UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(3R)-3-methylthiomorpholin-4-yl]tetrahydropyran-4-yl]methanamine [4-[(3R)-3-methylthiomorpholin-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) 0.31 1.36 -48.34 3 3 1 40 231.385 2 ↓
Hi High (pH 8-9.5) 0.31 1.04 -2.86 2 3 0 38 230.377 2 ↓
Lo Low (pH 4.5-6) 0.31 2.87 -122.4 4 3 2 41 232.393 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(3S)-3-methylthiomorpholin-4-yl]tetrahydropyran-4-yl]methanamine [4-[(3S)-3-methylthiomorpholin-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) 0.31 1.18 -47.82 3 3 1 40 231.385 2 ↓
Hi High (pH 8-9.5) 0.31 0.85 -3.53 2 3 0 38 230.377 2 ↓
Lo Low (pH 4.5-6) 0.31 2.86 -123.41 4 3 2 41 232.393 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4S)-2-ethyl-4-thiomorpholino-tetrahydropyran-4-yl]methanamine [(2R,4S)-2-ethyl-4-thiomorpholin…

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) 0.84 3.34 -49.13 3 3 1 40 245.412 3 ↓
Hi High (pH 8-9.5) 0.84 3.32 -2.83 2 3 0 38 244.404 3 ↓
Lo Low (pH 4.5-6) 0.84 4.71 -124.42 4 3 2 41 246.42 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4S)-2-ethyl-4-thiomorpholino-tetrahydropyran-4-yl]methanamine [(2S,4S)-2-ethyl-4-thiomorpholin…

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) 0.84 2.63 -49.43 3 3 1 40 245.412 3 ↓
Hi High (pH 8-9.5) 0.84 1.87 -2.7 2 3 0 38 244.404 3 ↓
Lo Low (pH 4.5-6) 0.84 4.25 -129.14 4 3 2 41 246.42 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4R)-2-ethyl-4-thiomorpholino-tetrahydropyran-4-yl]methanamine [(2R,4R)-2-ethyl-4-thiomorpholin…

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) 0.84 2.5 -49.55 3 3 1 40 245.412 3 ↓
Hi High (pH 8-9.5) 0.84 2.17 -2.35 2 3 0 38 244.404 3 ↓
Lo Low (pH 4.5-6) 0.84 4.24 -129.65 4 3 2 41 246.42 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4R)-2-ethyl-4-thiomorpholino-tetrahydropyran-4-yl]methanamine [(2S,4R)-2-ethyl-4-thiomorpholin…

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) 0.84 3.27 -48.83 3 3 1 40 245.412 3 ↓
Hi High (pH 8-9.5) 0.84 3.02 -2.35 2 3 0 38 244.404 3 ↓
Lo Low (pH 4.5-6) 0.84 4.71 -124.83 4 3 2 41 246.42 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4S)-2-methyl-4-thiomorpholino-tetrahydropyran-4-yl]methanamine [(2R,4S)-2-methyl-4-thiomorpholi…

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 2.51 -49.21 3 3 1 40 231.385 2 ↓
Hi High (pH 8-9.5) 0.34 2.49 -2.97 2 3 0 38 230.377 2 ↓
Lo Low (pH 4.5-6) 0.34 3.89 -123.56 4 3 2 41 232.393 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4S)-2-methyl-4-thiomorpholino-tetrahydropyran-4-yl]methanamine [(2S,4S)-2-methyl-4-thiomorpholi…

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 1.8 -49.5 3 3 1 40 231.385 2 ↓
Hi High (pH 8-9.5) 0.34 1.04 -2.87 2 3 0 38 230.377 2 ↓
Lo Low (pH 4.5-6) 0.34 3.42 -128.33 4 3 2 41 232.393 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4R)-2-methyl-4-thiomorpholino-tetrahydropyran-4-yl]methanamine [(2R,4R)-2-methyl-4-thiomorpholi…

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 1.74 -49.72 3 3 1 40 231.385 2 ↓
Hi High (pH 8-9.5) 0.34 1.03 -2.89 2 3 0 38 230.377 2 ↓
Lo Low (pH 4.5-6) 0.34 3.42 -128.48 4 3 2 41 232.393 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4R)-2-methyl-4-thiomorpholino-tetrahydropyran-4-yl]methanamine [(2S,4R)-2-methyl-4-thiomorpholi…

