Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_hga5gokipm8ubck7tfam3e2kc5, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35500985
35500985

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(4-pyridyl)methanamine (1S)-1-(6-bromo-2,3-dihydro-1,4-…

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) 2.23 5.86 -45.47 2 4 1 48 336.209 3 ↓
Hi High (pH 8-9.5) 2.23 4.96 -6.25 1 4 0 43 335.201 3 ↓
Mid Mid (pH 6-8) 2.23 5.42 -35.35 2 4 1 45 336.209 3 ↓

Analogs

35500984
35500984

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(4-pyridyl)methanamine (1R)-1-(6-bromo-2,3-dihydro-1,4-…

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) 2.23 5.73 -45.02 2 4 1 48 336.209 3 ↓
Hi High (pH 8-9.5) 2.23 4.84 -6.36 1 4 0 43 335.201 3 ↓
Mid Mid (pH 6-8) 2.23 5.3 -33.27 2 4 1 45 336.209 3 ↓

Analogs

35501367
35501367

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(4-pyridyl)methanamine (1S)-1-(6-chloro-2,3-dihydro-1,4…

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) 2.10 5.82 -45.84 2 4 1 48 291.758 3 ↓
Hi High (pH 8-9.5) 2.10 4.96 -6.29 1 4 0 43 290.75 3 ↓

Analogs

35501366
35501366

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(4-pyridyl)methanamine (1R)-1-(6-chloro-2,3-dihydro-1,4…

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) 2.10 5.68 -45.34 2 4 1 48 291.758 3 ↓
Hi High (pH 8-9.5) 2.10 4.83 -6.34 1 4 0 43 290.75 3 ↓

Analogs

11832540
11832540

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-2,3-dihydro-1,4-benzodioxin-6-yl-(4-pyridyl)methanamine (S)-2,3-dihydro-1,4-benzodioxin-…

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) 1.12 3.62 -56.05 3 4 1 59 243.286 2 ↓
Lo Low (pH 4.5-6) 1.12 3.89 -114.99 4 4 2 60 244.294 2 ↓

Analogs

11832538
11832538

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-2,3-dihydro-1,4-benzodioxin-6-yl-(4-pyridyl)methanamine (R)-2,3-dihydro-1,4-benzodioxin-…

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) 1.12 3.61 -56.04 3 4 1 59 243.286 2 ↓
Lo Low (pH 4.5-6) 1.12 3.89 -114.6 4 4 2 60 244.294 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-pyridyl)methanamine (S)-(6-chloro-2,3-dihydro-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) 1.73 3.97 -52.48 3 4 1 59 277.731 2 ↓
Hi High (pH 8-9.5) 1.73 3.64 -7.3 2 4 0 57 276.723 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-pyridyl)methanamine (R)-(6-chloro-2,3-dihydro-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) 1.73 3.99 -51.98 3 4 1 59 277.731 2 ↓
Hi High (pH 8-9.5) 1.73 3.67 -7.22 2 4 0 57 276.723 2 ↓

Parameters Provided:

ring.id = 18241
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 = 18241 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18241&filter.purchasability=annotated

Embed Link to Results