Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_h73tr3jvqb08ena78sjdqo1d90, 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: (3R,4S)-N4-(cyclobutylmethyl)-N4-methyl-1,1-dioxo-thiolane-3,4-diamine (3R,4S)-N4-(cyclobutylmethyl)-N4…

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) -0.50 0.04 -9.05 2 4 0 63 232.349 3 ↓
Mid Mid (pH 6-8) -0.50 0.34 -57.46 3 4 1 65 233.357 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-N4-(cyclobutylmethyl)-N4-methyl-1,1-dioxo-thiolane-3,4-diamine (3R,4R)-N4-(cyclobutylmethyl)-N4…

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) -0.50 -1.32 -8.4 2 4 0 63 232.349 3 ↓
Mid Mid (pH 6-8) -0.50 -1.26 -58.81 3 4 1 65 233.357 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-4-[cyclobutylmethyl(methyl)amino]-1,1-dioxo-thiolan-3-ol (3R,4S)-4-[cyclobutylmethyl(meth…

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) -0.01 1.31 -48.28 2 4 1 59 234.341 3 ↓
Mid Mid (pH 6-8) -0.01 -0.83 -10.94 1 4 0 58 233.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-4-[cyclobutylmethyl(methyl)amino]-1,1-dioxo-thiolan-3-ol (3R,4R)-4-[cyclobutylmethyl(meth…

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) -0.01 0.54 -46.24 2 4 1 59 234.341 3 ↓
Mid Mid (pH 6-8) -0.01 -1.56 -9.58 1 4 0 58 233.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(aminomethyl)-N-(cyclobutylmethyl)-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-3-(aminomethyl)-N-(cyclobut…

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) -0.22 -0.14 -60.6 3 4 1 65 247.384 4 ↓
Mid Mid (pH 6-8) -0.22 1.29 -44.81 3 4 1 65 247.384 4 ↓
Mid Mid (pH 6-8) -0.22 -0.46 -9.74 2 4 0 63 246.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-N-(cyclobutylmethyl)-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-3-(aminomethyl)-N-(cyclobut…

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) -0.22 -0.02 -60.95 3 4 1 65 247.384 4 ↓
Mid Mid (pH 6-8) -0.22 1.43 -46.71 3 4 1 65 247.384 4 ↓
Mid Mid (pH 6-8) -0.22 -0.3 -8.98 2 4 0 63 246.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(cyclobutylmethyl)-1,1-dioxo-thiolan-3-amine (3R)-N-(cyclobutylmethyl)-1,1-di…

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) 0.66 2.1 -57.91 2 3 1 51 204.315 3 ↓
Hi High (pH 8-9.5) 0.66 0.94 -10 1 3 0 46 203.307 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(cyclobutylmethyl)-1,1-dioxo-thiolan-3-amine (3S)-N-(cyclobutylmethyl)-1,1-di…

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) 0.66 2.12 -58.16 2 3 1 51 204.315 3 ↓
Hi High (pH 8-9.5) 0.66 0.97 -10.6 1 3 0 46 203.307 3 ↓

Parameters Provided:

ring.id = 217599
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 = 217599 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=217599&filter.purchasability=annotated

Embed Link to Results