UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-bis{[5-(3-chlorophenyl)-2-furyl]methylene}cyclohexanone 2,6-bis{[5-(3-chlorophenyl)-2-fu…

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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) 8.24 17.27 -9.09 0 3 0 43 475.371 4 ↓

Analogs

25782290
25782290

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Popular Name: (2Z,3R)-2-benzylidene-6-isopropylidene-3-methyl-cyclohexan-1-one (2Z,3R)-2-benzylidene-6-isopropy…

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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) 4.53 10.17 -7 0 1 0 17 240.346 1 ↓

Analogs

38278133
38278133
4825956
4825956

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Popular Name: (2E,6E)-4-methyl-2,6-bis[(4-nitrophenyl)methylene]cyclohexan-1-one (2E,6E)-4-methyl-2,6-bis[(4-nitr…

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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) 5.13 13.82 -13.94 0 7 0 109 378.384 4 ↓

Analogs

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Popular Name: (2E,6E)-2,6-bis[[4-(diethylamino)phenyl]methylene]-4-methyl-cyclohexanone (2E,6E)-2,6-bis[[4-(diethylamino…

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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 17.07 -38.75 1 3 0 25 431.644 8 ↓
Mid Mid (pH 6-8) 6.92 16.98 -7.56 0 3 0 24 430.636 8 ↓
Mid Mid (pH 6-8) 6.92 17.31 -113.41 2 3 0 26 432.652 8 ↓

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) 5.14 12.23 -12.23 0 5 0 62 406.478 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,3R,6Z)-2,6-bis[(4-methoxyphenyl)methylene]-3-methyl-cyclohexanone (2Z,3R,6Z)-2,6-bis[(4-methoxyphe…

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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) 5.32 11.42 -10.08 0 3 0 36 348.442 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,3S,6Z)-2,6-bis[(4-methoxyphenyl)methylene]-3-methyl-cyclohexanone (2Z,3S,6Z)-2,6-bis[(4-methoxyphe…

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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) 5.32 11.24 -10.23 0 3 0 36 348.442 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(Z)-[(3Z)-3-[(4-methoxyphenyl)methylene]-2-oxo-cyclohexylidene]methyl]phenyl] [4-[(Z)-[(3Z)-3-[(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) 6.31 14.86 -12.17 0 4 0 53 404.506 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2E,4E,5R)-2,4-bis[(4-methoxyphenyl)methylene]-1,5-diphenyl-9-thioxo-8,10-diazaspiro[5.5]undecane (1S,2E,4E,5R)-2,4-bis[(4-methoxy…

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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) 7.24 10.61 -42.01 1 7 -1 100 613.715 6 ↓
Lo Low (pH 4.5-6) 7.38 12.33 -11.26 2 7 0 94 614.723 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4E,5R)-2,4-bis[(4-methoxyphenyl)methylene]-1,5-diphenyl-9-thioxo-8,10-diazaspiro[5.5]undecane-3, (1R,4E,5R)-2,4-bis[(4-methoxyphe…

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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) 7.24 11.44 -39.89 1 7 -1 100 613.715 6 ↓
Lo Low (pH 4.5-6) 7.38 13.19 -11.18 2 7 0 94 614.723 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2E,4E,5S)-2,4-bis[(4-methoxyphenyl)methylene]-1,5-diphenyl-9-thioxo-8,10-diazaspiro[5.5]undecane (1S,2E,4E,5S)-2,4-bis[(4-methoxy…

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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) 7.24 11.51 -39.97 1 7 -1 100 613.715 6 ↓
Lo Low (pH 4.5-6) 7.38 13.33 -11.32 2 7 0 94 614.723 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2Z,4E,5R)-2,4-dibenzylidene-1,5-bis(4-methoxyphenyl)-9-thioxo-8,10-diazaspiro[5.5]undecane-3,7,1 (1S,2Z,4E,5R)-2,4-dibenzylidene-…

