Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_6n7vjpuvak441jlvgd83ugn813, 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

42435691
42435691

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[methyl(m-tolylmethyl)amino]cycloheptanone (2R)-2-[methyl(m-tolylmethyl)ami…

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 9.84 -37.57 1 2 1 22 246.374 3 ↓
Mid Mid (pH 6-8) 3.24 7.63 -6.76 0 2 0 20 245.366 3 ↓

Analogs

42435690
42435690

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[methyl(m-tolylmethyl)amino]cycloheptanone (2S)-2-[methyl(m-tolylmethyl)ami…

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 9.83 -36.31 1 2 1 22 246.374 3 ↓
Mid Mid (pH 6-8) 3.24 7.64 -6.76 0 2 0 20 245.366 3 ↓

Analogs

42440326
42440326

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3-bromophenyl)methyl-methyl-amino]cycloheptanone (2R)-2-[(3-bromophenyl)methyl-me…

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) 3.60 9.78 -40.45 1 2 1 22 311.243 3 ↓
Mid Mid (pH 6-8) 3.60 7.59 -7.42 0 2 0 20 310.235 3 ↓

Analogs

42440324
42440324

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3-bromophenyl)methyl-methyl-amino]cycloheptanone (2S)-2-[(3-bromophenyl)methyl-me…

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) 3.60 9.79 -37.47 1 2 1 22 311.243 3 ↓
Mid Mid (pH 6-8) 3.60 7.59 -5.39 0 2 0 20 310.235 3 ↓

Analogs

42440908
42440908

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2-bromophenyl)methyl-methyl-amino]cycloheptanone (2R)-2-[(2-bromophenyl)methyl-me…

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) 3.58 7.48 -6.17 0 2 0 20 310.235 3 ↓
Mid Mid (pH 6-8) 3.58 9.71 -36.05 1 2 1 22 311.243 3 ↓

Analogs

42440906
42440906

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(2-bromophenyl)methyl-methyl-amino]cycloheptanone (2S)-2-[(2-bromophenyl)methyl-me…

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) 3.58 7.54 -6.25 0 2 0 20 310.235 3 ↓
Mid Mid (pH 6-8) 3.58 9.76 -35.76 1 2 1 22 311.243 3 ↓

Parameters Provided:

ring.id = 617665
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 = 617665 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=617665&filter.purchasability=annotated

Embed Link to Results