UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36878896
36878896
36878935
36878935
36878960
36878960

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(oxan-4-ylamino)piperidine-1-carboxylate tert-butyl 4-(oxan-4-ylamino)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) 1.93 5.32 -46.69 2 5 1 55 285.408 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-tetrahydropyran-4-yl-piperidin-4-amine N-ethyl-N-tetrahydropyran-4-yl-p…

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 2.39 -40.88 2 3 1 29 213.345 3 ↓
Mid Mid (pH 6-8) 0.92 4.39 -101.88 3 3 2 30 214.353 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-propyl-N-tetrahydropyran-4-yl-piperidin-4-amine N-propyl-N-tetrahydropyran-4-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) 1.42 3.07 -40.84 2 3 1 29 227.372 4 ↓
Mid Mid (pH 6-8) 1.42 5.03 -102.53 3 3 2 30 228.38 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4R)-2,2-dimethyltetrahydropyran-4-yl]-1-methyl-piperidin-4-amine N-[(4R)-2,2-dimethyltetrahydropy…

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) 1.70 5.66 -105.69 3 3 2 30 228.38 2 ↓
Mid Mid (pH 6-8) 1.70 3.26 -38.72 2 3 1 29 227.372 2 ↓
Mid Mid (pH 6-8) 1.70 4.65 -35.75 2 3 1 26 227.372 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4S)-2,2-dimethyltetrahydropyran-4-yl]-1-methyl-piperidin-4-amine N-[(4S)-2,2-dimethyltetrahydropy…

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) 1.70 5.66 -105.66 3 3 2 30 228.38 2 ↓
Mid Mid (pH 6-8) 1.70 3.26 -38.72 2 3 1 29 227.372 2 ↓
Mid Mid (pH 6-8) 1.70 4.65 -35.11 2 3 1 26 227.372 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,4R)-2-ethyltetrahydropyran-4-yl]-1-methyl-piperidin-4-amine N-[(2R,4R)-2-ethyltetrahydropyra…

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) 1.76 5.08 -35.23 2 3 1 26 227.372 3 ↓
Mid Mid (pH 6-8) 1.76 3.7 -38.68 2 3 1 29 227.372 3 ↓
Mid Mid (pH 6-8) 1.76 6.09 -104.94 3 3 2 30 228.38 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,4R)-2-ethyltetrahydropyran-4-yl]-1-methyl-piperidin-4-amine N-[(2S,4R)-2-ethyltetrahydropyra…

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) 1.76 5.32 -34.56 2 3 1 26 227.372 3 ↓
Mid Mid (pH 6-8) 1.76 6.25 -104.82 3 3 2 30 228.38 3 ↓
Mid Mid (pH 6-8) 1.76 3.86 -37.84 2 3 1 29 227.372 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,4S)-2-ethyltetrahydropyran-4-yl]-1-methyl-piperidin-4-amine N-[(2R,4S)-2-ethyltetrahydropyra…

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) 1.76 5.34 -34.78 2 3 1 26 227.372 3 ↓
Mid Mid (pH 6-8) 1.76 6.27 -104.8 3 3 2 30 228.38 3 ↓
Mid Mid (pH 6-8) 1.76 3.88 -37.78 2 3 1 29 227.372 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,4S)-2-ethyltetrahydropyran-4-yl]-1-methyl-piperidin-4-amine N-[(2S,4S)-2-ethyltetrahydropyra…

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) 1.76 5.08 -34.59 2 3 1 26 227.372 3 ↓
Mid Mid (pH 6-8) 1.76 3.7 -38.66 2 3 1 29 227.372 3 ↓
Mid Mid (pH 6-8) 1.76 6.09 -104.95 3 3 2 30 228.38 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-[(2R,4R)-2-methyltetrahydropyran-4-yl]piperidin-4-amine 1-methyl-N-[(2R,4R)-2-methyltetr…

