UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-1-methyl-3-[(3R)-3-methylthiomorpholin-4-yl]pyrrolidin-3-yl]methanamine [(3S)-1-methyl-3-[(3R)-3-methylt…

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) 0.08 2.95 -37.79 3 3 1 34 230.401 2 ↓
Mid Mid (pH 6-8) 0.08 2.92 -114.2 4 3 2 35 231.409 2 ↓
Mid Mid (pH 6-8) 0.08 0.23 -42.48 3 3 1 34 230.401 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-1-methyl-3-[(3S)-3-methylthiomorpholin-4-yl]pyrrolidin-3-yl]methanamine [(3S)-1-methyl-3-[(3S)-3-methylt…

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) 0.08 2.54 -38.13 3 3 1 34 230.401 2 ↓
Mid Mid (pH 6-8) 0.08 2.68 -116.81 4 3 2 35 231.409 2 ↓
Mid Mid (pH 6-8) 0.08 -0.01 -43.94 3 3 1 34 230.401 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-4-[(3R)-pyrrolidin-3-yl]thiomorpholine (3R)-3-methyl-4-[(3R)-pyrrolidin…

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) 0.96 1.22 -1.93 1 2 0 15 186.324 1 ↓
Mid Mid (pH 6-8) 0.96 2.64 -41.75 2 2 1 20 187.332 1 ↓
Lo Low (pH 4.5-6) 0.96 4.6 -110.41 3 2 2 21 188.34 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-4-[(3R)-pyrrolidin-3-yl]thiomorpholine (3S)-3-methyl-4-[(3R)-pyrrolidin…

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) 0.96 1.14 -2.05 1 2 0 15 186.324 1 ↓
Mid Mid (pH 6-8) 0.96 2.6 -41.14 2 2 1 20 187.332 1 ↓
Lo Low (pH 4.5-6) 0.96 4.53 -109.24 3 2 2 21 188.34 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-4-[(3R)-3-methylthiomorpholin-4-yl]pyrrolidin-3-ol (3S,4R)-4-[(3R)-3-methylthiomorp…

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) 0.05 0.01 -44.33 3 3 1 40 203.331 1 ↓
Hi High (pH 8-9.5) 0.05 -1.44 -3.38 2 3 0 35 202.323 1 ↓
Mid Mid (pH 6-8) 0.05 0.34 -29.69 3 3 1 37 203.331 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-4-[(3S)-3-methylthiomorpholin-4-yl]pyrrolidin-3-ol (3S,4R)-4-[(3S)-3-methylthiomorp…

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) 0.05 0.05 -44.28 3 3 1 40 203.331 1 ↓
Hi High (pH 8-9.5) 0.05 -1.4 -2.87 2 3 0 35 202.323 1 ↓
Mid Mid (pH 6-8) 0.05 0.68 -30.4 3 3 1 37 203.331 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]-1-methyl-pyrrolidin-3-yl]methanamine [(3S)-3-[(2S,6R)-2,6-dimethylthi…

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) 0.48 3.25 -38.65 3 3 1 34 244.428 2 ↓
Mid Mid (pH 6-8) 0.48 4.01 -115.77 4 3 2 35 245.436 2 ↓
Mid Mid (pH 6-8) 0.48 1.14 -48.9 3 3 1 34 244.428 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-1-methyl-pyrrolidin-3-yl]methanamine [(3S)-3-[(2S,6S)-2,6-dimethylthi…

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) 0.48 4.23 -38.24 3 3 1 34 244.428 2 ↓
Mid Mid (pH 6-8) 0.48 2.06 -42.91 3 3 1 34 244.428 2 ↓
Mid Mid (pH 6-8) 0.48 4.47 -117.71 4 3 2 35 245.436 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]-1-methyl-pyrrolidin-3-yl]methanamine [(3S)-3-[(2R,6R)-2,6-dimethylthi…

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) 0.48 3.72 -38.38 3 3 1 34 244.428 2 ↓
Mid Mid (pH 6-8) 0.48 4.47 -116.88 4 3 2 35 245.436 2 ↓
Mid Mid (pH 6-8) 0.48 1.57 -48.49 3 3 1 34 244.428 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-2,6-dimethyl-4-[(3R)-pyrrolidin-3-yl]thiomorpholine (2S,6R)-2,6-dimethyl-4-[(3R)-pyr…

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) 1.36 3.56 -42.16 2 2 1 20 201.359 1 ↓
Hi High (pH 8-9.5) 1.36 2.33 -2.11 1 2 0 15 200.351 1 ↓
Lo Low (pH 4.5-6) 1.36 5.81 -113.75 3 2 2 21 202.367 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2,6-dimethyl-4-[(3R)-pyrrolidin-3-yl]thiomorpholine (2S,6S)-2,6-dimethyl-4-[(3R)-pyr…

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) 1.36 4.23 -41.72 2 2 1 20 201.359 1 ↓
Hi High (pH 8-9.5) 1.36 2.52 -1.88 1 2 0 15 200.351 1 ↓
Lo Low (pH 4.5-6) 1.36 5.85 -112.84 3 2 2 21 202.367 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2,6-dimethyl-4-[(3R)-pyrrolidin-3-yl]thiomorpholine (2R,6R)-2,6-dimethyl-4-[(3R)-pyr…

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) 1.36 4.03 -42.05 2 2 1 20 201.359 1 ↓
Hi High (pH 8-9.5) 1.36 2.8 -1.93 1 2 0 15 200.351 1 ↓
Lo Low (pH 4.5-6) 1.36 4.41 -33.82 2 2 1 16 201.359 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-4-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]pyrrolidin-3-ol (3S,4R)-4-[(2S,6R)-2,6-dimethylt…

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) 0.44 1.05 -44.97 3 3 1 40 217.358 1 ↓
Hi High (pH 8-9.5) 0.44 -0.4 -3.71 2 3 0 35 216.35 1 ↓
Mid Mid (pH 6-8) 0.44 1.53 -31.32 3 3 1 37 217.358 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-4-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]pyrrolidin-3-ol (3S,4R)-4-[(2S,6S)-2,6-dimethylt…

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) 0.44 1.66 -45.01 3 3 1 40 217.358 1 ↓
Hi High (pH 8-9.5) 0.44 0.21 -3.28 2 3 0 35 216.35 1 ↓
Mid Mid (pH 6-8) 0.44 1.68 -30.93 3 3 1 37 217.358 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-4-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]pyrrolidin-3-ol (3S,4R)-4-[(2R,6R)-2,6-dimethylt…

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) 0.44 1.5 -44.94 3 3 1 40 217.358 1 ↓
Hi High (pH 8-9.5) 0.44 0.05 -3.36 2 3 0 35 216.35 1 ↓
Mid Mid (pH 6-8) 0.44 1.58 -30.84 3 3 1 37 217.358 1 ↓

Parameters Provided:

ring.id = 445245
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 = 445245 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=445245&filter.purchasability=annotated

Embed Link to Results