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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

16407935
16407935

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylene)-1-methyl-piperidin-4-one (3Z,5E)-3,5-bis(2,3-dihydro-1,4-…

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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) 2.97 7.87 -14.49 0 6 0 57 405.45 2 ↓
Lo Low (pH 4.5-6) 2.97 10.28 -52.64 1 6 1 58 406.458 2 ↓

Analogs

20115295
20115295
20468905
20468905

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Popular Name: BRD-K02629312-001-01-0 BRD-K02629312-001-01-0

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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) 4.63 10.6 -7.63 0 2 0 20 317.432 3 ↓
Lo Low (pH 4.5-6) 4.63 12.99 -40.2 1 2 1 22 318.44 3 ↓

Analogs

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Popular Name: (3Z,5E)-3,5-bis[(3-chloro-4-hydroxy-5-methoxy-phenyl)methylene]-1-(cyclopropylmethyl)piperidin-4-one (3Z,5E)-3,5-bis[(3-chloro-4-hydr…

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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) 5.17 7.25 -11.88 2 6 0 79 490.383 6 ↓
Hi High (pH 8-9.5) 5.17 8.14 -51.95 1 6 -1 82 489.375 6 ↓
Hi High (pH 8-9.5) 5.17 8.17 -52.97 1 6 -1 82 489.375 6 ↓

Analogs

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Popular Name: methyl methyl

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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) 0.20 6.14 -17.74 0 8 0 82 341.371 3 ↓

Analogs

20115513
20115513
20421256
20421256
31860728
31860728
33410184
33410184
38205612
38205612

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Popular Name: (3Z,5E)-3,5-bis[(4-chlorophenyl)methylene]-1-propyl-piperidin-4-one (3Z,5E)-3,5-bis[(4-chlorophenyl)…

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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) 6.19 11.94 -6.89 0 2 0 20 386.322 4 ↓

Analogs

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Popular Name: ethyl 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) 3.44 10.3 -17.45 0 8 0 84 495.572 11 ↓

Analogs

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Popular Name: (3Z,5E)-3,5-bis[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylene]-1-methyl-piperidin-4-one (3Z,5E)-3,5-bis[(7-methoxy-2-oxo…

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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) 3.84 9.41 -18.42 0 8 0 99 497.55 4 ↓

Analogs

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Popular Name: (3E,5E)-1-diethoxyphosphoryl-3,5-bis[(2-nitrophenyl)methylene]piperidin-4-one (3E,5E)-1-diethoxyphosphoryl-3,5…

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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) 3.44 13.79 -25.75 0 11 0 147 501.432 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3E,5E)-3,5-bis[(4-methoxyphenyl)methylene]-4-oxo-1-piperidyl]phosphonic [(3E,5E)-3,5-bis[(4-methoxypheny…

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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 7.46 -141.81 0 7 -2 102 413.366 5 ↓
Mid Mid (pH 6-8) 2.78 6.35 -49.63 1 7 -1 99 414.374 5 ↓
Mid Mid (pH 6-8) 2.78 7.82 -74.53 1 7 -1 103 414.374 5 ↓

Analogs

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Popular Name: [(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylene]-4-oxo-1-piperidyl]phosphonic [(3E,5E)-3,5-bis[(3,4-dimethoxyp…

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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 7.29 -146.4 0 9 -2 120 473.418 7 ↓
Mid Mid (pH 6-8) 1.96 7.66 -73.38 1 9 -1 122 474.426 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E,5E)-1-diethoxyphosphoryl-3,5-bis[(4-nitrophenyl)methylene]piperidin-4-one (3E,5E)-1-diethoxyphosphoryl-3,5…

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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) 3.89 14.1 -20.59 0 11 0 147 501.432 9 ↓

Analogs

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Popular Name: (3E,5E)-3,5-bis[(4-chlorophenyl)methylene]-1-diethoxyphosphoryl-piperidin-4-one (3E,5E)-3,5-bis[(4-chlorophenyl)…

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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) 5.33 13.71 -11.67 0 5 0 56 480.328 7 ↓

Analogs

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Popular Name: (3E,5E)-3,5-dibenzylidene-1-diethoxyphosphoryl-piperidin-4-one (3E,5E)-3,5-dibenzylidene-1-diet…

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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) 3.97 12.67 -11.62 0 5 0 56 411.438 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E,5E)-1-diethoxyphosphoryl-3,5-bis(p-tolylmethylene)piperidin-4-one (3E,5E)-1-diethoxyphosphoryl-3,5…

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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) 4.87 14.02 -11.62 0 5 0 56 439.492 7 ↓

