Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_juna0ckp3i3q6lub2f5liut9v7, 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

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-(3-methylbenzothiophen-2-yl)-4,6,8,9-tetrahydropyrido[2,3-g][1,4]benzoxazine-3,7-dione (9R)-9-(3-methylbenzothiophen-2-…

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) 3.35 6.46 -15.04 2 5 0 67 364.426 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-(3-methylbenzothiophen-2-yl)-4,6,8,9-tetrahydropyrido[2,3-g][1,4]benzoxazine-3,7-dione (9S)-9-(3-methylbenzothiophen-2-…

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) 3.35 6.37 -11.92 2 5 0 67 364.426 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-4-ethyl-9-(2-ethyl-1,2,4-triazol-3-yl)-8,9-dihydro-6H-pyrido[2,3-g][1,4]benzoxazine-3,7-dione (9R)-4-ethyl-9-(2-ethyl-1,2,4-tr…

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) 0.39 6.06 -18 1 8 0 89 341.371 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-4-ethyl-9-(2-ethyl-1,2,4-triazol-3-yl)-8,9-dihydro-6H-pyrido[2,3-g][1,4]benzoxazine-3,7-dione (9S)-4-ethyl-9-(2-ethyl-1,2,4-tr…

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) 0.39 5.58 -14.28 1 8 0 89 341.371 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-(2,1,3-benzothiadiazol-4-yl)-4-ethyl-8,9-dihydro-6H-pyrido[2,3-g][1,4]benzoxazine-3,7-dione (9R)-9-(2,1,3-benzothiadiazol-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) 2.43 5.34 -12.26 1 7 0 84 380.429 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-(2,1,3-benzothiadiazol-4-yl)-4-ethyl-8,9-dihydro-6H-pyrido[2,3-g][1,4]benzoxazine-3,7-dione (9S)-9-(2,1,3-benzothiadiazol-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) 2.43 4.98 -13.83 1 7 0 84 380.429 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-4-ethyl-9-(2-isopropylpyrimidin-4-yl)-8,9-dihydro-6H-pyrido[2,3-g][1,4]benzoxazine-3,7-dione (9R)-4-ethyl-9-(2-isopropylpyrim…

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) 1.84 6.12 -13.11 1 7 0 84 366.421 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-4-ethyl-9-(2-isopropylpyrimidin-4-yl)-8,9-dihydro-6H-pyrido[2,3-g][1,4]benzoxazine-3,7-dione (9S)-4-ethyl-9-(2-isopropylpyrim…

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) 1.84 5.81 -11.91 1 7 0 84 366.421 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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) 1.93 3.08 -17.33 3 8 0 114 368.345 3 ↓
Hi High (pH 8-9.5) 1.93 4.08 -58.56 2 8 -1 117 367.337 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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) 1.93 2.88 -16.44 3 8 0 114 368.345 3 ↓
Hi High (pH 8-9.5) 1.93 3.87 -55.13 2 8 -1 117 367.337 3 ↓

Parameters Provided:

ring.id = 401427
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 = 401427 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=401427&filter.purchasability=annotated

Embed Link to Results