Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_fqcrdap1q2j2obal52gsp8tn75, 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: N4-(cyclobutylmethyl)-N4-methyl-pyridine-3,4-diamine N4-(cyclobutylmethyl)-N4-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) 1.42 5.32 -28.97 3 3 1 43 192.286 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[cyclobutylmethyl(methyl)amino]-2-pyridyl]methanol [4-[cyclobutylmethyl(methyl)amin…

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) 1.59 3.99 -28.77 2 3 1 38 207.297 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(chloromethyl)-N-(cyclobutylmethyl)-N-methyl-pyridin-4-amine 2-(chloromethyl)-N-(cyclobutylme…

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) 2.83 7.75 -29.02 1 2 1 17 225.743 4 ↓
Hi High (pH 8-9.5) 2.83 7.31 -4.8 0 2 0 16 224.735 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[cyclobutylmethyl(methyl)amino]pyridine-2-carboxylic 4-[cyclobutylmethyl(methyl)amino…

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) 1.82 7.1 -33.07 1 4 0 58 220.272 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-2-(ethylaminomethyl)-N-methyl-pyridin-4-amine N-(cyclobutylmethyl)-2-(ethylami…

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) 2.19 7.08 -101.42 3 3 2 34 235.375 6 ↓
Mid Mid (pH 6-8) 2.19 5.71 -26.19 2 3 1 29 234.367 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-N-methyl-2-(propylaminomethyl)pyridin-4-amine N-(cyclobutylmethyl)-N-methyl-2-…

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) 2.69 7.83 -103.55 3 3 2 34 249.402 7 ↓
Mid Mid (pH 6-8) 2.69 6.48 -26.35 2 3 1 29 248.394 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-2-[(isopropylamino)methyl]-N-methyl-pyridin-4-amine N-(cyclobutylmethyl)-2-[(isoprop…

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) 2.48 7.61 -100.42 3 3 2 34 249.402 6 ↓
Mid Mid (pH 6-8) 2.48 6.38 -26.2 2 3 1 29 248.394 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(tert-butylamino)methyl]-N-(cyclobutylmethyl)-N-methyl-pyridin-4-amine 2-[(tert-butylamino)methyl]-N-(c…

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) 3.00 8.04 -98.69 3 3 2 34 263.429 6 ↓
Mid Mid (pH 6-8) 3.00 6.8 -26.19 2 3 1 29 262.421 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-2-[(isobutylamino)methyl]-N-methyl-pyridin-4-amine N-(cyclobutylmethyl)-2-[(isobuty…

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) 2.93 8.53 -104.52 3 3 2 34 263.429 7 ↓
Mid Mid (pH 6-8) 2.93 7.31 -26.47 2 3 1 29 262.421 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-N-methyl-2-(methylaminomethyl)pyridin-4-amine N-(cyclobutylmethyl)-N-methyl-2-…

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) 1.81 6.22 -101.04 3 3 2 34 221.348 5 ↓
Mid Mid (pH 6-8) 1.81 4.78 -26.11 2 3 1 29 220.34 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(aminomethyl)-N-(cyclobutylmethyl)-N-methyl-pyridin-4-amine 2-(aminomethyl)-N-(cyclobutylmet…

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) 1.44 4.11 -26.8 3 3 1 43 206.313 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N4-(cyclobutylmethyl)pyridine-3,4-diamine N4-(cyclobutylmethyl)pyridine-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) 1.18 2.99 -27.82 4 3 1 52 178.259 3 ↓
Hi High (pH 8-9.5) 1.18 2.54 -4.53 3 3 0 51 177.251 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)-3-nitro-pyridin-4-amine N-(cyclobutylmethyl)-3-nitro-pyr…

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) 1.65 5.33 -6.45 1 5 0 71 207.233 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclobutylmethyl)pyridin-4-amine N-(cyclobutylmethyl)pyridin-4-amine

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) 1.55 4.87 -28.78 2 2 1 26 163.244 3 ↓

Analogs

45647756
45647756
45647758
45647758

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(cyclobutylmethylamino)pyridine-2-carboxylic 4-(cyclobutylmethylamino)pyridin…

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) 1.58 5.39 -33.72 2 4 0 66 206.245 4 ↓

Parameters Provided:

ring.id = 217311
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 = 217311 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=217311&filter.purchasability=annotated

Embed Link to Results