Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_1fmls676rchdq9pv6sondog1p1, 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: N-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]cyclohexanamine N-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8…

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) 4.32 9.74 -119.67 3 2 2 21 266.473 4 ↓
Hi High (pH 8-9.5) 4.32 8.58 -33.5 2 2 1 16 265.465 4 ↓
Hi High (pH 8-9.5) 4.32 7.5 -37.09 2 2 1 20 265.465 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]cyclohexanamine N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8…

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) 4.32 10.11 -119.1 3 2 2 21 266.473 4 ↓
Hi High (pH 8-9.5) 4.32 8.95 -33.76 2 2 1 16 265.465 4 ↓
Hi High (pH 8-9.5) 4.32 7.89 -36.88 2 2 1 20 265.465 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]cyclohexanamine N-[(2S)-2-[(4aS,8aS)-3,4,4a,5,6,…

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) 4.65 10.33 -120.69 3 2 2 21 280.5 4 ↓
Hi High (pH 8-9.5) 4.65 9.14 -31.01 2 2 1 16 279.492 4 ↓
Hi High (pH 8-9.5) 4.65 8.56 -34.95 2 2 1 20 279.492 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]cyclohexanamine N-[(2R)-2-[(4aS,8aS)-3,4,4a,5,6,…

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) 4.65 10.37 -120.38 3 2 2 21 280.5 4 ↓
Hi High (pH 8-9.5) 4.65 8.47 -34.99 2 2 1 20 279.492 4 ↓
Hi High (pH 8-9.5) 4.65 9.3 -29.56 2 2 1 16 279.492 4 ↓

Parameters Provided:

ring.id = 46740
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 = 46740 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=46740&filter.purchasability=annotated

Embed Link to Results