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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) 7.24 11.96 -39.42 1 7 -1 100 613.715 6 ↓
Lo Low (pH 4.5-6) 7.38 13.68 -11.72 2 7 0 94 614.723 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2Z,5S)-2,4-dibenzylidene-1,5-bis(4-methoxyphenyl)-9-thioxo-8,10-diazaspiro[5.5]undecane-3,7,11-t (1S,2Z,5S)-2,4-dibenzylidene-1,5…

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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) 7.24 11.72 -39.89 1 7 -1 100 613.715 6 ↓
Lo Low (pH 4.5-6) 7.38 14.26 -13.18 2 7 0 94 614.723 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2Z,4E,5R)-2,4-dibenzylidene-1,5-bis(4-methoxyphenyl)-9-thioxo-8,10-diazaspiro[5.5]undecane-3,7,1 (1R,2Z,4E,5R)-2,4-dibenzylidene-…

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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) 7.24 12.6 -43.6 1 7 -1 100 613.715 6 ↓
Lo Low (pH 4.5-6) 7.38 13.53 -12.78 2 7 0 94 614.723 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2Z,4E,5S)-2,4-dibenzylidene-1,5-bis(4-methoxyphenyl)-9-thioxo-8,10-diazaspiro[5.5]undecane-3,7,1 (1R,2Z,4E,5S)-2,4-dibenzylidene-…

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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) 7.24 11.95 -39.64 1 7 -1 100 613.715 6 ↓
Lo Low (pH 4.5-6) 7.38 13.64 -11.95 2 7 0 94 614.723 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2E,4E,5R)-2,4-dibenzylidene-1,5-bis(4-chlorophenyl)-9-thioxo-8,10-diazaspiro[5.5]undecane-3,7,11 (1S,2E,4E,5R)-2,4-dibenzylidene-…

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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) 8.39 12.72 -35.15 1 5 -1 82 622.553 4 ↓
Lo Low (pH 4.5-6) 8.48 14.46 -9.57 2 5 0 75 623.561 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4E,5R)-2,4-dibenzylidene-1,5-bis(4-chlorophenyl)-9-thioxo-8,10-diazaspiro[5.5]undecane-3,7,11-tr (1R,4E,5R)-2,4-dibenzylidene-1,5…

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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) 8.39 13.9 -35.61 1 5 -1 82 622.553 4 ↓
Lo Low (pH 4.5-6) 8.48 15.61 -9.19 2 5 0 75 623.561 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4E,5S)-2,4-dibenzylidene-1,5-bis(4-chlorophenyl)-9-thioxo-8,10-diazaspiro[5.5]undecane-3,7,11-tr (1S,4E,5S)-2,4-dibenzylidene-1,5…

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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) 8.39 13.89 -33.95 1 5 -1 82 622.553 4 ↓
Lo Low (pH 4.5-6) 8.48 15.72 -9.39 2 5 0 75 623.561 4 ↓

Analogs

17380144
17380144
17380146
17380146
33389331
33389331

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z,6E)-2,6-bis(2,3-dimethoxybenzylidene)cyclohexanone (2Z,6E)-2,6-bis(2,3-dimethoxyben…

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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 10.68 -14.53 0 5 0 54 394.467 6 ↓

Analogs

536367
536367

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Popular Name: 2-[(2-chlorophenyl)methylene]-6-(2-furylmethylene)cyclohexan-1-one 2-[(2-chlorophenyl)methylene]-6-…

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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) 4.50 2.61 -8.77 0 2 0 30 298.769 2 ↓

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) 3.27 11.62 -15.37 0 7 0 96 370.357 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,6E)-2,6-bis[(2-fluoro-5-methoxy-phenyl)methylene]cyclohexanone (2E,6E)-2,6-bis[(2-fluoro-5-meth…

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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) 4.91 10.64 -10.44 0 3 0 36 370.395 4 ↓

Analogs

38811844
38811844
33344420
33344420

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,6E)-2,6-bis[[5-(2-chlorophenyl)-2-furyl]methylene]cyclohexanone (2E,6E)-2,6-bis[[5-(2-chlorophen…

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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) 8.20 17.15 -9.46 0 3 0 43 475.371 4 ↓

