UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

51925372
51925372
51925374
51925374
26439305
26439305

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-amino-1-piperidyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]acetamide 2-(4-amino-1-piperidyl)-N-[[(2R)…

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) -0.41 -0.75 -45.85 4 5 1 69 242.343 4 ↓
Lo Low (pH 4.5-6) -0.41 1.43 -105.73 5 5 2 70 243.351 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-amino-1-piperidyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]acetamide 2-(4-amino-1-piperidyl)-N-[[(2S)…

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) -0.41 -0.75 -45.73 4 5 1 69 242.343 4 ↓
Lo Low (pH 4.5-6) -0.41 1.43 -105.43 5 5 2 70 243.351 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-1-[2-oxo-2-[[(2S)-tetrahydrofuran-2-yl]methylamino]ethyl]piperidine-4-carboxylic 4-methyl-1-[2-oxo-2-[[(2S)-tetra…

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) 0.59 5 -63.58 2 6 0 83 284.356 5 ↓
Hi High (pH 8-9.5) 0.59 2.84 -56.09 1 6 -1 82 283.348 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-1-[2-oxo-2-[[(2R)-tetrahydrofuran-2-yl]methylamino]ethyl]piperidine-4-carboxylic 4-methyl-1-[2-oxo-2-[[(2R)-tetra…

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) 0.59 5.04 -63.71 2 6 0 83 284.356 5 ↓
Hi High (pH 8-9.5) 0.59 2.88 -56.12 1 6 -1 82 283.348 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-[2-oxo-2-[[(2S)-tetrahydrofuran-2-yl]methylamino]ethyl]piperidine-4-carboxylic 4-ethyl-1-[2-oxo-2-[[(2S)-tetrah…

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) 0.92 5.48 -42.55 2 6 0 83 298.383 6 ↓
Hi High (pH 8-9.5) 0.92 3.3 -48.03 1 6 -1 82 297.375 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-[2-oxo-2-[[(2R)-tetrahydrofuran-2-yl]methylamino]ethyl]piperidine-4-carboxylic 4-ethyl-1-[2-oxo-2-[[(2R)-tetrah…

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) 0.92 5.51 -62.91 2 6 0 83 298.383 6 ↓
Hi High (pH 8-9.5) 0.92 3.33 -55.4 1 6 -1 82 297.375 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[2-oxo-2-[[(2S)-tetrahydrofuran-2-yl]methylamino]ethyl]piperidine-3-carboxylic (3S)-3-methyl-1-[2-oxo-2-[[(2S)-…

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) 0.59 5.2 -47.41 2 6 0 83 284.356 5 ↓
Hi High (pH 8-9.5) 0.59 3.41 -49.18 1 6 -1 82 283.348 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-[2-oxo-2-[[(2S)-tetrahydrofuran-2-yl]methylamino]ethyl]piperidine-3-carboxylic (3R)-3-methyl-1-[2-oxo-2-[[(2S)-…

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) 0.59 5.17 -46.5 2 6 0 83 284.356 5 ↓
Hi High (pH 8-9.5) 0.59 3.38 -48.59 1 6 -1 82 283.348 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-[2-oxo-2-[[(2S)-tetrahydrofuran-2-yl]methylamino]ethyl]piperidine-3-carboxylic (3S)-3-ethyl-1-[2-oxo-2-[[(2S)-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) 0.92 5.74 -42.74 2 6 0 83 298.383 6 ↓
Hi High (pH 8-9.5) 0.92 4.23 -54.52 1 6 -1 82 297.375 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-[2-oxo-2-[[(2S)-tetrahydrofuran-2-yl]methylamino]ethyl]piperidine-3-carboxylic (3R)-3-ethyl-1-[2-oxo-2-[[(2S)-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) 0.92 5.63 -45.11 2 6 0 83 298.383 6 ↓
Hi High (pH 8-9.5) 0.92 3.85 -47.52 1 6 -1 82 297.375 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(2-aminoethyl)-1-piperidyl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]acetamide 2-[4-(2-aminoethyl)-1-piperidyl]…

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) 0.36 2.8 -95.65 5 5 2 70 271.405 6 ↓
Hi High (pH 8-9.5) 0.36 0.63 -48.64 4 5 1 69 270.397 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(2-aminoethyl)-1-piperidyl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]acetamide 2-[4-(2-aminoethyl)-1-piperidyl]…

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) 0.36 2.8 -95.59 5 5 2 70 271.405 6 ↓
Hi High (pH 8-9.5) 0.36 0.63 -48.64 4 5 1 69 270.397 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[2-(methylamino)ethyl]-1-piperidyl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]acetamide 2-[4-[2-(methylamino)ethyl]-1-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) 1.34 4.69 -91.33 4 5 2 59 285.432 7 ↓
Hi High (pH 8-9.5) 1.34 2.52 -43.85 3 5 1 58 284.424 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[2-(methylamino)ethyl]-1-piperidyl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]acetamide 2-[4-[2-(methylamino)ethyl]-1-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) 1.34 4.73 -91.26 4 5 2 59 285.432 7 ↓
Hi High (pH 8-9.5) 1.34 2.56 -43.74 3 5 1 58 284.424 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-2-[2-(methylamino)ethyl]-1-piperidyl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]acetamide 2-[(2S)-2-[2-(methylamino)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) 1.27 3.06 -42.42 3 5 1 58 284.424 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-2-[2-(methylamino)ethyl]-1-piperidyl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]acetamide 2-[(2R)-2-[2-(methylamino)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) 1.27 2.48 -48.56 3 5 1 58 284.424 7 ↓

Parameters Provided:

ring.id = 110559
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 = 110559 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=110559&filter.purchasability=annotated

Embed Link to Results