UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35500905
35500905
35500906
35500906
35500907
35500907

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-[(2S)-tetrahydrofuran-2-yl]methana (1S)-1-(7-bromo-3,4-dihydro-2H-1…

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) 2.57 5.85 -41.15 2 4 1 44 343.241 3 ↓
Hi High (pH 8-9.5) 2.57 4.97 -5.4 1 4 0 40 342.233 3 ↓

Analogs

35500906
35500906
35500907
35500907
35500904
35500904

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-[(2S)-tetrahydrofuran-2-yl]methana (1R)-1-(7-bromo-3,4-dihydro-2H-1…

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) 2.57 6.05 -43.87 2 4 1 44 343.241 3 ↓
Hi High (pH 8-9.5) 2.57 5.1 -6.12 1 4 0 40 342.233 3 ↓

Analogs

35500907
35500907
35500905
35500905
35500904
35500904

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-[(2R)-tetrahydrofuran-2-yl]methana (1S)-1-(7-bromo-3,4-dihydro-2H-1…

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) 2.57 6.01 -45.13 2 4 1 44 343.241 3 ↓
Hi High (pH 8-9.5) 2.57 4.82 -5.52 1 4 0 40 342.233 3 ↓

Analogs

35500905
35500905
35500906
35500906
35500904
35500904

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-[(2R)-tetrahydrofuran-2-yl]methana (1R)-1-(7-bromo-3,4-dihydro-2H-1…

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) 2.57 5.8 -39 2 4 1 44 343.241 3 ↓
Hi High (pH 8-9.5) 2.57 5 -5.97 1 4 0 40 342.233 3 ↓

Analogs

35501163
35501163
35501164
35501164
35501165
35501165

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-[(2S)-tetrahydrofuran-2-yl]methan (1S)-1-(7-chloro-3,4-dihydro-2H-…

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) 2.44 5.79 -41.45 2 4 1 44 298.79 3 ↓
Hi High (pH 8-9.5) 2.44 4.9 -5.31 1 4 0 40 297.782 3 ↓

Analogs

35501164
35501164
35501165
35501165
35501162
35501162

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-[(2S)-tetrahydrofuran-2-yl]methan (1R)-1-(7-chloro-3,4-dihydro-2H-…

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) 2.44 5.93 -44.23 2 4 1 44 298.79 3 ↓
Hi High (pH 8-9.5) 2.44 4.99 -6.18 1 4 0 40 297.782 3 ↓

Analogs

35501165
35501165
35501162
35501162
35501163
35501163

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-[(2R)-tetrahydrofuran-2-yl]methan (1S)-1-(7-chloro-3,4-dihydro-2H-…

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) 2.44 5.86 -45.55 2 4 1 44 298.79 3 ↓
Hi High (pH 8-9.5) 2.44 4.71 -5.64 1 4 0 40 297.782 3 ↓

Analogs

35501162
35501162
35501163
35501163
35501164
35501164

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-[(2R)-tetrahydrofuran-2-yl]methan (1R)-1-(7-chloro-3,4-dihydro-2H-…

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) 2.44 5.73 -39.3 2 4 1 44 298.79 3 ↓
Hi High (pH 8-9.5) 2.44 4.93 -5.92 1 4 0 40 297.782 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(8-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[(2S)-tetrahydrofuran-2-yl]methanamine (S)-(8-chloro-3,4-dihydro-2H-1,5…

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) 0.19 4.16 -45.33 3 4 1 55 284.763 2 ↓
Hi High (pH 8-9.5) 0.19 3.84 -6 2 4 0 54 283.755 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(8-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[(2S)-tetrahydrofuran-2-yl]methanamine (R)-(8-chloro-3,4-dihydro-2H-1,5…

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) 0.19 4.33 -51.64 3 4 1 55 284.763 2 ↓
Hi High (pH 8-9.5) 0.19 4.03 -5.82 2 4 0 54 283.755 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(8-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[(2R)-tetrahydrofuran-2-yl]methanamine (S)-(8-chloro-3,4-dihydro-2H-1,5…

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) 0.19 4.21 -50.58 3 4 1 55 284.763 2 ↓
Hi High (pH 8-9.5) 0.19 3.87 -6.66 2 4 0 54 283.755 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(8-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[(2R)-tetrahydrofuran-2-yl]methanamine (R)-(8-chloro-3,4-dihydro-2H-1,5…

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) 0.19 4.12 -47.01 3 4 1 55 284.763 2 ↓
Hi High (pH 8-9.5) 0.19 3.88 -5.69 2 4 0 54 283.755 2 ↓

Parameters Provided:

ring.id = 18227
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 = 18227 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18227&filter.purchasability=annotated

Embed Link to Results