Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_c01mmlld2be5t7959niosebs02, 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: (9aR)-2-[(2-chloro-3-pyridyl)sulfonyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[(2-chloro-3-pyridyl)sul…

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) 1.53 4.58 -38.79 1 5 1 55 316.834 2 ↓
Hi High (pH 8-9.5) 1.53 2.26 -11.08 0 5 0 54 315.826 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonyl]-2-pyridyl]hydrazine [5-[[(9aR)-1,3,4,5,7,8,9,9a-octa…

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) 0.32 3.11 -40.62 4 7 1 93 312.419 3 ↓
Hi High (pH 8-9.5) 0.32 0.78 -12.39 3 7 0 92 311.411 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonyl]-2-pyridyl]hydrazine [3-[[(9aR)-1,3,4,5,7,8,9,9a-octa…

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) 0.10 3.41 -40.86 4 7 1 93 312.419 3 ↓
Hi High (pH 8-9.5) 0.10 1.08 -12.25 3 7 0 92 311.411 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonyl]pyridin-2-amine 5-[[(9aR)-1,3,4,5,7,8,9,9a-octah…

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) 0.56 3.2 -39.39 3 6 1 81 297.404 2 ↓
Hi High (pH 8-9.5) 0.56 0.88 -11.24 2 6 0 80 296.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonyl]-5-bromo-pyridin-2-ami 3-[[(9aR)-1,3,4,5,7,8,9,9a-octah…

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) 1.29 4.2 -40.75 3 6 1 81 376.3 2 ↓
Hi High (pH 8-9.5) 1.29 1.88 -9.17 2 6 0 80 375.292 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonyl]-N-methyl-pyridin-2-am 5-[[(9aR)-1,3,4,5,7,8,9,9a-octah…

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) 0.93 4.11 -39.36 2 6 1 67 311.431 3 ↓
Hi High (pH 8-9.5) 0.93 1.79 -11.13 1 6 0 66 310.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonyl]-N-methyl-pyridin-2-am 3-[[(9aR)-1,3,4,5,7,8,9,9a-octah…

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) 0.71 4.92 -40.96 2 6 1 67 311.431 3 ↓
Hi High (pH 8-9.5) 0.71 2.6 -11.28 1 6 0 66 310.423 3 ↓

Parameters Provided:

ring.id = 313711
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 = 313711 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=313711&filter.purchasability=annotated

Embed Link to Results