (pH 8-9.5) 0.71 3.38 -11.06 3 5 0 73 273.336 4 ↓
Mid Mid (pH 6-8) 0.71 4.51 -126.06 5 5 2 76 275.352 4 ↓

Analogs

32628203
32628203
32628206
32628206

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2-methyl-butan-1-amine (1R,2S)-1-[5-(1,3-benzodioxol-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) 0.71 4.55 -49.84 4 5 1 75 274.344 4 ↓
Hi High (pH 8-9.5) 0.71 4.24 -10.48 3 5 0 73 273.336 4 ↓
Mid Mid (pH 6-8) 0.71 4.64 -125.34 5 5 2 76 275.352 4 ↓

Analogs

341923
341923
852269
852269

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Popular Name: 6-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]hexan-1-amine 6-[5-(1,3-benzodioxol-5-yl)-1H-i…

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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) 2.13 5.77 -91.04 5 5 2 76 289.379 7 ↓
Mid Mid (pH 6-8) 2.13 5.34 -50.83 4 5 1 75 288.371 7 ↓

Analogs

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Popular Name: 4-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butan-1-amine 4-[5-(1,3-benzodioxol-5-yl)-1H-i…

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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) 1.12 4.21 -99.56 5 5 2 76 261.325 5 ↓
Mid Mid (pH 6-8) 1.12 3.78 -51.47 4 5 1 75 260.317 5 ↓

Analogs

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Popular Name: (2S)-4-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butan-2-amine (2S)-4-[5-(1,3-benzodioxol-5-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) 1.25 4.15 -112.17 5 5 2 76 261.325 4 ↓
Mid Mid (pH 6-8) 1.25 3.71 -55.26 4 5 1 75 260.317 4 ↓

Analogs

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Popular Name: (2R)-4-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butan-2-amine (2R)-4-[5-(1,3-benzodioxol-5-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) 1.25 4.15 -111.78 5 5 2 76 261.325 4 ↓
Mid Mid (pH 6-8) 1.25 3.72 -51.31 4 5 1 75 260.317 4 ↓

Parameters Provided:

ring.id = 28796
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 = 28796 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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