UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[(2R)-2-(1,3-dioxolan-2-yl)-1-piperidyl]acetyl]amino]-N,N-dimethyl-benzamide 3-[[2-[(2R)-2-(1,3-dioxolan-2-yl…

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) 1.16 6.11 -43.75 2 7 1 72 362.45 5 ↓
Hi High (pH 8-9.5) 1.16 4.08 -21.44 1 7 0 71 361.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[(2S)-2-(1,3-dioxolan-2-yl)-1-piperidyl]acetyl]amino]-N,N-dimethyl-benzamide 3-[[2-[(2S)-2-(1,3-dioxolan-2-yl…

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) 1.16 6.13 -42.67 2 7 1 72 362.45 5 ↓
Hi High (pH 8-9.5) 1.16 4.2 -20.61 1 7 0 71 361.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-cyano-phenyl)-2-[(2R)-2-(1,3-dioxolan-2-yl)-1-piperidyl]acetamide N-(3-chloro-4-cyano-phenyl)-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) 2.57 7.14 -46.1 2 6 1 76 350.826 4 ↓
Hi High (pH 8-9.5) 2.39 6.3 -28.62 1 6 0 82 349.818 4 ↓
Hi High (pH 8-9.5) 2.57 5.17 -14.69 1 6 0 75 349.818 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-cyano-phenyl)-2-[(2S)-2-(1,3-dioxolan-2-yl)-1-piperidyl]acetamide N-(3-chloro-4-cyano-phenyl)-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) 2.57 7.11 -46.31 2 6 1 76 350.826 4 ↓
Hi High (pH 8-9.5) 2.39 6.28 -27.55 1 6 0 82 349.818 4 ↓
Hi High (pH 8-9.5) 2.57 5.15 -14.37 1 6 0 75 349.818 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-difluorophenyl)-2-[(2R)-2-(1,3-dioxolan-2-yl)-1-piperidyl]acetamide N-(3,4-difluorophenyl)-2-[(2R)-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) 2.47 6.44 -41.17 2 5 1 52 327.351 4 ↓
Hi High (pH 8-9.5) 2.47 4.47 -9.98 1 5 0 51 326.343 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-difluorophenyl)-2-[(2S)-2-(1,3-dioxolan-2-yl)-1-piperidyl]acetamide N-(3,4-difluorophenyl)-2-[(2S)-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) 2.47 6.42 -42.89 2 5 1 52 327.351 4 ↓
Hi High (pH 8-9.5) 2.47 4.48 -13.75 1 5 0 51 326.343 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-2-(1,3-dioxolan-2-yl)-1-piperidyl]-N-(4-methoxyphenyl)acetamide 2-[(2R)-2-(1,3-dioxolan-2-yl)-1-…

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) 2.27 5.62 -37.54 2 6 1 61 321.397 5 ↓
Hi High (pH 8-9.5) 2.27 3.64 -11.18 1 6 0 60 320.389 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-2-(1,3-dioxolan-2-yl)-1-piperidyl]-N-(4-methoxyphenyl)acetamide 2-[(2S)-2-(1,3-dioxolan-2-yl)-1-…

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) 2.27 5.59 -37.52 2 6 1 61 321.397 5 ↓
Hi High (pH 8-9.5) 2.27 3.65 -11.03 1 6 0 60 320.389 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) 2.36 6.97 -41.91 2 7 1 78 349.407 6 ↓
Hi High (pH 8-9.5) 2.36 5 -18.1 1 7 0 77 348.399 6 ↓

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) 2.36 6.95 -38.71 2 7 1 78 349.407 6 ↓
Hi High (pH 8-9.5) 2.36 4.99 -17.27 1 7 0 77 348.399 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-acetylphenyl)-2-[(2R)-2-(1,3-dioxolan-2-yl)-1-piperidyl]acetamide N-(3-acetylphenyl)-2-[(2R)-2-(1,…

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) 2.09 6.74 -41.22 2 6 1 69 333.408 5 ↓
Hi High (pH 8-9.5) 2.09 4.76 -19.69 1 6 0 68 332.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-acetylphenyl)-2-[(2S)-2-(1,3-dioxolan-2-yl)-1-piperidyl]acetamide N-(3-acetylphenyl)-2-[(2S)-2-(1,…

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) 2.09 6.69 -40.28 2 6 1 69 333.408 5 ↓
Hi High (pH 8-9.5) 2.09 4.76 -18.78 1 6 0 68 332.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-2-(1,3-dioxolan-2-yl)-1-piperidyl]-N-ethyl-N-phenyl-acetamide 2-[(2R)-2-(1,3-dioxolan-2-yl)-1-…

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) 2.47 8.85 -34.64 1 5 1 43 319.425 5 ↓
Mid Mid (pH 6-8) 2.47 6.84 -10.99 0 5 0 42 318.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-2-(1,3-dioxolan-2-yl)-1-piperidyl]-N-ethyl-N-phenyl-acetamide 2-[(2S)-2-(1,3-dioxolan-2-yl)-1-…

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) 2.47 8.82 -34.32 1 5 1 43 319.425 5 ↓
Mid Mid (pH 6-8) 2.47 6.72 -10.76 0 5 0 42 318.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-2-(1,3-dioxolan-2-yl)-1-piperidyl]-N-(4-methyl-3-nitro-phenyl)acetamide 2-[(2R)-2-(1,3-dioxolan-2-yl)-1-…

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) 2.55 7.68 -41.82 2 8 1 98 350.395 5 ↓
Hi High (pH 8-9.5) 2.55 5.71 -10.62 1 8 0 97 349.387 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-2-(1,3-dioxolan-2-yl)-1-piperidyl]-N-(4-methyl-3-nitro-phenyl)acetamide 2-[(2S)-2-(1,3-dioxolan-2-yl)-1-…

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) 2.55 7.62 -42.39 2 8 1 98 350.395 5 ↓
Hi High (pH 8-9.5) 2.55 5.66 -10.88 1 8 0 97 349.387 5 ↓

Parameters Provided:

ring.id = 326765
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 = 326765 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=326765&filter.purchasability=annotated

Embed Link to Results