Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_82ohmsu11k9lkkcamutddb7f65, 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: 4-methyl-N1-[3-(N-methylanilino)propyl]benzene-1,3-diamine 4-methyl-N1-[3-(N-methylanilino)…

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) 3.65 7.21 -5.26 3 3 0 41 269.392 6 ↓
Lo Low (pH 4.5-6) 3.65 7.64 -21.51 4 3 0 42 270.4 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N'-(3-nitrophenyl)-N-phenyl-propane-1,3-diamine N-methyl-N'-(3-nitrophenyl)-N-ph…

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) 3.73 9.26 -9.38 1 5 0 61 285.347 7 ↓

Analogs

32230209
32230209

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N,N'-diphenyl-propane-1,3-diamine N-methyl-N,N'-diphenyl-propane-1…

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) 3.79 8.55 -4.34 1 2 0 15 240.35 6 ↓
Lo Low (pH 4.5-6) 3.79 8.99 -20.76 2 2 0 16 241.358 6 ↓

Analogs

41234457
41234457

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N,N'-diphenyl-propane-1,3-diamine N-ethyl-N,N'-diphenyl-propane-1,…

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) 4.17 9.49 -4.1 1 2 0 15 254.377 7 ↓
Lo Low (pH 4.5-6) 4.17 9.57 -21.52 2 2 0 16 255.385 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-methoxyphenyl)-N-methyl-N'-phenyl-propane-1,3-diamine N-(3-methoxyphenyl)-N-methyl-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) 3.83 7.84 -6.08 1 3 0 24 270.376 7 ↓
Lo Low (pH 4.5-6) 3.83 8.3 -21.28 2 3 0 26 271.384 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-(m-tolyl)-N'-phenyl-propane-1,3-diamine N-methyl-N-(m-tolyl)-N'-phenyl-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) 4.22 9.22 -4.47 1 2 0 15 254.377 6 ↓
Lo Low (pH 4.5-6) 4.22 9.66 -20.44 2 2 0 16 255.385 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorophenyl)-N-methyl-N'-phenyl-propane-1,3-diamine N-(4-fluorophenyl)-N-methyl-N'-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) 3.96 8.62 -5.4 1 2 0 15 258.34 6 ↓
Lo Low (pH 4.5-6) 3.96 9.05 -25.04 2 2 0 16 259.348 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N'-phenyl-N-(p-tolyl)propane-1,3-diamine N-methyl-N'-phenyl-N-(p-tolyl)pr…

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) 4.24 9.23 -4.35 1 2 0 15 254.377 6 ↓
Lo Low (pH 4.5-6) 4.24 9.67 -19.09 2 2 0 16 255.385 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyphenyl)-N-methyl-N'-phenyl-propane-1,3-diamine N-(2-methoxyphenyl)-N-methyl-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) 3.80 8.44 -4.7 1 3 0 24 270.376 7 ↓
Lo Low (pH 4.5-6) 3.80 8.49 -33.27 2 3 1 26 271.384 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-(o-tolyl)-N'-phenyl-propane-1,3-diamine N-methyl-N-(o-tolyl)-N'-phenyl-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) 4.19 10.02 -3.57 1 2 0 15 254.377 6 ↓
Mid Mid (pH 6-8) 4.19 9.81 -35.42 2 2 1 16 255.385 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-methoxyphenyl)-N-methyl-N'-phenyl-propane-1,3-diamine N-(4-methoxyphenyl)-N-methyl-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) 3.85 7.84 -5.9 1 3 0 24 270.376 7 ↓
Mid Mid (pH 6-8) 3.85 8.29 -22.43 2 3 0 26 271.384 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-fluorophenyl)-N-methyl-N'-phenyl-propane-1,3-diamine N-(2-fluorophenyl)-N-methyl-N'-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) 3.91 8.97 -4.94 1 2 0 15 258.34 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-fluorophenyl)-N-methyl-N'-phenyl-propane-1,3-diamine N-(3-fluorophenyl)-N-methyl-N'-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) 3.93 8.62 -5.35 1 2 0 15 258.34 6 ↓

Parameters Provided:

ring.id = 5596
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 = 5596 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5596&filter.purchasability=annotated

Embed Link to Results