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) 1.25 4.26 -34.66 2 3 1 26 213.345 2 ↓
Mid Mid (pH 6-8) 1.25 2.85 -38.47 2 3 1 29 213.345 2 ↓
Mid Mid (pH 6-8) 1.25 5.24 -104.56 3 3 2 30 214.353 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-[(2S,4R)-2-methyltetrahydropyran-4-yl]piperidin-4-amine 1-methyl-N-[(2S,4R)-2-methyltetr…

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) 1.25 3.99 -34.75 2 3 1 26 213.345 2 ↓
Mid Mid (pH 6-8) 1.25 4.97 -104.43 3 3 2 30 214.353 2 ↓
Mid Mid (pH 6-8) 1.25 2.58 -38.21 2 3 1 29 213.345 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-[(2R,4S)-2-methyltetrahydropyran-4-yl]piperidin-4-amine 1-methyl-N-[(2R,4S)-2-methyltetr…

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) 1.25 3.99 -34.82 2 3 1 26 213.345 2 ↓
Mid Mid (pH 6-8) 1.25 5 -104.43 3 3 2 30 214.353 2 ↓
Mid Mid (pH 6-8) 1.25 2.6 -38.18 2 3 1 29 213.345 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-[(2S,4S)-2-methyltetrahydropyran-4-yl]piperidin-4-amine 1-methyl-N-[(2S,4S)-2-methyltetr…

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) 1.25 4.26 -34.73 2 3 1 26 213.345 2 ↓
Mid Mid (pH 6-8) 1.25 2.87 -38.42 2 3 1 29 213.345 2 ↓
Mid Mid (pH 6-8) 1.25 5.27 -104.55 3 3 2 30 214.353 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-N-[(2R,4R)-2-methyltetrahydropyran-4-yl]piperidin-4-amine 1-ethyl-N-[(2R,4R)-2-methyltetra…

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) 1.63 4.9 -34.34 2 3 1 26 227.372 3 ↓
Mid Mid (pH 6-8) 1.63 5.9 -104.87 3 3 2 30 228.38 3 ↓
Mid Mid (pH 6-8) 1.63 3.66 -38.44 2 3 1 29 227.372 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-N-[(2R,4S)-2-methyltetrahydropyran-4-yl]piperidin-4-amine 1-ethyl-N-[(2R,4S)-2-methyltetra…

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) 1.63 4.64 -33.78 2 3 1 26 227.372 3 ↓
Mid Mid (pH 6-8) 1.63 5.65 -104.72 3 3 2 30 228.38 3 ↓
Mid Mid (pH 6-8) 1.63 3.41 -38.16 2 3 1 29 227.372 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-N-[(2S,4R)-2-methyltetrahydropyran-4-yl]piperidin-4-amine 1-ethyl-N-[(2S,4R)-2-methyltetra…

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) 1.63 4.63 -34.42 2 3 1 26 227.372 3 ↓
Mid Mid (pH 6-8) 1.63 5.62 -104.76 3 3 2 30 228.38 3 ↓
Mid Mid (pH 6-8) 1.63 3.38 -38.17 2 3 1 29 227.372 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-N-[(2S,4S)-2-methyltetrahydropyran-4-yl]piperidin-4-amine 1-ethyl-N-[(2S,4S)-2-methyltetra…

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) 1.63 4.91 -33.66 2 3 1 26 227.372 3 ↓
Mid Mid (pH 6-8) 1.63 5.92 -105.04 3 3 2 30 228.38 3 ↓
Mid Mid (pH 6-8) 1.63 3.68 -38.37 2 3 1 29 227.372 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-piperidylamino)tetrahydropyran-4-carboxylic 4-(4-piperidylamino)tetrahydropy…

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) -2.37 1.72 -61.24 3 5 0 78 228.292 3 ↓
Mid Mid (pH 6-8) -2.37 2.55 -75.83 4 5 1 83 229.3 3 ↓

Parameters Provided:

ring.id = 122470
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 = 122470 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=122470&filter.purchasability=annotated

Embed Link to Results