UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 8-[[(3S,6R)-6-methyl-3-piperidyl]methyl]-8-azaspiro[4.5]decane-7,9-dione 8-[[(3S,6R)-6-methyl-3-piperidyl…

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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) 1.76 6.46 -35.69 2 4 1 54 279.404 2 ↓

Analogs

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Popular Name: 8-[[(3S,6S)-6-methyl-3-piperidyl]methyl]-8-azaspiro[4.5]decane-7,9-dione 8-[[(3S,6S)-6-methyl-3-piperidyl…

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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) 1.76 6.76 -34.78 2 4 1 54 279.404 2 ↓

Analogs

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Popular Name: 8-[[(3R,6R)-6-methyl-3-piperidyl]methyl]-8-azaspiro[4.5]decane-7,9-dione 8-[[(3R,6R)-6-methyl-3-piperidyl…

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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) 1.76 6.83 -34.85 2 4 1 54 279.404 2 ↓

Analogs

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Popular Name: 8-[[(3R,6S)-6-methyl-3-piperidyl]methyl]-8-azaspiro[4.5]decane-7,9-dione 8-[[(3R,6S)-6-methyl-3-piperidyl…

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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) 1.76 6.53 -35.76 2 4 1 54 279.404 2 ↓

Analogs

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Popular Name: 8-[2-(2-hydroxyethoxy)ethyl]-8-azaspiro[4.5]decane-7,9-dione 8-[2-(2-hydroxyethoxy)ethyl]-8-a…

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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) 0.13 3.14 -11.72 1 5 0 67 255.314 5 ↓

Analogs

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Popular Name: 8-[(3-aminophenyl)methyl]-8-azaspiro[4.5]decane-7,9-dione 8-[(3-aminophenyl)methyl]-8-azas…

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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) 1.32 6.28 -8.99 2 4 0 63 272.348 2 ↓

Analogs

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Popular Name: 8-cyclohexyl-8-azaspiro[4.5]decane-7,9-dione 8-cyclohexyl-8-azaspiro[4.5]deca…

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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) 2.78 0.78 -7.2 0 3 0 37 249.354 1 ↓

Analogs

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Popular Name: 8-[(1S)-3-amino-1-ethyl-propyl]-8-azaspiro[4.5]decane-7,9-dione 8-[(1S)-3-amino-1-ethyl-propyl]-…

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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) 0.81 5.41 -44.32 3 4 1 65 253.366 4 ↓

Analogs

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Popular Name: 8-[(1R)-3-amino-1-ethyl-propyl]-8-azaspiro[4.5]decane-7,9-dione 8-[(1R)-3-amino-1-ethyl-propyl]-…

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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) 0.81 5.49 -42.44 3 4 1 65 253.366 4 ↓

Analogs

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Popular Name: 8-(1H-indazol-3-yl)-8-azaspiro[4.5]decane-7,9-dione 8-(1H-indazol-3-yl)-8-azaspiro[4…

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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) 1.04 6.94 -17.92 1 5 0 66 283.331 1 ↓

Analogs

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Popular Name: 2-[4-[3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)propyl]piperazin-1-yl]pyridine-3-carbonitrile 2-[4-[3-(7,9-dioxo-8-azaspiro[4.…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD1-2-E Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 540 0.30 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 540 0.30 Binding ≤ 10μM
DRD4-4-E Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 540 0.30 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 540 0.30 Binding ≤ 10μM
DRD2-6-E Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic Eukaryotes 540 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 540 0.30 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 540 0.30 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 540 0.30 Binding ≤ 1μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 540 0.30 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 540 0.30 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 540 0.30 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 540 0.30 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 540 0.30 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 540 0.30 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 540 0.30 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) 1.57 10.16 -41.33 1 7 1 82 396.515 5 ↓
Mid Mid (pH 6-8) 1.57 7.79 -14.72 0 7 0 81 395.507 5 ↓

