Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_23t4j42r6efd15v05shrrq3e96, 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: (4S)-N-(3-phenylpropyl)isothiochroman-4-amine (4S)-N-(3-phenylpropyl)isothioch…

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) 4.31 11.25 -44.09 2 1 1 17 284.448 5 ↓
Hi High (pH 8-9.5) 4.31 10.04 -3.69 1 1 0 12 283.44 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(3-phenylpropyl)isothiochroman-4-amine (4R)-N-(3-phenylpropyl)isothioch…

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) 4.31 11.25 -44.12 2 1 1 17 284.448 5 ↓
Hi High (pH 8-9.5) 4.31 10.42 -3.7 1 1 0 12 283.44 5 ↓

Analogs

44675706
44675706
44675709
44675709
44675710
44675710
44675712
44675712

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-1-methyl-3-phenyl-propyl]isothiochroman-4-amine (4S)-N-[(1S)-1-methyl-3-phenyl-p…

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) 4.64 11.11 -43.83 2 1 1 17 298.475 5 ↓

Analogs

44675706
44675706
44675709
44675709
44675710
44675710
44675712
44675712

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-methyl-3-phenyl-propyl]isothiochroman-4-amine (4S)-N-[(1R)-1-methyl-3-phenyl-p…

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) 4.64 11.79 -41.96 2 1 1 17 298.475 5 ↓

Analogs

44675706
44675706
44675709
44675709
44675710
44675710
44675712
44675712

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S)-1-methyl-3-phenyl-propyl]isothiochroman-4-amine (4R)-N-[(1S)-1-methyl-3-phenyl-p…

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) 4.64 11.79 -41.98 2 1 1 17 298.475 5 ↓

Analogs

44675706
44675706
44675709
44675709
44675710
44675710
44675712
44675712

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-1-methyl-3-phenyl-propyl]isothiochroman-4-amine (4R)-N-[(1R)-1-methyl-3-phenyl-p…

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) 4.64 11.13 -43.72 2 1 1 17 298.475 5 ↓

Parameters Provided:

ring.id = 548912
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 = 548912 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=548912&filter.purchasability=annotated

Embed Link to Results