UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2,2-dimethyl-tetrahydropyran-4-amine (4R)-N-[[(2R)-1,4-dioxan-2-yl]me…

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) 0.91 2.66 -40.31 2 4 1 44 230.328 3 ↓
Hi High (pH 8-9.5) 0.91 1.45 -4.4 1 4 0 40 229.32 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2,2-dimethyl-tetrahydropyran-4-amine (4S)-N-[[(2R)-1,4-dioxan-2-yl]me…

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) 0.91 2.66 -40.9 2 4 1 44 230.328 3 ↓
Hi High (pH 8-9.5) 0.91 1.42 -4.91 1 4 0 40 229.32 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-2,2-dimethyl-tetrahydropyran-4-amine (4R)-N-[[(2S)-1,4-dioxan-2-yl]me…

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) 0.91 2.69 -40.74 2 4 1 44 230.328 3 ↓
Hi High (pH 8-9.5) 0.91 1.55 -3.91 1 4 0 40 229.32 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-2,2-dimethyl-tetrahydropyran-4-amine (4S)-N-[[(2S)-1,4-dioxan-2-yl]me…

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) 0.91 2.69 -40.14 2 4 1 44 230.328 3 ↓
Hi High (pH 8-9.5) 0.91 1.51 -4.04 1 4 0 40 229.32 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-ethyl-tetrahydropyran-4-amine (2R,4R)-N-[[(2R)-1,4-dioxan-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) 0.97 3.11 -40.1 2 4 1 44 230.328 4 ↓
Hi High (pH 8-9.5) 0.97 1.88 -4.26 1 4 0 40 229.32 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-ethyl-tetrahydropyran-4-amine (2S,4R)-N-[[(2R)-1,4-dioxan-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) 0.97 3.29 -39.41 2 4 1 44 230.328 4 ↓
Hi High (pH 8-9.5) 0.97 2.15 -4 1 4 0 40 229.32 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-ethyl-tetrahydropyran-4-amine (2R,4S)-N-[[(2R)-1,4-dioxan-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) 0.97 3.28 -40.35 2 4 1 44 230.328 4 ↓
Hi High (pH 8-9.5) 0.97 2.36 -4.28 1 4 0 40 229.32 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-ethyl-tetrahydropyran-4-amine (2S,4S)-N-[[(2R)-1,4-dioxan-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) 0.97 3.11 -40.78 2 4 1 44 230.328 4 ↓
Hi High (pH 8-9.5) 0.97 1.86 -4.71 1 4 0 40 229.32 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-methyl-tetrahydropyran-4-amine (2R,4R)-N-[[(2R)-1,4-dioxan-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) 0.46 2.28 -39.98 2 4 1 44 216.301 3 ↓
Hi High (pH 8-9.5) 0.46 1.05 -4.4 1 4 0 40 215.293 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-methyl-tetrahydropyran-4-amine (2S,4R)-N-[[(2R)-1,4-dioxan-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) 0.46 2.01 -39.75 2 4 1 44 216.301 3 ↓
Hi High (pH 8-9.5) 0.46 0.8 -4.39 1 4 0 40 215.293 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-methyl-tetrahydropyran-4-amine (2R,4S)-N-[[(2R)-1,4-dioxan-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) 0.46 2.01 -40.27 2 4 1 44 216.301 3 ↓
Hi High (pH 8-9.5) 0.46 0.77 -4.82 1 4 0 40 215.293 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-methyl-tetrahydropyran-4-amine (2S,4S)-N-[[(2R)-1,4-dioxan-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) 0.46 2.28 -40.6 2 4 1 44 216.301 3 ↓
Hi High (pH 8-9.5) 0.46 1.04 -4.88 1 4 0 40 215.293 3 ↓

Parameters Provided:

ring.id = 490150
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 = 490150 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=490150&filter.purchasability=annotated

Embed Link to Results