Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_3on9eke9q80jkhhk65jshqjfn6, 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: 8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-isopentyl-1,3-dimethyl-purine-2,6-dione 8-[[4-(2-hydroxyethyl)piperazin-…

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) 0.88 5.33 -52.8 2 9 1 90 393.512 7 ↓
Mid Mid (pH 6-8) 0.88 3.04 -11.87 1 9 0 89 392.504 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butyl-8-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-7-ethyl-purine-2,6-dione 3-butyl-8-[[4-(2,2-difluoroethyl…

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) 1.23 5.34 -12.12 1 8 0 79 398.458 8 ↓
Mid Mid (pH 6-8) 1.23 7.64 -53.35 2 8 1 80 399.466 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butyl-8-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-7-methyl-purine-2,6-dione 3-butyl-8-[[4-(2,2-difluoroethyl…

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) 0.86 4.19 -11.56 1 8 0 79 384.431 7 ↓
Mid Mid (pH 6-8) 0.86 6.43 -52.84 2 8 1 80 385.439 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(4-acetylpiperazin-1-yl)methyl]-3-butyl-7-methyl-purine-2,6-dione 8-[(4-acetylpiperazin-1-yl)methy…

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) -0.35 4.45 -16.68 1 9 0 96 362.434 5 ↓
Mid Mid (pH 6-8) -0.35 6.64 -63.53 2 9 1 97 363.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7H-purine-2,6-dione 8-[(4-ethylpiperazin-1-yl)methyl…

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) -0.84 2.35 -43.42 3 8 1 91 293.351 3 ↓
Hi High (pH 8-9.5) -0.39 -0.75 -37.24 1 8 -1 93 291.335 3 ↓
Mid Mid (pH 6-8) -0.84 0.09 -8.99 2 8 0 90 292.343 3 ↓

Parameters Provided:

ring.id = 67345
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 = 67345 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=67345&filter.purchasability=annotated

Embed Link to Results