UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7-cyclohexyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-7-cyclohexyl-1,2,4,5-tetrah…

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) 1.74 6.81 -38.73 3 2 1 37 246.374 1 ↓
Hi High (pH 8-9.5) 1.74 6.63 -2.36 2 2 0 35 245.366 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-cyclohexyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-7-cyclohexyl-1,2,4,5-tetrah…

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) 1.74 6.81 -38.73 3 2 1 37 246.374 1 ↓
Hi High (pH 8-9.5) 1.74 6.63 -2.32 2 2 0 35 245.366 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7-cyclohexyl-N-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-7-cyclohexyl-N-methyl-1,2,4…

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) 3.99 8.82 -33.57 2 2 1 26 260.401 2 ↓
Hi High (pH 8-9.5) 3.99 8.13 -1.97 1 2 0 21 259.393 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-cyclohexyl-N-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-7-cyclohexyl-N-methyl-1,2,4…

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) 3.99 8.82 -33.55 2 2 1 26 260.401 2 ↓
Hi High (pH 8-9.5) 3.99 8.25 -2.05 1 2 0 21 259.393 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7-cyclohexyl-N-ethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5S)-7-cyclohexyl-N-ethyl-1,2,4,…

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) 4.37 9.66 -32.35 2 2 1 26 274.428 3 ↓
Hi High (pH 8-9.5) 4.37 9 -1.79 1 2 0 21 273.42 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-cyclohexyl-N-ethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (5R)-7-cyclohexyl-N-ethyl-1,2,4,…

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) 4.37 9.66 -32.36 2 2 1 26 274.428 3 ↓
Hi High (pH 8-9.5) 4.37 9.13 -1.89 1 2 0 21 273.42 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-7-cyclohexyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol (5S)-7-cyclohexyl-1,2,4,5-tetrah…

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) 3.44 6.9 -4.13 1 2 0 29 246.35 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-cyclohexyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol (5R)-7-cyclohexyl-1,2,4,5-tetrah…

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) 3.44 5.85 -4.46 1 2 0 29 246.35 1 ↓

Parameters Provided:

ring.id = 151520
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 = 151520 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=151520&filter.purchasability=annotated

Embed Link to Results