Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_p0o4hnj7tkgbf080tq5at2fri7, 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: 3-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1H-pyrazole-4-sulfonamide 3-amino-N-[(1R,8R)-2,3,5,6,7,8-h…

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) -0.54 -0.29 -44.79 5 7 1 105 272.354 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1H-pyrazole-4-sulfonamide 3-amino-N-[(1S,8R)-2,3,5,6,7,8-h…

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) -0.54 -0.61 -44.93 5 7 1 105 272.354 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-methyl-pyrazole-4-sulfonamide 3-amino-N-[(1R,8R)-2,3,5,6,7,8-h…

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) -0.47 1.03 -45.19 4 7 1 94 286.381 3 ↓
Hi High (pH 8-9.5) -0.47 -1.4 -11.39 3 7 0 93 285.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-methyl-pyrazole-4-sulfonamide 3-amino-N-[(1S,8R)-2,3,5,6,7,8-h…

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) -0.47 0.69 -45.36 4 7 1 94 286.381 3 ↓
Hi High (pH 8-9.5) -0.47 -1.82 -11.42 3 7 0 93 285.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-1-ethyl-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyrazole-4-sulfonamide 3-amino-1-ethyl-N-[(1R,8R)-2,3,5…

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) -0.10 1.88 -44.86 4 7 1 94 300.408 4 ↓
Hi High (pH 8-9.5) -0.10 -0.54 -11.06 3 7 0 93 299.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-1-ethyl-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyrazole-4-sulfonamide 3-amino-1-ethyl-N-[(1S,8R)-2,3,5…

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) -0.10 1.55 -44.94 4 7 1 94 300.408 4 ↓
Hi High (pH 8-9.5) -0.10 -0.96 -11.03 3 7 0 93 299.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-propyl-pyrazole-4-sulfonamide 3-amino-N-[(1R,8R)-2,3,5,6,7,8-h…

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) 0.41 2.64 -44.58 4 7 1 94 314.435 5 ↓
Hi High (pH 8-9.5) 0.41 0.22 -10.69 3 7 0 93 313.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-1-propyl-pyrazole-4-sulfonamide 3-amino-N-[(1S,8R)-2,3,5,6,7,8-h…

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) 0.41 2.31 -44.65 4 7 1 94 314.435 5 ↓
Hi High (pH 8-9.5) 0.41 -0.2 -10.69 3 7 0 93 313.427 5 ↓

Parameters Provided:

ring.id = 588519
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 = 588519 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=588519&filter.purchasability=annotated

Embed Link to Results