Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_3mdmf7stv0bn5kd88d1qvhs4i5, 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

31554637
31554637

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(2,6-dimethylphenoxy)-3-[4-(2-pyridyl)piperazin-1-yl]propan-2-ol (2S)-1-(2,6-dimethylphenoxy)-3-[…

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) 2.87 6.74 -31.94 2 5 1 50 342.463 6 ↓
Mid Mid (pH 6-8) 2.87 6.42 -8.42 1 5 0 49 341.455 6 ↓
Lo Low (pH 4.5-6) 2.87 8.69 -43.31 2 5 1 50 342.463 6 ↓

Analogs

31554637
31554637

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(2,6-dimethylphenoxy)-3-[4-(2-pyridyl)piperazin-1-yl]propan-2-ol (2R)-1-(2,6-dimethylphenoxy)-3-[…

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) 2.87 6.68 -31.78 2 5 1 50 342.463 6 ↓
Mid Mid (pH 6-8) 2.87 6.36 -8.57 1 5 0 49 341.455 6 ↓
Lo Low (pH 4.5-6) 2.87 8.66 -43.39 2 5 1 50 342.463 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-bromophenoxy)-3-[4-(2-pyridyl)piperazin-1-yl]propan-2-ol (2R)-1-(4-bromophenoxy)-3-[4-(2-…

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) 2.88 4.81 -33.21 2 5 1 50 393.305 6 ↓
Hi High (pH 8-9.5) 2.88 4.52 -8.79 1 5 0 49 392.297 6 ↓
Mid Mid (pH 6-8) 2.88 6.9 -41.32 2 5 1 50 393.305 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-bromophenoxy)-3-[4-(2-pyridyl)piperazin-1-yl]propan-2-ol (2S)-1-(4-bromophenoxy)-3-[4-(2-…

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) 2.88 4.72 -33.24 2 5 1 50 393.305 6 ↓
Hi High (pH 8-9.5) 2.88 4.43 -8.75 1 5 0 49 392.297 6 ↓
Mid Mid (pH 6-8) 2.88 6.81 -41.2 2 5 1 50 393.305 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(3,5-dimethylphenoxy)propyl]-4-(2-pyridyl)piperazine 1-[3-(3,5-dimethylphenoxy)propyl…

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) 3.81 9.66 -30.52 1 4 1 30 326.464 6 ↓
Hi High (pH 8-9.5) 3.81 9.34 -7.18 0 4 0 29 325.456 6 ↓
Mid Mid (pH 6-8) 3.81 11.89 -95.93 2 4 2 31 327.472 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[4-[3-(4-cyanophenoxy)propyl]piperazin-1-yl]pyridine-3-carbonitrile 6-[4-[3-(4-cyanophenoxy)propyl]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) 2.50 11.01 -57.33 1 6 1 77 348.43 6 ↓
Mid Mid (pH 6-8) 2.50 8.8 -11.49 0 6 0 76 347.422 6 ↓

Analogs

20230296
20230296

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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) 4.18 13.1 -47.84 1 7 1 80 463.48 10 ↓
Mid Mid (pH 6-8) 4.18 10.9 -9.79 0 7 0 79 462.472 10 ↓

Analogs

19850885
19850885

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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) 3.27 12.97 -43.04 1 7 1 80 409.51 9 ↓
Mid Mid (pH 6-8) 3.27 10.75 -8.19 0 7 0 79 408.502 9 ↓

Parameters Provided:

ring.id = 92475
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 = 92475 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=92475&filter.purchasability=annotated

Embed Link to Results