Analogs

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Popular Name: N-[3-(3-aminopropylamino)propyl]-4-[(3E,5E)-3,5-bis[(4-hydroxy-3-methoxy-phenyl)methylene]-4-oxo-1-p N-[3-(3-aminopropylamino)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) 0.38 3.88 -127.09 8 11 2 170 582.698 14 ↓
Hi High (pH 8-9.5) 0.38 2.54 -59.69 7 11 1 165 581.69 14 ↓
Mid Mid (pH 6-8) 0.38 3.5 -58.14 7 11 1 168 581.69 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(3-aminopropylamino)propyl]-4-[(3E,5E)-3,5-bis[(3-ethoxy-4-hydroxy-phenyl)methylene]-4-oxo-1-pi N-[3-(3-aminopropylamino)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) 1.13 5.72 -126.7 8 11 2 170 610.752 16 ↓
Hi High (pH 8-9.5) 1.13 4.38 -59.3 7 11 1 165 609.744 16 ↓
Mid Mid (pH 6-8) 1.13 5.34 -57.79 7 11 1 168 609.744 16 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E,5E)-3,5-bis[(4-hydroxy-3-methoxy-phenyl)methylene]piperidin-4-one (3E,5E)-3,5-bis[(4-hydroxy-3-met…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 200 0.35 Functional ≤ 10μM
Z80742-1-O C6 (Glioma Cells) (cluster #1 Of 3), Other Other 3900 0.28 Functional ≤ 10μM
Z80005-1-O 3T3 (Fibroblast Cells) (cluster #1 Of 2), Other Other 4200 0.28 ADME/T ≤ 10μM
Z80901-1-O HaCaT (Keratinocytes) (cluster #1 Of 2), Other Other 3000 0.29 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80742 Z80742 C6 (Glioma Cells) 3900 0.28 Functional ≤ 10μM
Z80054 Z80054 Caco-2 (Colon Adenocarcinoma Cells) 200 0.35 Functional ≤ 10μM
Z80005 Z80005 3T3 (Fibroblast Cells) 4200 0.28 ADME/T ≤ 10μM
Z80901 Z80901 HaCaT (Keratinocytes) 3000 0.29 ADME/T ≤ 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) 2.03 2.42 -12.08 3 6 0 88 367.401 4 ↓
Lo Low (pH 4.5-6) 2.03 3.77 -55.15 4 6 1 93 368.409 4 ↓

Analogs

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Popular Name: (3E)-3-benzylidene-5-[(3Z)-3-benzylidene-1-methyl-4-piperidylidene]-1-methyl-piperidin-4-one (3E)-3-benzylidene-5-[(3Z)-3-ben…

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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) 4.51 10.23 -7.58 0 3 0 24 384.523 2 ↓

Analogs

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Popular Name: (3E,5E)-1-[ethoxy(methyl)phosphoryl]-3,5-bis(3-pyridylmethylene)piperidin-4-one (3E,5E)-1-[ethoxy(methyl)phospho…

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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) 0.80 7.85 -16.9 0 6 0 72 383.388 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E,5E)-1-[ethoxy(methyl)phosphoryl]-3,5-bis(3-pyridylmethylene)piperidin-4-one (3E,5E)-1-[ethoxy(methyl)phospho…

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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) 0.80 7.88 -13.66 0 6 0 72 383.388 5 ↓

Analogs

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Popular Name: (3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(3-pyridylmethylene)piperidin-4-one (3E,5E)-1-[methyl(phenoxy)phosph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 7500 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 7500 0.23 Functional ≤ 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) 2.13 10.43 -17.54 0 6 0 72 431.432 5 ↓

Analogs

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Popular Name: (3E,5E)-1-[methyl(phenoxy)phosphoryl]-3,5-bis(3-pyridylmethylene)piperidin-4-one (3E,5E)-1-[methyl(phenoxy)phosph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 7500 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 7500 0.23 Functional ≤ 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) 2.13 10.43 -15.02 0 6 0 72 431.432 5 ↓

Analogs

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Popular Name: (3E,5E)-1-(2-diethoxyphosphorylethyl)-3,5-bis(3-pyridylmethylene)piperidin-4-one (3E,5E)-1-(2-diethoxyphosphoryle…

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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) 1.17 8.6 -15.75 0 7 0 82 441.468 9 ↓

Analogs

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Popular Name: (3Z,5E)-1-acetyl-3,5-bis[(3,4-difluorophenyl)methylene]piperidin-4-one (3Z,5E)-1-acetyl-3,5-bis[(3,4-di…

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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) 3.82 11.01 -14.21 0 3 0 37 389.348 2 ↓

Analogs

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Popular Name: (2S,3E,5Z)-1-ethyl-2-methyl-3,5-bis(thiadiazol-4-ylmethylene)piperidin-4-one (2S,3E,5Z)-1-ethyl-2-methyl-3,5-…

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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) 1.96 4 -17.02 0 6 0 72 333.442 3 ↓

Analogs

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Popular Name: (2R,3E,5Z)-1-ethyl-2-methyl-3,5-bis(thiadiazol-4-ylmethylene)piperidin-4-one (2R,3E,5Z)-1-ethyl-2-methyl-3,5-…

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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) 1.96 4.29 -15.15 0 6 0 72 333.442 3 ↓

Analogs

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Popular Name: (1S,2E,4E,5R)-2,4-bis[(3-bromo-4-hydroxy-phenyl)methylene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (1S,2E,4E,5R)-2,4-bis[(3-bromo-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) 5.36 5.65 -9.9 2 4 0 61 505.206 2 ↓
Hi High (pH 8-9.5) 5.36 6.41 -42.43 1 4 -1 64 504.198 2 ↓
Hi High (pH 8-9.5) 5.36 6.42 -42.38 1 4 -1 64 504.198 2 ↓

Parameters Provided:

ring.id = 94566
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 = 94566 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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