Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_jg2c02c5hlok8u5aqoir8usmr6, 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)-3-(2-pyrrolidin-1-ylethylamino)indolin-2-one (3S)-3-(2-pyrrolidin-1-ylethylam…

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) 1.10 4.02 -34.54 3 4 1 46 246.334 4 ↓
Hi High (pH 8-9.5) 1.10 1.57 -5.46 2 4 0 44 245.326 4 ↓
Mid Mid (pH 6-8) 1.10 2.64 -40.58 3 4 1 49 246.334 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-5-bromo-3-(2-pyrrolidin-1-ylethylamino)indolin-2-one (3S)-5-bromo-3-(2-pyrrolidin-1-y…

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) 1.89 4.65 -34.88 3 4 1 46 325.23 4 ↓
Mid Mid (pH 6-8) 1.89 3.25 -42.23 3 4 1 49 325.23 4 ↓
Mid Mid (pH 6-8) 1.89 1.97 -8.19 2 4 0 44 324.222 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-5-methyl-3-(2-pyrrolidin-1-ylethylamino)indolin-2-one (3S)-5-methyl-3-(2-pyrrolidin-1-…

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 4.69 -34.41 3 4 1 46 260.361 4 ↓
Hi High (pH 8-9.5) 1.53 2.24 -7.45 2 4 0 44 259.353 4 ↓
Mid Mid (pH 6-8) 1.53 3.3 -40.37 3 4 1 49 260.361 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-6-fluoro-3-(2-pyrrolidin-1-ylethylamino)indolin-2-one (3R)-6-fluoro-3-(2-pyrrolidin-1-…

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) 1.24 4.11 -38.99 3 4 1 46 264.324 4 ↓
Hi High (pH 8-9.5) 1.24 1.64 -4.92 2 4 0 44 263.316 4 ↓
Mid Mid (pH 6-8) 1.24 2.71 -44.62 3 4 1 49 264.324 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-bromo-3-(2-pyrrolidin-1-ylethylamino)indolin-2-one (3S)-4-bromo-3-(2-pyrrolidin-1-y…

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) 1.86 4.63 -33.2 3 4 1 46 325.23 4 ↓
Mid Mid (pH 6-8) 1.87 3.27 -33.7 3 4 1 49 325.23 4 ↓
Mid Mid (pH 6-8) 1.87 2 -8.66 2 4 0 44 324.222 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-5-chloro-3-(2-pyrrolidin-1-ylethylamino)indolin-2-one (3S)-5-chloro-3-(2-pyrrolidin-1-…

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) 1.76 4.54 -34.88 3 4 1 46 280.779 4 ↓
Mid Mid (pH 6-8) 1.76 3.15 -42.25 3 4 1 49 280.779 4 ↓
Mid Mid (pH 6-8) 1.76 5.68 -117.31 4 4 2 50 281.787 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-5-fluoro-3-(2-pyrrolidin-1-ylethylamino)indolin-2-one (3S)-5-fluoro-3-(2-pyrrolidin-1-…

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) 1.24 4.09 -35.44 3 4 1 46 264.324 4 ↓
Mid Mid (pH 6-8) 1.24 2.7 -42.95 3 4 1 49 264.324 4 ↓
Mid Mid (pH 6-8) 1.24 5.23 -118.13 4 4 2 50 265.332 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-6-bromo-3-(2-pyrrolidin-1-ylethylamino)indolin-2-one (3R)-6-bromo-3-(2-pyrrolidin-1-y…

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) 1.89 4.66 -38.37 3 4 1 46 325.23 4 ↓
Mid Mid (pH 6-8) 1.89 3.25 -44.09 3 4 1 49 325.23 4 ↓
Mid Mid (pH 6-8) 1.89 5.79 -122.41 4 4 2 50 326.238 4 ↓

Parameters Provided:

ring.id = 24719
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 = 24719 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=24719&filter.purchasability=annotated

Embed Link to Results