UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-(chloromethyl)thiazol-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[[4-(chloromethyl)thiazol-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) 2.49 5.41 -7.68 0 3 0 25 294.807 3 ↓
Lo Low (pH 4.5-6) 2.49 7.5 -39.07 1 3 1 27 295.815 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-[4-(chloromethyl)thiazol-2-yl]ethyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[(1S)-1-[4-(chloromethyl)thiaz…

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) 3.05 5.99 -7.2 0 3 0 25 308.834 3 ↓
Lo Low (pH 4.5-6) 3.05 8.03 -35.92 1 3 1 27 309.842 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-[4-(chloromethyl)thiazol-2-yl]ethyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[(1R)-1-[4-(chloromethyl)thiaz…

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) 3.05 6 -7.27 0 3 0 25 308.834 3 ↓
Lo Low (pH 4.5-6) 3.05 8.02 -35.26 1 3 1 27 309.842 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-[4-(chloromethyl)thiazol-2-yl]propyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[(1S)-1-[4-(chloromethyl)thiaz…

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) 3.55 6.8 -6.6 0 3 0 25 322.861 4 ↓
Mid Mid (pH 6-8) 3.55 8.62 -36.27 1 3 1 27 323.869 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-[4-(chloromethyl)thiazol-2-yl]propyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[(1R)-1-[4-(chloromethyl)thiaz…

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) 3.55 6.74 -7.12 0 3 0 25 322.861 4 ↓
Mid Mid (pH 6-8) 3.55 8.61 -35.43 1 3 1 27 323.869 4 ↓

Parameters Provided:

ring.id = 333465
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 = 333465 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=333465&filter.purchasability=annotated

Embed Link to Results