Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_la8f3j8ip937u398te5l1ag174, 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

104377
104377

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (2R)-2-(2-fluorophenyl)-3,5-dihy…

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) 3.33 0.3 -8.02 1 2 0 29 273.332 1 ↓

Analogs

104377
104377

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (2S)-2-(2-fluorophenyl)-3,5-dihy…

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) 3.33 0.33 -8.46 1 2 0 29 273.332 1 ↓

Analogs

5361641
5361641
162299
162299
162295
162295

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2,5-dimethoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (2R)-2-(2,5-dimethoxyphenyl)-3,5…

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) 3.26 0.02 -9.08 1 4 0 47 315.394 3 ↓

Analogs

5361641
5361641
162299
162299
162295
162295

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2,5-dimethoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (2S)-2-(2,5-dimethoxyphenyl)-3,5…

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) 3.26 -0.26 -9.51 1 4 0 47 315.394 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S)-5-[2-[[(1R)-1-chloroethoxy]carbonyl-(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-o [(2S,3S)-5-[2-[[(1R)-1-chloroeth…

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) 4.14 12.76 -15.28 0 8 0 85 507.008 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S)-5-[2-[[(1S)-1-chloroethoxy]carbonyl-(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-o [(2S,3S)-5-[2-[[(1S)-1-chloroeth…

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) 4.14 12.76 -15.04 0 8 0 85 507.008 9 ↓

Analogs

38575694
38575694

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3-hydroxy-4-methoxy-phenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (2S)-2-(3-hydroxy-4-methoxy-phen…

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) 2.56 5.18 -9.98 2 4 0 59 301.367 2 ↓

Analogs

38575693
38575693

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3-hydroxy-4-methoxy-phenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (2R)-2-(3-hydroxy-4-methoxy-phen…

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) 2.56 5.17 -9.95 2 4 0 59 301.367 2 ↓

Analogs

38575696
38575696

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,4-dihydroxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (2R)-2-(3,4-dihydroxyphenyl)-3,5…

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) 2.25 3.09 -10.55 3 4 0 70 287.34 1 ↓

Analogs

38575695
38575695

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3,4-dihydroxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (2S)-2-(3,4-dihydroxyphenyl)-3,5…

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) 2.25 3.09 -10.62 3 4 0 70 287.34 1 ↓

Parameters Provided:

ring.id = 234811
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 = 234811 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=234811&filter.purchasability=annotated

Embed Link to Results