Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_khekj6nte3imdigrhrdjtps4a3, 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: (2R,3S)-N-(2H-chromen-3-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine (2R,3S)-N-(2H-chromen-3-ylmethyl…

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) 3.22 8.66 -48.57 2 4 1 44 298.41 5 ↓
Hi High (pH 8-9.5) 3.22 7.67 -7.23 1 4 0 39 297.402 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-N-(2H-chromen-3-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine (2R,3R)-N-(2H-chromen-3-ylmethyl…

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) 3.22 8.12 -47.59 2 4 1 44 298.41 5 ↓
Hi High (pH 8-9.5) 3.22 7.02 -8.2 1 4 0 39 297.402 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-N-(2H-chromen-3-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine (2S,3S)-N-(2H-chromen-3-ylmethyl…

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) 3.22 8.17 -47.98 2 4 1 44 298.41 5 ↓
Hi High (pH 8-9.5) 3.22 7.13 -7.31 1 4 0 39 297.402 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-N-(2H-chromen-3-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine (2S,3R)-N-(2H-chromen-3-ylmethyl…

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) 3.22 8.66 -48.41 2 4 1 44 298.41 5 ↓
Hi High (pH 8-9.5) 3.22 7.45 -8.43 1 4 0 39 297.402 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2H-chromen-3-ylmethyl)-1-(4-methylpyrazol-1-yl)propan-2-amine (2R)-N-(2H-chromen-3-ylmethyl)-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) 2.86 8.14 -42.13 2 4 1 44 284.383 5 ↓
Mid Mid (pH 6-8) 2.86 6.76 -8.24 1 4 0 39 283.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2H-chromen-3-ylmethyl)-1-(4-methylpyrazol-1-yl)propan-2-amine (2S)-N-(2H-chromen-3-ylmethyl)-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) 2.86 8.37 -38.5 2 4 1 44 284.383 5 ↓
Mid Mid (pH 6-8) 2.86 7.17 -8.15 1 4 0 39 283.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2H-chromen-3-ylmethyl)-2-(4-methylpyrazol-1-yl)ethanamine N-(2H-chromen-3-ylmethyl)-2-(4-m…

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) 2.18 7.4 -49.15 2 4 1 44 270.356 5 ↓
Mid Mid (pH 6-8) 2.18 6.05 -7.89 1 4 0 39 269.348 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(7-methoxy-2H-chromen-3-yl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine N-[(7-methoxy-2H-chromen-3-yl)me…

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) 2.21 6.71 -51.92 2 5 1 53 300.382 6 ↓
Mid Mid (pH 6-8) 2.21 5.35 -9.28 1 5 0 48 299.374 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2H-chromen-3-ylmethyl)-2-pyrazol-1-yl-ethanamine N-(2H-chromen-3-ylmethyl)-2-pyra…

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) 1.80 6.73 -49.36 2 4 1 44 256.329 5 ↓
Mid Mid (pH 6-8) 1.80 5.37 -8.46 1 4 0 39 255.321 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6-chloro-2H-chromen-3-yl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine N-[(6-chloro-2H-chromen-3-yl)met…

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 7.93 -50.72 2 4 1 44 304.801 5 ↓
Mid Mid (pH 6-8) 2.83 6.57 -7.01 1 4 0 39 303.793 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(7-methoxy-2H-chromen-3-yl)methyl]-2-pyrazol-1-yl-ethanamine N-[(7-methoxy-2H-chromen-3-yl)me…

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) 1.83 6.03 -52.05 2 5 1 53 286.355 6 ↓
Mid Mid (pH 6-8) 1.83 4.68 -10.05 1 5 0 48 285.347 6 ↓

Parameters Provided:

ring.id = 353779
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 = 353779 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=353779&filter.purchasability=annotated

Embed Link to Results