UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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

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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

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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

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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

17380144
17380144
17380146
17380146
33389331
33389331

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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

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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

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

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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

13039393
13039393
13039795
13039795

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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

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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

4826439
4826439
39311668
39311668

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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 ↓

Parameters Provided:

ring.id = 136076
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 = 136076 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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