Analogs

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Popular Name: 8-[(2S)-2-amino-2-phenyl-ethyl]-8-azaspiro[4.5]decane-7,9-dione 8-[(2S)-2-amino-2-phenyl-ethyl]-…

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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) -0.02 6.94 -37.04 3 4 1 65 287.383 3 ↓
Mid Mid (pH 6-8) -0.02 6.61 -7.89 2 4 0 63 286.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(2R)-2-amino-2-phenyl-ethyl]-8-azaspiro[4.5]decane-7,9-dione 8-[(2R)-2-amino-2-phenyl-ethyl]-…

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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) -0.02 7.01 -36.54 3 4 1 65 287.383 3 ↓
Mid Mid (pH 6-8) -0.02 6.57 -7.24 2 4 0 63 286.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)pyridine-3-carboxylic 5-(7,9-dioxo-8-azaspiro[4.5]deca…

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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) -0.29 6.59 -57.18 0 6 -1 90 287.295 2 ↓

Analogs

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Popular Name: 8-[(1S)-2-hydroxy-1-phenyl-ethyl]-8-azaspiro[4.5]decane-7,9-dione 8-[(1S)-2-hydroxy-1-phenyl-ethyl…

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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) 1.82 7.17 -8.42 1 4 0 58 287.359 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(1R)-2-hydroxy-1-phenyl-ethyl]-8-azaspiro[4.5]decane-7,9-dione 8-[(1R)-2-hydroxy-1-phenyl-ethyl…

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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) 1.82 7.26 -8.29 1 4 0 58 287.359 3 ↓

Analogs

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Popular Name: 8-(2-amino-1,1-dimethyl-ethyl)-8-azaspiro[4.5]decane-7,9-dione 8-(2-amino-1,1-dimethyl-ethyl)-8…

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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) 0.48 4.41 -40.8 3 4 1 65 239.339 2 ↓
Hi High (pH 8-9.5) 0.48 4.01 -6.85 2 4 0 63 238.331 2 ↓

Analogs

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Popular Name: 2-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)thioacetamide 2-(7,9-dioxo-8-azaspiro[4.5]deca…

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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) -0.21 4.24 -13.47 2 4 0 63 240.328 2 ↓

Analogs

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Popular Name: 8-(1,1-dimethylprop-2-ynyl)-8-azaspiro[4.5]decane-7,9-dione 8-(1,1-dimethylprop-2-ynyl)-8-az…

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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 6.9 -7.86 0 3 0 37 233.311 1 ↓

Analogs

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Popular Name: 5-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)pentanoic 5-(7,9-dioxo-8-azaspiro[4.5]deca…

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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) 1.16 7.67 -53.02 0 5 -1 78 266.317 5 ↓
Lo Low (pH 4.5-6) 1.16 5.69 -11.75 1 5 0 75 267.325 5 ↓

Analogs

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Popular Name: (4S)-4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)pentanoic (4S)-4-(7,9-dioxo-8-azaspiro[4.5…

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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) 0.99 7.75 -51.46 0 5 -1 78 266.317 4 ↓

Analogs

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Popular Name: (4R)-4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)pentanoic (4R)-4-(7,9-dioxo-8-azaspiro[4.5…

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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) 0.99 7.76 -56.04 0 5 -1 78 266.317 4 ↓

Analogs

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Popular Name: 8-(3-fluoro-4-hydroxy-phenyl)-8-azaspiro[4.5]decane-7,9-dione 8-(3-fluoro-4-hydroxy-phenyl)-8-…

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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) 1.10 5.03 -13.02 1 4 0 58 277.295 1 ↓
Hi High (pH 8-9.5) 1.10 5.78 -55.78 0 4 -1 60 276.287 1 ↓

Analogs

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Popular Name: 8-[4-(hydroxymethyl)phenyl]-8-azaspiro[4.5]decane-7,9-dione 8-[4-(hydroxymethyl)phenyl]-8-az…

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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) 0.57 5.14 -13.79 1 4 0 58 273.332 2 ↓

