UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.45 6.55 -9.87 0 5 0 50 296.411 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.45 6.54 -10.6 0 5 0 50 296.411 5 ↓

Analogs

37835448
37835448
45695031
45695031

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxo-ethyl]cyclohexanecarboxylic 1-[2-[4-(2-hydroxyethyl)piperazi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.43 3.51 -60.25 1 6 -1 84 297.375 5 ↓
Lo Low (pH 4.5-6) 0.43 3.81 -48.77 3 6 1 82 299.391 5 ↓
Lo Low (pH 4.5-6) 0.43 1.52 -14.63 2 6 0 81 298.383 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(2-cyclohexylacetyl)piperazin-1-yl]-N-(ethylcarbamoyl)acetamide 2-[4-(2-cyclohexylacetyl)piperaz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.93 4.76 -24.62 2 7 0 82 338.452 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-(2-cyclohexylacetyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide (2S)-2-[4-(2-cyclohexylacetyl)pi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.38 4.26 -20.33 2 7 0 82 338.452 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-(2-cyclohexylacetyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide (2R)-2-[4-(2-cyclohexylacetyl)pi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.38 4.26 -20.35 2 7 0 82 338.452 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-cyanoethyl)-2-[4-(2-cyclohexylacetyl)piperazin-1-yl]acetamide N-(2-cyanoethyl)-2-[4-(2-cyclohe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 5.12 -21.62 1 6 0 76 320.437 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[4-(2-cyclohexylacetyl)piperazin-1-yl]sulfonylpentanenitrile 5-[4-(2-cyclohexylacetyl)piperaz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.90 7.21 -19.83 0 6 0 81 355.504 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-cyclohexyl-1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethanone 2-cyclohexyl-1-[(2S,6R)-2,6-dime…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.36 6.07 -47.13 2 3 1 37 239.383 2 ↓
Mid Mid (pH 6-8) 2.36 4.75 -6.19 1 3 0 32 238.375 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-cyclohexyl-1-[(2S,6S)-2,6-dimethylpiperazin-1-yl]ethanone 2-cyclohexyl-1-[(2S,6S)-2,6-dime…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.36 6.63 -47.2 2 3 1 37 239.383 2 ↓
Mid Mid (pH 6-8) 2.36 5.32 -5.54 1 3 0 32 238.375 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-cyclohexyl-1-[(2R,6R)-2,6-dimethylpiperazin-1-yl]ethanone 2-cyclohexyl-1-[(2R,6R)-2,6-dime…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.36 6.67 -46.3 2 3 1 37 239.383 2 ↓
Mid Mid (pH 6-8) 2.36 5.31 -5.66 1 3 0 32 238.375 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.49 6.35 -10.71 0 5 0 50 296.411 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.49 6.58 -8.65 0 5 0 50 296.411 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-4-(2-cyclohexylacetyl)piperazine-1-carboxamide N-allyl-4-(2-cyclohexylacetyl)pi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.14 6.91 -10.94 1 5 0 53 293.411 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(2-cyclohexylacetyl)piperazin-1-yl]propan-1-one 1-[4-(2-cyclohexylacetyl)piperaz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.50 7.38 -10.74 0 4 0 41 266.385 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-cyclohexyl-1-[4-[(2R)-3-ethoxy-2-hydroxy-propyl]piperazin-1-yl]ethanone 2-cyclohexyl-1-[4-[(2R)-3-ethoxy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.01 3.72 -10.75 1 5 0 53 312.454 7 ↓
Lo Low (pH 4.5-6) 2.01 5.99 -47.67 2 5 1 54 313.462 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-cyclohexyl-1-[4-[(2S)-3-ethoxy-2-hydroxy-propyl]piperazin-1-yl]ethanone 2-cyclohexyl-1-[4-[(2S)-3-ethoxy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.01 3.78 -10.73 1 5 0 53 312.454 7 ↓
Lo Low (pH 4.5-6) 2.01 6.02 -47.77 2 5 1 54 313.462 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(2R)-3-ethoxy-2-hydroxy-propyl]piperazin-1-yl]-2-[(1R,3S)-3-methylcyclohexyl]ethanone 1-[4-[(2R)-3-ethoxy-2-hydroxy-pr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 4.33 -10.62 1 5 0 53 326.481 7 ↓
Lo Low (pH 4.5-6) 2.02 6.6 -47.69 2 5 1 54 327.489 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(2S)-3-ethoxy-2-hydroxy-propyl]piperazin-1-yl]-2-[(1R,3S)-3-methylcyclohexyl]ethanone 1-[4-[(2S)-3-ethoxy-2-hydroxy-pr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 4.4 -9.36 1 5 0 53 326.481 7 ↓
Lo Low (pH 4.5-6) 2.02 6.65 -45.8 2 5 1 54 327.489 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(2R)-3-ethoxy-2-hydroxy-propyl]piperazin-1-yl]-2-[(1S,3S)-3-methylcyclohexyl]ethanone 1-[4-[(2R)-3-ethoxy-2-hydroxy-pr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 4.1 -10.52 1 5 0 53 326.481 7 ↓
Lo Low (pH 4.5-6) 2.02 6.37 -47.51 2 5 1 54 327.489 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(2S)-3-ethoxy-2-hydroxy-propyl]piperazin-1-yl]-2-[(1S,3S)-3-methylcyclohexyl]ethanone 1-[4-[(2S)-3-ethoxy-2-hydroxy-pr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 4.18 -9.27 1 5 0 53 326.481 7 ↓
Lo Low (pH 4.5-6) 2.02 6.42 -45.71 2 5 1 54 327.489 7 ↓

Analogs

35280592
35280592
35280588
35280588
35083789
35083789
31809768
31809768
36170693
36170693

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-oxo-2-(4-prop-2-ynylpiperazin-1-yl)ethyl]cyclohexanecarboxylic 1-[2-oxo-2-(4-prop-2-ynylpiperaz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.22 7.43 -60.56 0 5 -1 64 291.371 4 ↓
Lo Low (pH 4.5-6) 1.22 5.43 -15.47 1 5 0 61 292.379 4 ↓
Lo Low (pH 4.5-6) 1.22 7.67 -52.01 2 5 1 62 293.387 4 ↓

Parameters Provided:

ring.id = 26109
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 = 26109 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=26109&filter.purchasability=annotated

Embed Link to Results