Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_upfurmdj8ki3781f8n3ujms840, 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

9009399
9009399

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-1-(2-diethylaminoethyl)-5-(4-dimethylaminophenyl)-3-hydroxy-4-[(2S)-2-methyl2,3-dihydrobenzofur (5S)-1-(2-diethylaminoethyl)-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) 3.65 11.7 -69.16 1 7 0 77 477.605 9 ↓
Hi High (pH 8-9.5) 3.65 9.38 -62.28 0 7 -1 76 476.597 9 ↓
Lo Low (pH 4.5-6) 3.65 10.88 -47.19 2 7 1 75 478.613 9 ↓

Analogs

9009399
9009399

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-1-(2-diethylaminoethyl)-5-(4-dimethylaminophenyl)-3-hydroxy-4-[(2S)-2-methyl2,3-dihydrobenzofur (5R)-1-(2-diethylaminoethyl)-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) 3.65 12.4 -70.94 1 7 0 77 477.605 9 ↓
Hi High (pH 8-9.5) 3.65 10.16 -60.99 0 7 -1 76 476.597 9 ↓
Lo Low (pH 4.5-6) 3.65 11.58 -49.88 2 7 1 75 478.613 9 ↓

Analogs

9009399
9009399

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-1-(2-diethylaminoethyl)-5-(4-dimethylaminophenyl)-3-hydroxy-4-[(2R)-2-methyl2,3-dihydrobenzofur (5S)-1-(2-diethylaminoethyl)-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) 3.65 12.24 -73.44 1 7 0 77 477.605 9 ↓
Hi High (pH 8-9.5) 3.65 9.94 -60.36 0 7 -1 76 476.597 9 ↓
Lo Low (pH 4.5-6) 3.65 11.42 -51.62 2 7 1 75 478.613 9 ↓

Analogs

9009399
9009399

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-1-(2-diethylaminoethyl)-5-(4-dimethylaminophenyl)-3-hydroxy-4-[(2R)-2-methyl2,3-dihydrobenzofur (5R)-1-(2-diethylaminoethyl)-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) 3.65 11.7 -67.51 1 7 0 77 477.605 9 ↓
Hi High (pH 8-9.5) 3.65 9.36 -60.9 0 7 -1 76 476.597 9 ↓
Lo Low (pH 4.5-6) 3.65 10.89 -46.57 2 7 1 75 478.613 9 ↓

Analogs

9009196
9009196

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-1-(2-dimethylaminoethyl)-3-hydroxy-4-[(2S)-2-methyl2,3-dihydrobenzofuran-5-carbonyl]-5-(3-propo (5S)-1-(2-dimethylaminoethyl)-3-…

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) 3.71 11.09 -70.35 1 7 0 83 464.562 9 ↓
Hi High (pH 8-9.5) 3.71 8.56 -58.01 0 7 -1 82 463.554 9 ↓
Lo Low (pH 4.5-6) 3.71 10.27 -49.36 2 7 1 81 465.57 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-1-(2-dimethylaminoethyl)-3-hydroxy-4-[(2S)-2-methyl2,3-dihydrobenzofuran-5-carbonyl]-5-(3-propo (5R)-1-(2-dimethylaminoethyl)-3-…

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) 3.71 11.1 -70.46 1 7 0 83 464.562 9 ↓
Hi High (pH 8-9.5) 3.71 8.56 -57.74 0 7 -1 82 463.554 9 ↓
Lo Low (pH 4.5-6) 3.71 10.28 -49.69 2 7 1 81 465.57 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-1-(2-dimethylaminoethyl)-3-hydroxy-4-[(2R)-2-methyl2,3-dihydrobenzofuran-5-carbonyl]-5-(3-propo (5S)-1-(2-dimethylaminoethyl)-3-…

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) 3.71 11.55 -72.66 1 7 0 83 464.562 9 ↓
Hi High (pH 8-9.5) 3.71 9.02 -57.47 0 7 -1 82 463.554 9 ↓
Lo Low (pH 4.5-6) 3.71 10.73 -52.65 2 7 1 81 465.57 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-1-(2-dimethylaminoethyl)-3-hydroxy-4-[(2R)-2-methyl2,3-dihydrobenzofuran-5-carbonyl]-5-(3-propo (5R)-1-(2-dimethylaminoethyl)-3-…

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) 3.71 11.49 -72.55 1 7 0 83 464.562 9 ↓
Hi High (pH 8-9.5) 3.71 8.96 -57.02 0 7 -1 82 463.554 9 ↓
Lo Low (pH 4.5-6) 3.71 10.67 -52.67 2 7 1 81 465.57 9 ↓

Parameters Provided:

ring.id = 71355
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 = 71355 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=71355&filter.purchasability=annotated

Embed Link to Results