Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_gkt8lhc3tktr8h2l5vo9aaa0j7, 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: 1-(aminomethyl)-N-(cyclopropylmethyl)-N-ethyl-cyclododecanamine 1-(aminomethyl)-N-(cyclopropylme…

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) 5.40 10.99 -103.42 4 2 2 32 296.543 5 ↓
Hi High (pH 8-9.5) 5.40 9.1 -32.03 3 2 1 31 295.535 5 ↓
Mid Mid (pH 6-8) 5.40 10.92 -32.26 3 2 1 30 295.535 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N1-(cyclopropylmethyl)-N1-ethyl-N2-methyl-cyclododecane-1,2-diamine (1R,2S)-N1-(cyclopropylmethyl)-N…

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) 5.79 11.13 -32.4 2 2 1 16 295.535 5 ↓
Lo Low (pH 4.5-6) 5.79 11.64 -112.17 3 2 2 21 296.543 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N1-(cyclopropylmethyl)-N1-ethyl-N2-methyl-cyclododecane-1,2-diamine (1S,2S)-N1-(cyclopropylmethyl)-N…

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) 5.79 9.91 -29.77 2 2 1 16 295.535 5 ↓
Lo Low (pH 4.5-6) 5.79 10.44 -104.02 3 2 2 21 296.543 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N1-(cyclopropylmethyl)-N1-ethyl-cyclododecane-1,2-diamine (1R,2S)-N1-(cyclopropylmethyl)-N…

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) 4.88 10.1 -119.2 4 2 2 32 282.516 4 ↓
Hi High (pH 8-9.5) 4.88 8.11 -42.97 3 2 1 31 281.508 4 ↓
Mid Mid (pH 6-8) 4.88 9.99 -30.4 3 2 1 30 281.508 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N1-(cyclopropylmethyl)-N1-ethyl-cyclododecane-1,2-diamine (1S,2S)-N1-(cyclopropylmethyl)-N…

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) 4.88 8.72 -110.64 4 2 2 32 282.516 4 ↓
Hi High (pH 8-9.5) 4.88 7.23 -39.06 3 2 1 31 281.508 4 ↓
Mid Mid (pH 6-8) 4.88 8.6 -30.06 3 2 1 30 281.508 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[cyclopropylmethyl(ethyl)amino]cyclododecanol (1S,2R)-2-[cyclopropylmethyl(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) 5.38 9.75 -32.34 2 2 1 25 282.492 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[cyclopropylmethyl(ethyl)amino]cyclododecanol (1S,2S)-2-[cyclopropylmethyl(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) 5.38 8.33 -30.66 2 2 1 25 282.492 4 ↓

Analogs

8698547
8698547

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(cyclopropylmethylamino)cyclododecanecarboxylic 1-(cyclopropylmethylamino)cyclod…

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) 3.24 10.79 -29.41 2 3 0 57 281.44 4 ↓

Parameters Provided:

ring.id = 324996
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 = 324996 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=324996&filter.purchasability=annotated

Embed Link to Results