UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(chloromethyl)-2-phenethyloxy-naphthalene 1-(chloromethyl)-2-phenethyloxy-…

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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) 5.49 12.05 -5.55 0 1 0 9 296.797 5 ↓

Analogs

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Popular Name: 1-naphthalenemethanol, 2-(2-phenylethoxy)- 1-naphthalenemethanol, 2-(2-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) 4.25 8.09 -7.89 1 2 0 29 278.351 5 ↓

Analogs

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Popular Name: 1-(bromomethyl)-2-phenethyloxy-naphthalene 1-(bromomethyl)-2-phenethyloxy-n…

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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) 5.62 12.16 -5.24 0 1 0 9 341.248 5 ↓

Analogs

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Popular Name: 2-[2-(2-naphthyloxy)ethyl]aniline 2-[2-(2-naphthyloxy)ethyl]aniline

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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) 4.42 8.79 -5.48 2 2 0 35 263.34 4 ↓

Analogs

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Popular Name: 2-[2-[(1-bromo-2-naphthyl)oxy]ethyl]aniline 2-[2-[(1-bromo-2-naphthyl)oxy]et…

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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) 5.15 9.35 -6.53 2 2 0 35 342.236 4 ↓

Analogs

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Popular Name: 2-cyano-N-[(2-phenethyloxy-1-naphthyl)methyl]acetamide 2-cyano-N-[(2-phenethyloxy-1-nap…

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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) 3.25 0.91 -17.23 1 4 0 62 344.414 7 ↓

Analogs

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Popular Name: 3-(2-phenethyloxy-1-naphthyl)propanoic 3-(2-phenethyloxy-1-naphthyl)pro…

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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) 4.85 1.65 -54.73 0 3 -1 49 319.38 7 ↓

Analogs

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Popular Name: (1R)-1-(3-fluorophenyl)-2-(2-naphthyloxy)ethanamine (1R)-1-(3-fluorophenyl)-2-(2-nap…

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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) 2.43 8.26 -50.15 3 2 1 37 282.338 4 ↓
Mid Mid (pH 6-8) 2.43 7.86 -6.9 2 2 0 35 281.33 4 ↓

Analogs

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Popular Name: (1S)-1-(3-fluorophenyl)-2-(2-naphthyloxy)ethanamine (1S)-1-(3-fluorophenyl)-2-(2-nap…

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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) 2.43 8.26 -52.78 3 2 1 37 282.338 4 ↓
Mid Mid (pH 6-8) 2.43 7.97 -5.53 2 2 0 35 281.33 4 ↓

Analogs

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Popular Name: (E)-3-(2-phenethyloxy-1-naphthyl)prop-2-enoic (E)-3-(2-phenethyloxy-1-naphthyl…

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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) 4.70 1.63 -59.72 0 3 -1 49 317.364 6 ↓

Analogs

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Popular Name: 2-phenethyloxynaphthalene-1-carbonitrile 2-phenethyloxynaphthalene-1-carb…

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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) 4.66 2.98 -10.25 0 2 0 33 273.335 4 ↓

Analogs

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Popular Name: 1-naphthalenecarboxaldehyde, 2-(2-phenylethoxy)- 1-naphthalenecarboxaldehyde, 2-(…

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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) 4.70 2.75 -9.84 0 2 0 26 276.335 5 ↓

Analogs

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Popular Name: (2S)-2-(2-naphthyloxy)-3-phenyl-propanoic (2S)-2-(2-naphthyloxy)-3-phenyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 1400 0.37 Binding ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPARA_HUMAN Q07869 Peroxisome Proliferator-activated Receptor Alpha, Human 1400 0.37 Binding ≤ 10μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 1500 0.37 Binding ≤ 10μM

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) 4.22 11.12 -51.95 0 3 -1 49 291.326 5 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, 2-(2-phenylethoxy)-N-propyl- 1-naphthalenemethanamine, 2-(2-p…

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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) 5.35 12.24 -37.27 2 2 1 26 320.456 8 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, N-butyl-2-(2-phenylethoxy)- 1-naphthalenemethanamine, N-buty…

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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) 5.91 13.02 -38.04 2 2 1 26 334.483 9 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, N-(2,2-dimethylpropyl)-2-(2-phenylethoxy)- 1-naphthalenemethanamine, N-(2,2…

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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) 6.17 13.57 -36.46 2 2 1 26 348.51 8 ↓

Analogs

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Popular Name: 1-naphthalenemethanamine, N-hexyl-2-(2-phenylethoxy)- 1-naphthalenemethanamine, N-hexy…

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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) 6.92 14.59 -38.71 2 2 1 26 362.537 11 ↓

Parameters Provided:

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filter.purchasability = annotated
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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 = 19692 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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