Analogs

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Popular Name: 8-(3-hydroxy-2-methyl-phenyl)-8-azaspiro[4.5]decane-7,9-dione 8-(3-hydroxy-2-methyl-phenyl)-8-…

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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) 1.57 6.07 -12.68 1 4 0 58 273.332 1 ↓

Analogs

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Popular Name: 8-(3-hydroxy-4-methyl-phenyl)-8-azaspiro[4.5]decane-7,9-dione 8-(3-hydroxy-4-methyl-phenyl)-8-…

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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) 1.59 5.72 -13.23 1 4 0 58 273.332 1 ↓

Analogs

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Popular Name: 8-(2-fluoro-4-hydroxy-phenyl)-8-azaspiro[4.5]decane-7,9-dione 8-(2-fluoro-4-hydroxy-phenyl)-8-…

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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) 0.84 5.1 -12.91 1 4 0 58 277.295 1 ↓

Analogs

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Popular Name: 8-(4-chloro-3-hydroxy-phenyl)-8-azaspiro[4.5]decane-7,9-dione 8-(4-chloro-3-hydroxy-phenyl)-8-…

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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) 1.62 5.52 -11.85 1 4 0 58 293.75 1 ↓
Hi High (pH 8-9.5) 1.62 6.28 -56.1 0 4 -1 60 292.742 1 ↓

Analogs

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Popular Name: 8-(3-chloro-4-hydroxy-phenyl)-8-azaspiro[4.5]decane-7,9-dione 8-(3-chloro-4-hydroxy-phenyl)-8-…

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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) 1.62 5.51 -12.17 1 4 0 58 293.75 1 ↓
Hi High (pH 8-9.5) 1.62 6.28 -51.7 0 4 -1 60 292.742 1 ↓

Analogs

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Popular Name: 8-(2-chloro-4-hydroxy-phenyl)-8-azaspiro[4.5]decane-7,9-dione 8-(2-chloro-4-hydroxy-phenyl)-8-…

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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) 1.36 5.79 -11.74 1 4 0 58 293.75 1 ↓

Analogs

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Popular Name: 8-[2-(hydroxymethyl)phenyl]-8-azaspiro[4.5]decane-7,9-dione 8-[2-(hydroxymethyl)phenyl]-8-az…

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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) 0.52 5.64 -13.29 1 4 0 58 273.332 2 ↓

Analogs

4229010
4229010
2029686
2029686

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Popular Name: 8-prop-2-ynyl-8-azaspiro[4.5]decane-7,9-dione 8-prop-2-ynyl-8-azaspiro[4.5]dec…

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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) 1.03 5.93 -10.04 0 3 0 37 205.257 1 ↓

Analogs

6522940
6522940

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Popular Name: 8-(3-ethynylphenyl)-8-azaspiro[4.5]decane-7,9-dione 8-(3-ethynylphenyl)-8-azaspiro[4…

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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) 0.97 9 -13.04 0 3 0 37 267.328 1 ↓

Analogs

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Popular Name: 8-[2-[(1S)-1-hydroxyethyl]phenyl]-8-azaspiro[4.5]decane-7,9-dione 8-[2-[(1S)-1-hydroxyethyl]phenyl…

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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) 0.74 6.31 -12.46 1 4 0 58 287.359 2 ↓

Analogs

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Popular Name: 8-[2-[(1R)-1-hydroxyethyl]phenyl]-8-azaspiro[4.5]decane-7,9-dione 8-[2-[(1R)-1-hydroxyethyl]phenyl…

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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) 0.74 6.3 -12.34 1 4 0 58 287.359 2 ↓

Analogs

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Popular Name: 8-(5-bromo-2-methoxy-phenyl)-8-azaspiro[4.5]decane-7,9-dione 8-(5-bromo-2-methoxy-phenyl)-8-a…

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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) 2.02 7.9 -12.67 0 4 0 47 352.228 2 ↓

Parameters Provided:

ring.id = 17820
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 = 17820 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=17820&filter.purchasability=annotated

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