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 2.52 -49.34 3 3 1 40 231.385 2 ↓
Hi High (pH 8-9.5) 0.34 2.46 -3.06 2 3 0 38 230.377 2 ↓
Lo Low (pH 4.5-6) 0.34 3.89 -123.52 4 3 2 41 232.393 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S)-2,2-dimethyl-4-thiomorpholino-tetrahydropyran-4-yl]methanamine [(4S)-2,2-dimethyl-4-thiomorphol…

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) 0.79 2.04 -49.53 3 3 1 40 245.412 2 ↓
Lo Low (pH 4.5-6) 0.79 3.63 -129.2 4 3 2 41 246.42 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R)-2,2-dimethyl-4-thiomorpholino-tetrahydropyran-4-yl]methanamine [(4R)-2,2-dimethyl-4-thiomorphol…

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) 0.79 2.02 -49.56 3 3 1 40 245.412 2 ↓
Lo Low (pH 4.5-6) 0.79 3.63 -129.03 4 3 2 41 246.42 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4S)-2-methyl-4-[(3S)-3-methylthiomorpholin-4-yl]tetrahydropyran-4-yl]methanamine [(2R,4S)-2-methyl-4-[(3S)-3-meth…

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) 0.67 2.38 -49.21 3 3 1 40 245.412 2 ↓
Hi High (pH 8-9.5) 0.67 2.1 -3 2 3 0 38 244.404 2 ↓
Lo Low (pH 4.5-6) 0.67 3.86 -120.22 4 3 2 41 246.42 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4S)-2-methyl-4-[(3S)-3-methylthiomorpholin-4-yl]tetrahydropyran-4-yl]methanamine [(2S,4S)-2-methyl-4-[(3S)-3-meth…

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) 0.67 1.91 -48.2 3 3 1 40 245.412 2 ↓
Hi High (pH 8-9.5) 0.67 1.59 -2.33 2 3 0 38 244.404 2 ↓
Lo Low (pH 4.5-6) 0.67 3.61 -125.2 4 3 2 41 246.42 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4R)-2-methyl-4-[(3S)-3-methylthiomorpholin-4-yl]tetrahydropyran-4-yl]methanamine [(2R,4R)-2-methyl-4-[(3S)-3-meth…

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) 0.67 1.92 -48.39 3 3 1 40 245.412 2 ↓
Hi High (pH 8-9.5) 0.67 1.6 -2.33 2 3 0 38 244.404 2 ↓
Lo Low (pH 4.5-6) 0.67 3.61 -125.24 4 3 2 41 246.42 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4R)-2-methyl-4-[(3S)-3-methylthiomorpholin-4-yl]tetrahydropyran-4-yl]methanamine [(2S,4R)-2-methyl-4-[(3S)-3-meth…

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) 0.67 2.37 -49.3 3 3 1 40 245.412 2 ↓
Hi High (pH 8-9.5) 0.67 2.08 -2.95 2 3 0 38 244.404 2 ↓
Lo Low (pH 4.5-6) 0.67 3.85 -120.06 4 3 2 41 246.42 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]tetrahydropyran-4-yl]methanamine [4-[(2S,6R)-2,6-dimethylthiomorp…

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) 0.70 2.34 -49.6 3 3 1 40 245.412 2 ↓
Hi High (pH 8-9.5) 0.70 1.63 -3.06 2 3 0 38 244.404 2 ↓
Lo Low (pH 4.5-6) 0.70 4.03 -128.08 4 3 2 41 246.42 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]tetrahydropyran-4-yl]methanamine [4-[(2S,6S)-2,6-dimethylthiomorp…

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) 0.70 2.96 -48.97 3 3 1 40 245.412 2 ↓
Hi High (pH 8-9.5) 0.70 2.1 -2.74 2 3 0 38 244.404 2 ↓
Lo Low (pH 4.5-6) 0.70 4.14 -124.91 4 3 2 41 246.42 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]tetrahydropyran-4-yl]methanamine [4-[(2R,6R)-2,6-dimethylthiomorp…

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) 0.70 2.87 -50.64 3 3 1 40 245.412 2 ↓
Hi High (pH 8-9.5) 0.70 2.08 -2.84 2 3 0 38 244.404 2 ↓
Lo Low (pH 4.5-6) 0.70 4.09 -126.44 4 3 2 41 246.42 2 ↓

Parameters Provided:

ring.id = 445295
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 = 445295 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=445295&filter.purchasability=annotated

Embed Link to Results