Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_3dtg1eil2nd9jocb5uvlu1j0m2, 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-[4-(4-chlorothiazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone 1-[4-(4-chlorothiazole-5-carbony…

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) 0.87 4.17 -15.25 0 5 0 54 287.772 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(2-butyl-4-methyl-thiazole-5-carbonyl)-1,4-diazepan-1-yl]acetamide 2-[4-(2-butyl-4-methyl-thiazole-…

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) 1.01 4.92 -51.86 3 6 1 81 339.485 6 ↓
Hi High (pH 8-9.5) 1.01 3.25 -14.31 2 6 0 80 338.477 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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) 3.40 8.93 -10 0 6 0 63 381.542 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorothiazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (4-chlorothiazol-5-yl)-(4-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) 0.88 1.45 -27.1 0 6 0 71 323.827 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(2-ethylthiazole-5-carbonyl)-1,4-diazepan-1-yl]acetamide 2-[4-(2-ethylthiazole-5-carbonyl…

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) -0.27 2.77 -52.95 3 6 1 81 297.404 4 ↓
Hi High (pH 8-9.5) -0.27 1.12 -15.23 2 6 0 80 296.396 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(4-methylthiazole-5-carbonyl)-1,4-diazepan-1-yl]acetamide 2-[4-(4-methylthiazole-5-carbony…

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) -0.34 1.88 -51.97 3 6 1 81 283.377 3 ↓
Hi High (pH 8-9.5) -0.34 0.21 -14.9 2 6 0 80 282.369 3 ↓

Parameters Provided:

ring.id = 171660
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 = 171660 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=171660&filter.purchasability=annotated

Embed Link to Results