UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1,4-dimethylpentyl]-2-[4-[(1R)-1-methyl-2-morpholino-2-oxo-ethyl]piperazin-1-yl]acetamide N-[(1S)-1,4-dimethylpentyl]-2-[4…

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) 1.62 3.45 -12.13 1 7 0 65 382.549 8 ↓
Lo Low (pH 4.5-6) 1.62 5.63 -41.99 2 7 1 66 383.557 8 ↓
Lo Low (pH 4.5-6) 1.62 5.59 -37.72 2 7 1 66 383.557 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-[(2R)-2-ethylmorpholin-4-yl]ethanone 2-[4-(2,2-difluoroethyl)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) 0.87 2.57 -11.18 0 5 0 36 305.369 5 ↓
Lo Low (pH 4.5-6) 0.87 4.7 -39.26 1 5 1 37 306.377 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-[(2S)-2-ethylmorpholin-4-yl]ethanone 2-[4-(2,2-difluoroethyl)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) 0.87 2.57 -11.08 0 5 0 36 305.369 5 ↓
Lo Low (pH 4.5-6) 0.87 4.7 -39.33 1 5 1 37 306.377 5 ↓

Analogs

26513186
26513186

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-morpholino-propan-1-one (2S)-2-[4-(2,2-difluoroethyl)pip…

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) 0.33 1.36 -11.29 0 5 0 36 291.342 4 ↓
Lo Low (pH 4.5-6) 0.33 3.57 -40.64 1 5 1 37 292.35 4 ↓

Analogs

26513186
26513186

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-morpholino-propan-1-one (2R)-2-[4-(2,2-difluoroethyl)pip…

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) 0.33 1.06 -11.22 0 5 0 36 291.342 4 ↓
Lo Low (pH 4.5-6) 0.33 3.17 -38.19 1 5 1 37 292.35 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one (2R)-2-[4-(2,2-difluoroethyl)pip…

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) 1.06 2.55 -10.76 0 5 0 36 319.396 4 ↓
Lo Low (pH 4.5-6) 1.06 4.66 -38.11 1 5 1 37 320.404 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one (2R)-2-[4-(2,2-difluoroethyl)pip…

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) 1.06 3.07 -10.53 0 5 0 36 319.396 4 ↓
Lo Low (pH 4.5-6) 1.06 5.16 -40.12 1 5 1 37 320.404 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one (2R)-2-[4-(2,2-difluoroethyl)pip…

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) 1.06 2.72 -10.76 0 5 0 36 319.396 4 ↓
Lo Low (pH 4.5-6) 1.06 4.84 -38.02 1 5 1 37 320.404 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-morpholino-propan-1-one (2S)-2-[4-(2-hydroxyethyl)pipera…

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) -0.87 -2.3 -10.55 1 6 0 56 271.361 4 ↓
Mid Mid (pH 6-8) -0.87 0.05 -37.61 2 6 1 57 272.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-morpholino-propan-1-one (2R)-2-[4-(2-hydroxyethyl)pipera…

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) -0.87 -2.64 -10.3 1 6 0 56 271.361 4 ↓
Mid Mid (pH 6-8) -0.87 -0.3 -35.9 2 6 1 57 272.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(3-hydroxypropyl)piperazin-1-yl]-1-morpholino-ethanone 2-[4-(3-hydroxypropyl)piperazin-…

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) -0.93 0.29 -41.46 2 6 1 57 272.369 5 ↓
Hi High (pH 8-9.5) -0.93 -1.98 -10.93 1 6 0 56 271.361 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazin-1-yl-1-[(6R)-2,2,6-trimethylmorpholin-4-yl]ethanone 2-piperazin-1-yl-1-[(6R)-2,2,6-t…

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) 0.01 2.29 -42.78 2 5 1 49 256.37 2 ↓
Hi High (pH 8-9.5) 0.01 0.93 -7.74 1 5 0 45 255.362 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-piperazin-1-yl-1-[(6S)-2,2,6-trimethylmorpholin-4-yl]ethanone 2-piperazin-1-yl-1-[(6S)-2,2,6-t…

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) 0.01 2.29 -42.95 2 5 1 49 256.37 2 ↓
Hi High (pH 8-9.5) 0.01 0.93 -7.72 1 5 0 45 255.362 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-piperazin-1-yl-1-[(6R)-2,2,6-trimethylmorpholin-4-yl]propan-1-one (2R)-2-piperazin-1-yl-1-[(6R)-2,…

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) 0.34 2.65 -43.61 2 5 1 49 270.397 2 ↓
Hi High (pH 8-9.5) 0.34 1.3 -7.77 1 5 0 45 269.389 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-piperazin-1-yl-1-[(6S)-2,2,6-trimethylmorpholin-4-yl]propan-1-one (2R)-2-piperazin-1-yl-1-[(6S)-2,…

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) 0.34 2.65 -44.02 2 5 1 49 270.397 2 ↓
Hi High (pH 8-9.5) 0.34 1.31 -7.79 1 5 0 45 269.389 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-piperazin-1-yl-1-[(6R)-2,2,6-trimethylmorpholin-4-yl]propan-1-one (2S)-2-piperazin-1-yl-1-[(6R)-2,…

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) 0.34 2.41 -42.21 2 5 1 49 270.397 2 ↓
Hi High (pH 8-9.5) 0.34 1.06 -7.51 1 5 0 45 269.389 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-piperazin-1-yl-1-[(6S)-2,2,6-trimethylmorpholin-4-yl]propan-1-one (2S)-2-piperazin-1-yl-1-[(6S)-2,…

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) 0.34 2.4 -42.65 2 5 1 49 270.397 2 ↓
Hi High (pH 8-9.5) 0.34 1.05 -7.83 1 5 0 45 269.389 2 ↓

Analogs

35778276
35778276
35778274
35778274

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,3-dimethylmorpholin-4-yl)-2-piperazin-1-yl-ethanone 1-(3,3-dimethylmorpholin-4-yl)-2…

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) -0.35 1.3 -41.62 2 5 1 49 242.343 2 ↓
Hi High (pH 8-9.5) -0.35 -0.06 -7.21 1 5 0 45 241.335 2 ↓

Analogs

35778266
35778266
35778268
35778268
35778270
35778270
35778272
35778272

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(3,3-dimethylmorpholin-4-yl)-2-piperazin-1-yl-propan-1-one (2S)-1-(3,3-dimethylmorpholin-4-…

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) -0.02 1.4 -41 2 5 1 49 256.37 2 ↓
Hi High (pH 8-9.5) -0.02 0.04 -7.04 1 5 0 45 255.362 2 ↓

Analogs

35778266
35778266
35778268
35778268
35778270
35778270
35778272
35778272

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(3,3-dimethylmorpholin-4-yl)-2-piperazin-1-yl-propan-1-one (2R)-1-(3,3-dimethylmorpholin-4-…

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) -0.02 1.69 -42.66 2 5 1 49 256.37 2 ↓
Hi High (pH 8-9.5) -0.02 0.35 -7.29 1 5 0 45 255.362 2 ↓

Parameters Provided:

ring.id = 93224
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 = 93224 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=93224&filter.purchasability=annotated

Embed Link to Results