Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_h4j215b4te6od2er74v1h3pse2, 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: (3S)-1-methyl-3-[2-(3-pyridyl)ethylamino]pyrrolidine-2,5-dione (3S)-1-methyl-3-[2-(3-pyridyl)et…

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 3.59 -60.41 2 5 1 67 234.279 4 ↓
Hi High (pH 8-9.5) -0.54 2.32 -11.98 1 5 0 62 233.271 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-ethyl-3-[2-(3-pyridyl)ethylamino]pyrrolidine-2,5-dione (3S)-1-ethyl-3-[2-(3-pyridyl)eth…

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) -0.17 4.58 -60.03 2 5 1 67 248.306 5 ↓
Hi High (pH 8-9.5) -0.17 3.31 -11.68 1 5 0 62 247.298 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-propyl-3-[2-(3-pyridyl)ethylamino]pyrrolidine-2,5-dione (3S)-1-propyl-3-[2-(3-pyridyl)et…

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) 0.34 5.34 -60.21 2 5 1 67 262.333 6 ↓
Hi High (pH 8-9.5) 0.34 4.06 -11.59 1 5 0 62 261.325 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-isopropyl-3-[2-(3-pyridyl)ethylamino]pyrrolidine-2,5-dione (3S)-1-isopropyl-3-[2-(3-pyridyl…

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) 0.13 5.13 -59.46 2 5 1 67 262.333 5 ↓
Hi High (pH 8-9.5) 0.13 3.86 -11.26 1 5 0 62 261.325 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[2-(3-pyridyl)ethylamino]pyrrolidine-2,5-dione (3R)-3-[2-(3-pyridyl)ethylamino]…

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) -0.79 1.26 -60.77 3 5 1 76 220.252 4 ↓
Hi High (pH 8-9.5) -0.79 0.03 -11.14 2 5 0 71 219.244 4 ↓
Hi High (pH 8-9.5) -0.79 0.02 -12.06 2 5 0 71 219.244 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(1-ethylpropyl)-3-[2-(3-pyridyl)ethylamino]pyrrolidine-2,5-dione (3S)-1-(1-ethylpropyl)-3-[2-(3-p…

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) 1.20 7.28 -59.32 2 5 1 67 290.387 7 ↓
Hi High (pH 8-9.5) 1.20 6 -10.59 1 5 0 62 289.379 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(1R)-1-methylpropyl]-3-[2-(3-pyridyl)ethylamino]pyrrolidine-2,5-dione (3S)-1-[(1R)-1-methylpropyl]-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) 0.66 6.2 -59.24 2 5 1 67 276.36 6 ↓
Hi High (pH 8-9.5) 0.67 4.93 -10.89 1 5 0 62 275.352 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(1S)-1-methylpropyl]-3-[2-(3-pyridyl)ethylamino]pyrrolidine-2,5-dione (3S)-1-[(1S)-1-methylpropyl]-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) 0.66 6.2 -59.5 2 5 1 67 276.36 6 ↓
Hi High (pH 8-9.5) 0.67 4.93 -10.91 1 5 0 62 275.352 6 ↓

Parameters Provided:

ring.id = 573218
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 = 573218 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=573218&filter.purchasability=annotated

Embed Link to Results