UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [4-methoxy-3-(methoxymethyl)phenyl]BLAHone [4-methoxy-3-(methoxymethyl)phen…

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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) 2.29 6.29 -12.33 1 6 0 65 351.406 4 ↓
Mid Mid (pH 6-8) 2.29 6.73 -37.21 2 6 1 66 352.414 4 ↓

Analogs

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Popular Name: [4-methoxy-3-(methoxymethyl)phenyl]BLAHone [4-methoxy-3-(methoxymethyl)phen…

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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) 2.29 6.29 -12.35 1 6 0 65 351.406 4 ↓
Mid Mid (pH 6-8) 2.29 6.73 -37.21 2 6 1 66 352.414 4 ↓

Analogs

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Popular Name: (5-chloro-2,3-dimethoxy-phenyl)BLAHone (5-chloro-2,3-dimethoxy-phenyl)B…

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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) 2.81 6.79 -12.78 1 6 0 65 371.824 3 ↓
Mid Mid (pH 6-8) 2.81 7.23 -39.15 2 6 1 66 372.832 3 ↓

Analogs

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Popular Name: (5-chloro-2,3-dimethoxy-phenyl)BLAHone (5-chloro-2,3-dimethoxy-phenyl)B…

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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) 2.81 6.93 -11.81 1 6 0 65 371.824 3 ↓
Mid Mid (pH 6-8) 2.81 7.37 -36.45 2 6 1 66 372.832 3 ↓

Analogs

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Popular Name: (4-methoxy-2,5-dimethyl-phenyl)BLAHone (4-methoxy-2,5-dimethyl-phenyl)B…

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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) 3.17 7.61 -11.65 1 5 0 56 335.407 2 ↓
Mid Mid (pH 6-8) 3.17 8.05 -36.31 2 5 1 57 336.415 2 ↓

Analogs

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Popular Name: (4-methoxy-2,5-dimethyl-phenyl)BLAHone (4-methoxy-2,5-dimethyl-phenyl)B…

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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) 3.17 7.6 -11.63 1 5 0 56 335.407 2 ↓
Mid Mid (pH 6-8) 3.17 8.04 -36.43 2 5 1 57 336.415 2 ↓

Analogs

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Popular Name: (3-chloro-5-fluoro-4-methoxy-phenyl)-methyl-BLAHone (3-chloro-5-fluoro-4-methoxy-phe…

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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) 3.51 8.15 -38.77 2 5 1 57 374.823 2 ↓
Mid Mid (pH 6-8) 3.51 7.7 -12.28 1 5 0 56 373.815 2 ↓

Analogs

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Popular Name: (3-chloro-5-fluoro-4-methoxy-phenyl)-methyl-BLAHone (3-chloro-5-fluoro-4-methoxy-phe…

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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) 3.51 8.09 -38.18 2 5 1 57 374.823 2 ↓
Mid Mid (pH 6-8) 3.51 7.64 -12.09 1 5 0 56 373.815 2 ↓

Analogs

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Popular Name: (2-ethylphenyl)BLAHone (2-ethylphenyl)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) 3.22 8.23 -10.74 1 4 0 46 305.381 2 ↓
Mid Mid (pH 6-8) 3.22 8.67 -34.7 2 4 1 48 306.389 2 ↓

Analogs

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Popular Name: (2-ethylphenyl)BLAHone (2-ethylphenyl)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) 3.22 8.05 -10.57 1 4 0 46 305.381 2 ↓
Mid Mid (pH 6-8) 3.22 8.49 -34.73 2 4 1 48 306.389 2 ↓

Analogs

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Popular Name: (2-fluoro-5-methyl-phenyl)-methyl-BLAHone (2-fluoro-5-methyl-phenyl)-methy…

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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) 3.30 8.39 -12.24 1 4 0 46 323.371 1 ↓
Mid Mid (pH 6-8) 3.30 8.83 -36.65 2 4 1 48 324.379 1 ↓

Analogs

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Popular Name: (2-fluoro-5-methyl-phenyl)-methyl-BLAHone (2-fluoro-5-methyl-phenyl)-methy…

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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) 3.30 8.39 -12.22 1 4 0 46 323.371 1 ↓
Mid Mid (pH 6-8) 3.30 8.83 -36.63 2 4 1 48 324.379 1 ↓

Analogs

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Popular Name: (3,5-dimethoxyphenyl)-methyl-BLAHone (3,5-dimethoxyphenyl)-methyl-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) 2.80 6.31 -12.84 1 6 0 65 351.406 3 ↓
Mid Mid (pH 6-8) 2.80 6.75 -35.7 2 6 1 66 352.414 3 ↓

Analogs

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Popular Name: (3,5-dimethoxyphenyl)-methyl-BLAHone (3,5-dimethoxyphenyl)-methyl-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) 2.80 6.33 -12.84 1 6 0 65 351.406 3 ↓
Mid Mid (pH 6-8) 2.80 6.77 -35.72 2 6 1 66 352.414 3 ↓

Analogs

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Popular Name: 2-({2-hydroxy-5-nitrobenzylidene}amino)-N-phenylbenzamide 2-({2-hydroxy-5-nitrobenzylidene…

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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) 2.90 7.62 -35.11 2 5 1 57 340.378 2 ↓
Mid Mid (pH 6-8) 2.90 7.18 -12.89 1 5 0 56 339.37 2 ↓

Analogs

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Popular Name: 2-[({6-nitro-1,3-benzodioxol-5-yl}methylene)amino]-N-phenylbenzamide 2-[({6-nitro-1,3-benzodioxol-5-y…

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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) 2.90 7.63 -35.15 2 5 1 57 340.378 2 ↓
Mid Mid (pH 6-8) 2.90 7.19 -12.87 1 5 0 56 339.37 2 ↓

Analogs

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Popular Name: 4-[(2-hydroxyethyl)amino]-2H-chromen-2-one 4-[(2-hydroxyethyl)amino]-2H-chr…

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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) 2.79 9.48 -44.19 2 6 1 60 379.484 5 ↓
Hi High (pH 8-9.5) 2.79 6.94 -13.41 1 6 0 59 378.476 5 ↓
Mid Mid (pH 6-8) 2.79 9.93 -80.87 3 6 2 61 380.492 5 ↓

Analogs

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Popular Name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-({4-nitrobenzylidene}amino)-5-methyl-4H-1,2,4-triazole 3-(3,5-dimethyl-1H-pyrazol-1-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) 2.79 9.5 -46.95 2 6 1 60 379.484 5 ↓
Hi High (pH 8-9.5) 2.79 6.98 -13.15 1 6 0 59 378.476 5 ↓
Mid Mid (pH 6-8) 2.79 9.95 -86.01 3 6 2 61 380.492 5 ↓

Parameters Provided:

ring.id = 398139
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 = 398139 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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