Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_tv16q43so52knt4sc4kk073087, 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: (3R)-3-[2-(4-methyl-1-piperidyl)ethylamino]pyrrolidine-2,5-dione (3R)-3-[2-(4-methyl-1-piperidyl)…

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) -0.18 1.82 -41.6 3 5 1 63 240.327 4 ↓
Lo Low (pH 4.5-6) -0.18 3.05 -129.1 4 5 2 67 241.335 4 ↓

Analogs

40772311
40772311

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[2-(4-methyl-1-piperidyl)ethylamino]-1-[(1R)-1-methylpropyl]pyrrolidine-2,5-dione (3S)-3-[2-(4-methyl-1-piperidyl)…

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) 1.28 6.72 -40.28 2 5 1 54 296.435 6 ↓
Lo Low (pH 4.5-6) 1.28 7.98 -130.05 3 5 2 58 297.443 6 ↓

Analogs

40772309
40772309

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[2-(4-methyl-1-piperidyl)ethylamino]-1-[(1S)-1-methylpropyl]pyrrolidine-2,5-dione (3S)-3-[2-(4-methyl-1-piperidyl)…

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) 1.28 6.72 -40.47 2 5 1 54 296.435 6 ↓
Lo Low (pH 4.5-6) 1.28 7.98 -129.34 3 5 2 58 297.443 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[2-(4-methyl-1-piperidyl)ethylamino]-1-propyl-pyrrolidine-2,5-dione (3S)-3-[2-(4-methyl-1-piperidyl)…

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) 0.95 5.85 -41.14 2 5 1 54 282.408 6 ↓
Lo Low (pH 4.5-6) 0.95 7.12 -130.21 3 5 2 58 283.416 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-isopropyl-3-[2-(4-methyl-1-piperidyl)ethylamino]pyrrolidine-2,5-dione (3R)-1-isopropyl-3-[2-(4-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) 0.74 5.65 -40.57 2 5 1 54 282.408 5 ↓
Lo Low (pH 4.5-6) 0.74 6.9 -129.1 3 5 2 58 283.416 5 ↓

Analogs

40772329
40772329

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-methyl-3-[2-(4-methyl-1-piperidyl)ethylamino]pyrrolidine-2,5-dione (3R)-1-methyl-3-[2-(4-methyl-1-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) 0.07 4.1 -41.5 2 5 1 54 254.354 4 ↓
Lo Low (pH 4.5-6) 0.07 5.35 -129.47 3 5 2 58 255.362 4 ↓

Analogs

40772326
40772326

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-ethyl-3-[2-(4-methyl-1-piperidyl)ethylamino]pyrrolidine-2,5-dione (3S)-1-ethyl-3-[2-(4-methyl-1-pi…

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) 0.44 5.09 -41.24 2 5 1 54 268.381 5 ↓
Lo Low (pH 4.5-6) 0.44 6.37 -129.57 3 5 2 58 269.389 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[2-(1-piperidyl)ethylamino]pyrrolidine-2,5-dione (3R)-3-[2-(1-piperidyl)ethylamin…

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) -0.42 1.2 -40.52 3 5 1 63 226.3 4 ↓
Hi High (pH 8-9.5) -0.42 -1.01 -7.2 2 5 0 61 225.292 4 ↓
Hi High (pH 8-9.5) -0.42 -1.04 -9.54 2 5 0 61 225.292 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 0.70 5.23 -40.23 2 5 1 54 268.381 6 ↓
Hi High (pH 8-9.5) 0.70 3.01 -6.97 1 5 0 53 267.373 6 ↓
Mid Mid (pH 6-8) 0.70 6.5 -127.68 3 5 2 58 269.389 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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 3.49 -40.63 2 5 1 54 240.327 4 ↓
Hi High (pH 8-9.5) -0.17 1.26 -7.41 1 5 0 53 239.319 4 ↓
Mid Mid (pH 6-8) -0.17 4.75 -127.15 3 5 2 58 241.335 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 0.20 4.47 -40.12 2 5 1 54 254.354 5 ↓
Hi High (pH 8-9.5) 0.20 2.26 -6.62 1 5 0 53 253.346 5 ↓
Mid Mid (pH 6-8) 0.20 5.74 -127.14 3 5 2 58 255.362 5 ↓

Parameters Provided:

ring.id = 518482
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 = 518482 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=518482&filter.purchasability=annotated

Embed Link to Results