Analogs

39944327
39944327
4831593
4831593
17784535
17784535

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,6E)-2,6-bis(2-furylmethylene)cyclohexanone (2E,6E)-2,6-bis(2-furylmethylene…

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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) 3.12 8.74 -8.17 0 3 0 43 254.285 2 ↓

Analogs

33718711
33718711
67751
67751

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Popular Name: 2,6-Bis(4-fluorobenzylidene)cyclohexanone 2,6-Bis(4-fluorobenzylidene)cycl…

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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) 5.30 12.06 -7.08 0 1 0 17 310.343 2 ↓

Analogs

3177729
3177729
3194605
3194605

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-di[4-(dimethylamino)benzylidene]cyclohexan-1-one 2,6-di[4-(dimethylamino)benzylid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1A2-3-E Cytochrome P450 1A2 (cluster #3 Of 3), Eukaryotic Eukaryotes 2600 0.29 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 2600 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) 5.17 12.69 -8.61 0 3 0 24 360.501 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-tert-butyl-2,6-bis({5-nitro-2-furyl}methylene)cyclohexanone 4-tert-butyl-2,6-bis({5-nitro-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) 4.86 12.08 -12.3 0 9 0 135 400.387 5 ↓

Analogs

13039393
13039393
13039795
13039795

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,6E)-2,6-bis[(3-hydroxy-4-methoxy-phenyl)methylene]-4-methyl-cyclohexanone (2E,6E)-2,6-bis[(3-hydroxy-4-met…

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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 6.88 -12.67 2 5 0 76 380.44 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,6E)-4-tert-butyl-2,6-bis[(4-ethylphenyl)methylene]cyclohexanone (2E,6E)-4-tert-butyl-2,6-bis[(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) 8.31 16.78 -5.62 0 1 0 17 386.579 5 ↓

Analogs

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Popular Name: (2E,6E)-4-phenyl-2,6-bis(3-pyridylmethylene)cyclohexanone (2E,6E)-4-phenyl-2,6-bis(3-pyrid…

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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) 5.61 11.73 -9.46 0 3 0 43 352.437 3 ↓

Analogs

3360152
3360152

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Popular Name: (2E,6E)-2,6-dibenzylidene-4-phenyl-cyclohexanone (2E,6E)-2,6-dibenzylidene-4-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) 8.37 15.36 -6.57 0 1 0 17 350.461 3 ↓

Analogs

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Popular Name: (3E,5E)-4-oxo-1-phenyl-3,5-bis(2-thienylmethylene)cyclohexanecarbonitrile (3E,5E)-4-oxo-1-phenyl-3,5-bis(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) 5.35 12.97 -11.75 0 2 0 41 387.529 3 ↓

Analogs

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Popular Name: (3E,5E)-3,5-bis(m-tolylmethylene)-4-oxo-1-phenyl-cyclohexanecarbonitrile (3E,5E)-3,5-bis(m-tolylmethylene…

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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) 6.76 16.47 -12.15 0 2 0 41 403.525 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E,5E)-4-oxo-1-phenyl-3,5-bis(3-thienylmethylene)cyclohexanecarbonitrile (3E,5E)-4-oxo-1-phenyl-3,5-bis(3…

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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) 4.73 13.08 -12.76 0 2 0 41 387.529 3 ↓

Analogs

4826439
4826439
39311668
39311668

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,6E)-2,6-bis[(2,4-dimethoxyphenyl)methylene]-4-methyl-cyclohexanone (2E,6E)-2,6-bis[(2,4-dimethoxyph…

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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) 4.93 9.92 -12.63 0 5 0 54 408.494 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E,6E)-2,6-bis[(3-methyl-2-thienyl)methylene]-4-phenyl-cyclohexanone (2E,6E)-2,6-bis[(3-methyl-2-thie…

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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) 8.49 14.38 -6.58 0 1 0 17 390.573 3 ↓

Parameters Provided:

ring.id = 2487
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 = 2487 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=2487&filter.purchasability=annotated

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