Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_7b5sqfnn459u02kb1gpt7vemi1, 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: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-furylmethyl)-N-methyl-ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-yl]-…

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) 0.30 -0.32 -12.9 1 5 0 63 272.37 6 ↓
Mid Mid (pH 6-8) 0.30 0.85 -63.13 2 5 1 67 273.378 6 ↓
Mid Mid (pH 6-8) 0.30 2 -51.15 2 5 1 64 273.378 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-furylmethyl)-N-methyl-ethane-1,2-diamine N'-[(3S)-1,1-dioxothiolan-3-yl]-…

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) 0.30 -0.38 -13.48 1 5 0 63 272.37 6 ↓
Mid Mid (pH 6-8) 0.30 1.96 -52.09 2 5 1 64 273.378 6 ↓
Mid Mid (pH 6-8) 0.30 0.76 -62.54 2 5 1 67 273.378 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(5-methyl-2-furyl)methyl]ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-yl]-…

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) 0.52 0.49 -13.23 1 5 0 63 286.397 6 ↓
Mid Mid (pH 6-8) 0.52 2.83 -51.21 2 5 1 64 287.405 6 ↓
Mid Mid (pH 6-8) 0.52 1.66 -63.42 2 5 1 67 287.405 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(5-methyl-2-furyl)methyl]ethane-1,2-diamine N'-[(3S)-1,1-dioxothiolan-3-yl]-…

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) 0.52 0.53 -13.83 1 5 0 63 286.397 6 ↓
Mid Mid (pH 6-8) 0.52 2.87 -52.44 2 5 1 64 287.405 6 ↓
Mid Mid (pH 6-8) 0.52 1.68 -63.5 2 5 1 67 287.405 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-N'-(2-furylmethyl)-N-methyl-ethane-1,2-diamine N-[(3R)-1,1-dioxothiolan-3-yl]-N…

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) 0.30 0.69 -55.78 2 5 1 67 273.378 6 ↓
Hi High (pH 8-9.5) 0.30 -0.69 -12.76 1 5 0 63 272.37 6 ↓
Lo Low (pH 4.5-6) 0.30 3.16 -143.33 3 5 2 68 274.386 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-N'-(2-furylmethyl)-N-methyl-ethane-1,2-diamine N-[(3S)-1,1-dioxothiolan-3-yl]-N…

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) 0.30 0.93 -55.87 2 5 1 67 273.378 6 ↓
Hi High (pH 8-9.5) 0.30 -0.44 -13 1 5 0 63 272.37 6 ↓
Lo Low (pH 4.5-6) 0.30 3.19 -145.16 3 5 2 68 274.386 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-[(1S)-1-(2-furyl)ethyl]-N'-methyl-ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-yl]-…

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 1.17 -53.09 2 5 1 67 287.405 6 ↓
Hi High (pH 8-9.5) 0.86 -0.04 -12.62 1 5 0 63 286.397 6 ↓
Lo Low (pH 4.5-6) 0.86 3.65 -141.46 3 5 2 68 288.413 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-[(1R)-1-(2-furyl)ethyl]-N'-methyl-ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-yl]-…

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 1.17 -53.07 2 5 1 67 287.405 6 ↓
Hi High (pH 8-9.5) 0.86 -0 -13.16 1 5 0 63 286.397 6 ↓
Lo Low (pH 4.5-6) 0.86 3.66 -141.45 3 5 2 68 288.413 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-N-(2-furylmethyl)ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-yl]-…

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) 0.68 0.56 -12.59 1 5 0 63 286.397 7 ↓
Mid Mid (pH 6-8) 0.68 1.72 -59.73 2 5 1 67 287.405 7 ↓
Mid Mid (pH 6-8) 0.68 2.71 -48.89 2 5 1 64 287.405 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-N-(2-furylmethyl)ethane-1,2-diamine N'-[(3S)-1,1-dioxothiolan-3-yl]-…

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) 0.68 0.59 -12.81 1 5 0 63 286.397 7 ↓
Mid Mid (pH 6-8) 0.68 1.73 -59.57 2 5 1 67 287.405 7 ↓
Mid Mid (pH 6-8) 0.68 2.75 -49.75 2 5 1 64 287.405 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N2-[(3R)-1,1-dioxothiolan-3-yl]-N1-(2-furylmethyl)-N2-methyl-propane-1,2-diamine (2S)-N2-[(3R)-1,1-dioxothiolan-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) 0.63 1.78 -56.3 2 5 1 67 287.405 6 ↓
Hi High (pH 8-9.5) 0.63 0.46 -12.77 1 5 0 63 286.397 6 ↓
Lo Low (pH 4.5-6) 0.63 3.59 -144 3 5 2 68 288.413 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N2-[(3R)-1,1-dioxothiolan-3-yl]-N1-(2-furylmethyl)-N2-methyl-propane-1,2-diamine (2R)-N2-[(3R)-1,1-dioxothiolan-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) 0.63 1.86 -54.75 2 5 1 67 287.405 6 ↓
Hi High (pH 8-9.5) 0.63 0.13 -12.65 1 5 0 63 286.397 6 ↓
Lo Low (pH 4.5-6) 0.63 3.75 -144.76 3 5 2 68 288.413 6 ↓

Parameters Provided:

ring.id = 54362
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 = 54362 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=54362&filter.purchasability=annotated

Embed Link to Results