UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3,5-dimethoxyphenyl)BLAHone (3,5-dimethoxyphenyl)BLAHone

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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) 1.96 7.07 -36.89 2 6 1 67 328.392 3 ↓
Mid Mid (pH 6-8) 1.96 6.66 -13.08 1 6 0 65 327.384 3 ↓

Analogs

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Popular Name: (3,5-dimethoxyphenyl)BLAHone (3,5-dimethoxyphenyl)BLAHone

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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) 1.96 7.07 -36.88 2 6 1 67 328.392 3 ↓
Mid Mid (pH 6-8) 1.96 6.66 -13.11 1 6 0 65 327.384 3 ↓

Analogs

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Popular Name: (1-ethylpyrazol-4-yl)BLAHone (1-ethylpyrazol-4-yl)BLAHone

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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) 0.67 7.15 -39.26 2 6 1 66 286.359 2 ↓
Mid Mid (pH 6-8) 0.67 6.74 -13.83 1 6 0 65 285.351 2 ↓

Analogs

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Popular Name: (1-ethylpyrazol-4-yl)BLAHone (1-ethylpyrazol-4-yl)BLAHone

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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) 0.67 7.15 -39.2 2 6 1 66 286.359 2 ↓
Mid Mid (pH 6-8) 0.67 6.74 -13.83 1 6 0 65 285.351 2 ↓

Analogs

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Popular Name: (3-ethoxy-2-hydroxy-phenyl)BLAHone (3-ethoxy-2-hydroxy-phenyl)BLAHone

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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) 1.84 6.58 -36.38 3 6 1 78 328.392 3 ↓
Mid Mid (pH 6-8) 1.84 6.16 -11.83 2 6 0 76 327.384 3 ↓

Analogs

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Popular Name: (3-ethoxy-2-hydroxy-phenyl)BLAHone (3-ethoxy-2-hydroxy-phenyl)BLAHone

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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) 1.84 6.58 -33.87 3 6 1 78 328.392 3 ↓
Mid Mid (pH 6-8) 1.84 6.17 -13.21 2 6 0 76 327.384 3 ↓

Analogs

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Popular Name: (7-methoxy-1,3-benzodioxol-5-yl)BLAHone (7-methoxy-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) 1.60 6.41 -42.9 2 7 1 76 342.375 2 ↓
Mid Mid (pH 6-8) 1.60 6 -14.08 1 7 0 75 341.367 2 ↓

Analogs

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Popular Name: (7-methoxy-1,3-benzodioxol-5-yl)BLAHone (7-methoxy-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) 1.60 6.41 -42.38 2 7 1 76 342.375 2 ↓
Mid Mid (pH 6-8) 1.60 6 -14.17 1 7 0 75 341.367 2 ↓

Analogs

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Popular Name: (2-methoxypyrimidin-5-yl)BLAHone (2-methoxypyrimidin-5-yl)BLAHone

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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) 0.19 3.09 -43.77 2 7 1 83 300.342 2 ↓
Mid Mid (pH 6-8) 0.19 2.68 -14.4 1 7 0 82 299.334 2 ↓

Analogs

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Popular Name: (2-methoxypyrimidin-5-yl)BLAHone (2-methoxypyrimidin-5-yl)BLAHone

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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) 0.19 3.1 -43.78 2 7 1 83 300.342 2 ↓
Mid Mid (pH 6-8) 0.19 2.69 -14.41 1 7 0 82 299.334 2 ↓

Analogs

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Popular Name: (3-hydroxy-4-methoxy-phenyl)BLAHone (3-hydroxy-4-methoxy-phenyl)BLAHone

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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) 1.26 5.59 -39.38 3 6 1 78 314.365 2 ↓
Mid Mid (pH 6-8) 1.26 5.18 -12.53 2 6 0 76 313.357 2 ↓

Analogs

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Popular Name: (3-hydroxy-4-methoxy-phenyl)BLAHone (3-hydroxy-4-methoxy-phenyl)BLAHone

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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) 1.26 5.59 -38.28 3 6 1 78 314.365 2 ↓
Mid Mid (pH 6-8) 1.26 5.18 -12.84 2 6 0 76 313.357 2 ↓

Analogs

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Popular Name: [(E)-1-methyl-2-phenyl-vinyl]BLAHone [(E)-1-methyl-2-phenyl-vinyl]BLA…

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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) 3.22 10.13 -35.52 2 4 1 48 308.405 2 ↓
Hi High (pH 8-9.5) 3.22 9.72 -9.56 1 4 0 47 307.397 2 ↓

Analogs

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Popular Name: [(E)-1-methyl-2-phenyl-vinyl]BLAHone [(E)-1-methyl-2-phenyl-vinyl]BLA…

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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) 3.22 10.14 -35.73 2 4 1 48 308.405 2 ↓
Hi High (pH 8-9.5) 3.22 9.73 -9.77 1 4 0 47 307.397 2 ↓

Analogs

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Popular Name: (4-fluorophenyl)BLAHone (4-fluorophenyl)BLAHone

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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) 2.08 8.53 -38.36 2 4 1 48 286.33 1 ↓
Mid Mid (pH 6-8) 2.08 8.12 -10.24 1 4 0 47 285.322 1 ↓

Analogs

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Popular Name: (4-fluorophenyl)BLAHone (4-fluorophenyl)BLAHone

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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) 2.08 8.53 -38.38 2 4 1 48 286.33 1 ↓
Mid Mid (pH 6-8) 2.08 8.12 -10.25 1 4 0 47 285.322 1 ↓

Analogs

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Popular Name: (3-hydroxyphenyl)BLAHone (3-hydroxyphenyl)BLAHone

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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) 1.42 5.6 -35.91 3 5 1 68 284.339 1 ↓
Mid Mid (pH 6-8) 1.42 5.19 -11.41 2 5 0 67 283.331 1 ↓

Analogs

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Popular Name: (3-hydroxyphenyl)BLAHone (3-hydroxyphenyl)BLAHone

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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) 1.42 5.6 -37.04 3 5 1 68 284.339 1 ↓
Mid Mid (pH 6-8) 1.42 5.19 -11.09 2 5 0 67 283.331 1 ↓

Analogs

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Popular Name: (3-ethoxy-4-methoxy-phenyl)BLAHone (3-ethoxy-4-methoxy-phenyl)BLAHone

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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) 1.94 8.58 -40 2 6 1 67 342.419 4 ↓

Analogs

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Popular Name: (3-ethoxy-4-methoxy-phenyl)BLAHone (3-ethoxy-4-methoxy-phenyl)BLAHone

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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) 1.94 8.58 -40.03 2 6 1 67 342.419 4 ↓

Parameters Provided:

ring.id = 521350
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 = 521350 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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