UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-1-[(3R)-3-methylthiomorpholin-4-yl]propan-2-amine (2R)-2-cyclopropyl-1-[(3R)-3-met…

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) 1.77 3.14 -38.83 3 2 1 31 215.386 3 ↓
Mid Mid (pH 6-8) 1.77 5.16 -114.4 4 2 2 32 216.394 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-1-[(3S)-3-methylthiomorpholin-4-yl]propan-2-amine (2R)-2-cyclopropyl-1-[(3S)-3-met…

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) 1.77 3.41 -36.5 3 2 1 31 215.386 3 ↓
Mid Mid (pH 6-8) 1.77 5.45 -111.19 4 2 2 32 216.394 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-1-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]propan-2-amine (2R)-2-cyclopropyl-1-[(2S,6R)-2,…

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) 2.17 4.72 -43.97 3 2 1 31 229.413 3 ↓
Mid Mid (pH 6-8) 2.17 6.22 -115.94 4 2 2 32 230.421 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-1-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]propan-2-amine (2R)-2-cyclopropyl-1-[(2S,6S)-2,…

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) 2.17 5.19 -44.19 3 2 1 31 229.413 3 ↓
Mid Mid (pH 6-8) 2.17 6.28 -115.12 4 2 2 32 230.421 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-1-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]propan-2-amine (2R)-2-cyclopropyl-1-[(2R,6R)-2,…

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) 2.17 5.57 -41.34 3 2 1 31 229.413 3 ↓
Mid Mid (pH 6-8) 2.17 6.82 -117.98 4 2 2 32 230.421 3 ↓

Parameters Provided:

ring.id = 445758
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 = 445758 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=445758&filter.purchasability=annotated

Embed Link to Results