Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_h0dbf9b74847crngnpj5t0nlm7, 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: 1-benzyl-3,7-dimethyl-8-propoxy-purine-2,6-dione 1-benzyl-3,7-dimethyl-8-propoxy-…

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) 2.91 -0.46 -7.27 0 7 0 71 328.372 5 ↓
Mid Mid (pH 6-8) 2.91 0.36 -35.11 1 7 1 72 329.38 5 ↓

Analogs

1111921
1111921
1514726
1514726
1696358
1696358
13473616
13473616
13776411
13776411

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorobenzyl)-3-methyl-7H-purine-2,6-quinone 1-(4-chlorobenzyl)-3-methyl-7H-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) 2.27 -0.24 -16.7 1 6 0 72 290.71 2 ↓
Mid Mid (pH 6-8) 2.27 -0.02 -49.15 2 6 1 73 291.718 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-chlorophenyl)methyl]-8-(4-hydroxybutylamino)-3,7-dimethyl-purine-2,6-dione 1-[(2-chlorophenyl)methyl]-8-(4-…

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) 2.38 -2.39 -13.7 2 8 0 94 391.859 7 ↓

Analogs

13512291
13512291

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3-chlorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethyl-purine-2,6-dione 1-[(3-chlorophenyl)methyl]-8-(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) 2.13 -3.06 -11.3 2 8 0 94 377.832 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetonyl-8-bromo-1-[(3-chlorophenyl)methyl]-3-methyl-purine-2,6-dione 7-acetonyl-8-bromo-1-[(3-chlorop…

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) 2.99 10.15 -11.7 0 7 0 79 425.67 4 ↓

Parameters Provided:

ring.id = 97326
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 = 97326 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=97326&filter.purchasability=annotated

Embed Link to Results