Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_7edcspdskg8g564he56c3kro45, 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: (2R)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cycloheptanone (2R)-2-[(3R)-3-(dimethylamino)py…

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) 1.57 5.51 -40.74 1 3 1 25 225.356 2 ↓
Hi High (pH 8-9.5) 1.57 3.11 -5.38 0 3 0 24 224.348 2 ↓
Mid Mid (pH 6-8) 1.57 5.35 -32.44 1 3 1 25 225.356 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]cycloheptanone (2R)-2-[(3S)-3-(dimethylamino)py…

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) 1.57 5.5 -39.82 1 3 1 25 225.356 2 ↓
Hi High (pH 8-9.5) 1.57 3.12 -5.94 0 3 0 24 224.348 2 ↓
Mid Mid (pH 6-8) 1.57 5.38 -32.97 1 3 1 25 225.356 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]cycloheptanone (2R)-2-[(3R)-3-(diethylamino)pyr…

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) 2.32 6.57 -38.56 1 3 1 25 253.41 4 ↓
Hi High (pH 8-9.5) 2.32 4.44 -5.25 0 3 0 24 252.402 4 ↓
Mid Mid (pH 6-8) 2.32 8.8 -107.82 2 3 2 26 254.418 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-3-(diethylamino)pyrrolidin-1-yl]cycloheptanone (2R)-2-[(3S)-3-(diethylamino)pyr…

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) 2.32 6.51 -37.51 1 3 1 25 253.41 4 ↓
Hi High (pH 8-9.5) 2.32 4.47 -5.19 0 3 0 24 252.402 4 ↓
Mid Mid (pH 6-8) 2.32 6.73 -33.38 1 3 1 25 253.41 4 ↓

Analogs

42432790
42432790
42452596
42452596
42452598
42452598
42458524
42458524
42458526
42458526

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]cycloheptanone (2S)-2-[(2R)-2-(hydroxymethyl)py…

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) 1.18 4.04 -30.06 2 3 1 42 212.313 2 ↓
Hi High (pH 8-9.5) 1.18 2 -6.62 1 3 0 41 211.305 2 ↓

Analogs

42452596
42452596
42452598
42452598
42458524
42458524
42458526
42458526
42432789
42432789

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]cycloheptanone (2R)-2-[(2R)-2-(hydroxymethyl)py…

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) 1.18 4.06 -31.44 2 3 1 42 212.313 2 ↓
Hi High (pH 8-9.5) 1.18 1.99 -8.29 1 3 0 41 211.305 2 ↓

Parameters Provided:

ring.id = 322401
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 = 322401 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=322401&filter.purchasability=annotated

Embed Link to Results