UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-(3,5-dihydro-2H-1,4-benz…

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) 0.01 0.37 -65.51 3 5 1 74 297.4 2 ↓
Hi High (pH 8-9.5) 0.01 -0.41 -13.24 2 5 0 73 296.392 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,1-dioxo-thiolan-3-yl]methanamine [(3R)-3-(3,5-dihydro-2H-1,4-benz…

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) 0.01 0.32 -67.73 3 5 1 74 297.4 2 ↓
Hi High (pH 8-9.5) 0.01 -0.2 -12.85 2 5 0 73 296.392 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,1-dioxo-thiolan-3-amine (3R,4S)-4-(3,5-dihydro-2H-1,4-be…

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) -0.28 0.36 -12.53 2 5 0 73 282.365 1 ↓
Mid Mid (pH 6-8) -0.28 1.79 -50.34 3 5 1 74 283.373 1 ↓
Mid Mid (pH 6-8) -0.28 0.69 -61.78 3 5 1 74 283.373 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,1-dioxo-thiolan-3-amine (3R,4R)-4-(3,5-dihydro-2H-1,4-be…

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) -0.28 -0.94 -11.87 2 5 0 73 282.365 1 ↓
Mid Mid (pH 6-8) -0.28 -0.88 -64.8 3 5 1 74 283.373 1 ↓
Mid Mid (pH 6-8) -0.28 0.94 -48.27 3 5 1 74 283.373 1 ↓

Parameters Provided:

ring.id = 333259
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 = 333259 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=333259&filter.purchasability=annotated

Embed Link to Results