Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_ru6cg1fl3ccn4r1rrtimprn967, 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: (2S,3S)-1-methyl-2-(8-quinolyl)piperidin-3-amine (2S,3S)-1-methyl-2-(8-quinolyl)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) 1.15 4.63 -35.78 3 3 1 44 242.346 1 ↓
Lo Low (pH 4.5-6) 1.15 6.28 -108.38 4 3 2 45 243.354 1 ↓
Lo Low (pH 4.5-6) 1.15 5.92 -29.59 3 3 1 43 242.346 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-methyl-2-(8-quinolyl)piperidin-3-amine (2S,3R)-1-methyl-2-(8-quinolyl)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) 1.15 4.61 -32.44 3 3 1 44 242.346 1 ↓
Lo Low (pH 4.5-6) 1.15 6.5 -97.89 4 3 2 45 243.354 1 ↓
Lo Low (pH 4.5-6) 1.15 6.28 -33.29 3 3 1 43 242.346 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-ethyl-2-(8-quinolyl)piperidin-3-amine (2S,3S)-1-ethyl-2-(8-quinolyl)pi…

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) 1.52 5.39 -35.96 3 3 1 44 256.373 2 ↓
Lo Low (pH 4.5-6) 1.52 6.93 -106.46 4 3 2 45 257.381 2 ↓
Lo Low (pH 4.5-6) 1.52 6.56 -27.52 3 3 1 43 256.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-ethyl-2-(8-quinolyl)piperidin-3-amine (2S,3R)-1-ethyl-2-(8-quinolyl)pi…

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) 1.52 5.38 -32.51 3 3 1 44 256.373 2 ↓
Lo Low (pH 4.5-6) 1.52 6.91 -30.92 3 3 1 43 256.373 2 ↓
Lo Low (pH 4.5-6) 1.52 7.14 -96.81 4 3 2 45 257.381 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-propyl-2-(8-quinolyl)piperidin-3-amine (2S,3S)-1-propyl-2-(8-quinolyl)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) 2.03 6.14 -36.24 3 3 1 44 270.4 3 ↓
Lo Low (pH 4.5-6) 2.03 7.67 -108.17 4 3 2 45 271.408 3 ↓
Lo Low (pH 4.5-6) 2.03 7.3 -27.79 3 3 1 43 270.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-propyl-2-(8-quinolyl)piperidin-3-amine (2S,3R)-1-propyl-2-(8-quinolyl)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) 2.03 6.13 -32.54 3 3 1 44 270.4 3 ↓
Lo Low (pH 4.5-6) 2.03 7.88 -98.3 4 3 2 45 271.408 3 ↓
Lo Low (pH 4.5-6) 2.03 7.65 -31.32 3 3 1 43 270.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-isopropyl-2-(8-quinolyl)piperidin-3-amine (2S,3S)-1-isopropyl-2-(8-quinoly…

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 5.75 -36.48 3 3 1 44 270.4 2 ↓
Lo Low (pH 4.5-6) 1.82 7.24 -106.32 4 3 2 45 271.408 2 ↓
Lo Low (pH 4.5-6) 1.82 6.87 -26.54 3 3 1 43 270.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-isopropyl-2-(8-quinolyl)piperidin-3-amine (2S,3R)-1-isopropyl-2-(8-quinoly…

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 5.53 -32.84 3 3 1 44 270.4 2 ↓
Lo Low (pH 4.5-6) 1.82 7.29 -96.42 4 3 2 45 271.408 2 ↓
Lo Low (pH 4.5-6) 1.82 7.06 -30.08 3 3 1 43 270.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-tert-butyl-2-(8-quinolyl)piperidin-3-amine (2S,3S)-1-tert-butyl-2-(8-quinol…

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) 2.33 5.85 -39.82 3 3 1 44 284.427 2 ↓
Mid Mid (pH 6-8) 2.33 7.15 -25.36 3 3 1 43 284.427 2 ↓
Lo Low (pH 4.5-6) 2.33 7.51 -107.9 4 3 2 45 285.435 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-tert-butyl-2-(8-quinolyl)piperidin-3-amine (2S,3R)-1-tert-butyl-2-(8-quinol…

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) 2.33 5.04 -36.51 3 3 1 44 284.427 2 ↓
Mid Mid (pH 6-8) 2.33 6.68 -28.47 3 3 1 43 284.427 2 ↓
Lo Low (pH 4.5-6) 2.33 6.95 -100.07 4 3 2 45 285.435 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-isobutyl-2-(8-quinolyl)piperidin-3-amine (2S,3S)-1-isobutyl-2-(8-quinolyl…

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) 2.27 7 -36.57 3 3 1 44 284.427 3 ↓
Lo Low (pH 4.5-6) 2.27 7.96 -26.77 3 3 1 43 284.427 3 ↓
Lo Low (pH 4.5-6) 2.27 8.33 -106.76 4 3 2 45 285.435 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-isobutyl-2-(8-quinolyl)piperidin-3-amine (2S,3R)-1-isobutyl-2-(8-quinolyl…

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) 2.27 6.99 -32.67 3 3 1 44 284.427 3 ↓
Lo Low (pH 4.5-6) 2.27 8.31 -30.18 3 3 1 43 284.427 3 ↓
Lo Low (pH 4.5-6) 2.27 8.54 -97.85 4 3 2 45 285.435 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-(2-methoxyethyl)-2-(8-quinolyl)piperidin-3-amine (2S,3S)-1-(2-methoxyethyl)-2-(8-…

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) 1.13 4.5 -33.86 3 4 1 53 286.399 4 ↓
Lo Low (pH 4.5-6) 1.13 4.85 -90.89 4 4 2 54 287.407 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-(2-methoxyethyl)-2-(8-quinolyl)piperidin-3-amine (2S,3R)-1-(2-methoxyethyl)-2-(8-…

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) 1.13 4.49 -33.01 3 4 1 53 286.399 4 ↓
Lo Low (pH 4.5-6) 1.13 4.85 -104.17 4 4 2 54 287.407 4 ↓

Parameters Provided:

ring.id = 532113
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 = 532113 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=532113&filter.purchasability=annotated

Embed Link to Results