Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_fkdnodc6k7nivmrgrfkpcd8255, 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: 1-[5-(5-isoquinolyl)-2-furyl]ethanone 1-[5-(5-isoquinolyl)-2-furyl]eth…

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) 3.08 7.4 -9.38 0 3 0 43 237.258 2 ↓
Lo Low (pH 4.5-6) 3.08 7.86 -41.34 1 3 1 44 238.266 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[5-(5-isoquinolyl)-2-furyl]ethanamine (1S)-1-[5-(5-isoquinolyl)-2-fury…

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) 1.04 5.61 -45.78 3 3 1 54 239.298 2 ↓
Lo Low (pH 4.5-6) 1.04 6.07 -89.42 4 3 2 55 240.306 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[5-(5-isoquinolyl)-2-furyl]ethanamine (1R)-1-[5-(5-isoquinolyl)-2-fury…

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) 1.04 5.61 -46.49 3 3 1 54 239.298 2 ↓
Lo Low (pH 4.5-6) 1.04 6.07 -93.31 4 3 2 55 240.306 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[5-(5-isoquinolyl)-2-furyl]-N-methyl-ethanamine (1S)-1-[5-(5-isoquinolyl)-2-fury…

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) 3.30 7.3 -40.48 2 3 1 43 253.325 3 ↓
Lo Low (pH 4.5-6) 3.30 7.77 -84.21 3 3 2 44 254.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[5-(5-isoquinolyl)-2-furyl]-N-methyl-ethanamine (1R)-1-[5-(5-isoquinolyl)-2-fury…

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) 3.30 7.3 -41.12 2 3 1 43 253.325 3 ↓
Lo Low (pH 4.5-6) 3.30 7.77 -87.71 3 3 2 44 254.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-ethyl-1-[5-(5-isoquinolyl)-2-furyl]ethanamine (1S)-N-ethyl-1-[5-(5-isoquinolyl…

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) 3.67 8.15 -39.41 2 3 1 43 267.352 4 ↓
Lo Low (pH 4.5-6) 3.67 8.62 -83.29 3 3 2 44 268.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-ethyl-1-[5-(5-isoquinolyl)-2-furyl]ethanamine (1R)-N-ethyl-1-[5-(5-isoquinolyl…

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) 3.67 8.15 -39.91 2 3 1 43 267.352 4 ↓
Lo Low (pH 4.5-6) 3.67 8.62 -86.49 3 3 2 44 268.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[5-(5-isoquinolyl)-2-furyl]ethyl]propan-1-amine N-[(1S)-1-[5-(5-isoquinolyl)-2-f…

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 8.91 -40.07 2 3 1 43 281.379 5 ↓
Lo Low (pH 4.5-6) 4.17 9.38 -84.39 3 3 2 44 282.387 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[5-(5-isoquinolyl)-2-furyl]ethyl]propan-1-amine N-[(1R)-1-[5-(5-isoquinolyl)-2-f…

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 8.91 -40.6 2 3 1 43 281.379 5 ↓
Lo Low (pH 4.5-6) 4.17 9.38 -87.77 3 3 2 44 282.387 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[5-(5-isoquinolyl)-2-furyl]ethanol (1S)-1-[5-(5-isoquinolyl)-2-fury…

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) 2.74 5.2 -11.6 1 3 0 46 239.274 2 ↓
Lo Low (pH 4.5-6) 2.74 5.67 -38.18 2 3 1 48 240.282 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[5-(5-isoquinolyl)-2-furyl]ethanol (1R)-1-[5-(5-isoquinolyl)-2-fury…

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) 2.74 5.08 -11.68 1 3 0 46 239.274 2 ↓
Lo Low (pH 4.5-6) 2.74 5.55 -37.55 2 3 1 48 240.282 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(5-isoquinolyl)-2-furyl]propan-2-one 1-[5-(5-isoquinolyl)-2-furyl]pro…

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) 2.90 8.22 -14.41 0 3 0 43 251.285 3 ↓
Lo Low (pH 4.5-6) 2.90 8.69 -42.62 1 3 1 44 252.293 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[5-(5-isoquinolyl)-2-furyl]propan-2-amine (2S)-1-[5-(5-isoquinolyl)-2-fury…

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) 2.56 6.41 -42.36 3 3 1 54 253.325 3 ↓
Lo Low (pH 4.5-6) 2.56 6.88 -85.89 4 3 2 55 254.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[5-(5-isoquinolyl)-2-furyl]propan-2-amine (2R)-1-[5-(5-isoquinolyl)-2-fury…

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) 2.56 6.39 -46.72 3 3 1 54 253.325 3 ↓
Lo Low (pH 4.5-6) 2.56 6.86 -84.66 4 3 2 55 254.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[5-(5-isoquinolyl)-2-furyl]-N-methyl-propan-2-amine (2S)-1-[5-(5-isoquinolyl)-2-fury…

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) 3.47 8.15 -38.06 2 3 1 43 267.352 4 ↓
Lo Low (pH 4.5-6) 3.47 8.62 -81.43 3 3 2 44 268.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[5-(5-isoquinolyl)-2-furyl]-N-methyl-propan-2-amine (2R)-1-[5-(5-isoquinolyl)-2-fury…

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) 3.47 8.12 -42.07 2 3 1 43 267.352 4 ↓
Lo Low (pH 4.5-6) 3.47 8.6 -80.26 3 3 2 44 268.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-ethyl-1-[5-(5-isoquinolyl)-2-furyl]propan-2-amine (2S)-N-ethyl-1-[5-(5-isoquinolyl…

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 9 -37.21 2 3 1 43 281.379 5 ↓
Lo Low (pH 4.5-6) 3.85 9.46 -80.58 3 3 2 44 282.387 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-ethyl-1-[5-(5-isoquinolyl)-2-furyl]propan-2-amine (2R)-N-ethyl-1-[5-(5-isoquinolyl…

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 8.98 -40.8 2 3 1 43 281.379 5 ↓
Lo Low (pH 4.5-6) 3.85 9.44 -79.55 3 3 2 44 282.387 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[5-(5-isoquinolyl)-2-furyl]propan-2-ol (2S)-1-[5-(5-isoquinolyl)-2-fury…

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) 3.09 5.79 -11.02 1 3 0 46 253.301 3 ↓
Lo Low (pH 4.5-6) 3.09 6.25 -37.49 2 3 1 48 254.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[5-(5-isoquinolyl)-2-furyl]propan-2-ol (2R)-1-[5-(5-isoquinolyl)-2-fury…

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) 3.09 5.79 -9.29 1 3 0 46 253.301 3 ↓
Lo Low (pH 4.5-6) 3.09 6.26 -37.88 2 3 1 48 254.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(5-isoquinolyl)-N-propyl-furan-2-carboxamide 5-(5-isoquinolyl)-N-propyl-furan…

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) 3.25 6.64 -10.23 1 4 0 55 280.327 4 ↓
Lo Low (pH 4.5-6) 3.25 7.12 -42.23 2 4 1 56 281.335 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(5-isoquinolyl)-2-furyl]methanol [5-(5-isoquinolyl)-2-furyl]methanol

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) 2.52 4.19 -10.98 1 3 0 46 225.247 2 ↓
Lo Low (pH 4.5-6) 2.52 4.65 -39.12 2 3 1 48 226.255 2 ↓

Parameters Provided:

ring.id = 36200
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 = 36200 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=36200&filter.purchasability=annotated

Embed Link to Results