Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_266pc5b2ldr1ss542fsa8tdms6, 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

44686048
44686048
44686051
44686051

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine N-[(3,5-dimethyl-1H-pyrazol-4-yl…

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 4.83 -32.65 3 4 1 45 237.371 5 ↓
Hi High (pH 8-9.5) 1.04 4.3 -40.47 3 4 1 49 237.371 5 ↓
Hi High (pH 8-9.5) 1.04 2.58 -5.15 2 4 0 44 236.363 5 ↓

Analogs

44686048
44686048
44686051
44686051

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine N-[(3,5-dimethyl-1H-pyrazol-4-yl…

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 4.76 -34.72 3 4 1 45 237.371 5 ↓
Hi High (pH 8-9.5) 1.04 4.32 -40.1 3 4 1 49 237.371 5 ↓
Hi High (pH 8-9.5) 1.04 2.98 -4.55 2 4 0 44 236.363 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]methanamine 1-(1-ethyl-3,5-dimethyl-pyrazol-…

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) 1.49 6.87 -32.74 2 4 1 34 265.425 6 ↓
Hi High (pH 8-9.5) 1.49 4.62 -6.16 1 4 0 33 264.417 6 ↓
Hi High (pH 8-9.5) 1.49 6.34 -40.34 2 4 1 38 265.425 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]methanamine 1-(1-ethyl-3,5-dimethyl-pyrazol-…

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) 1.49 6.8 -35.2 2 4 1 34 265.425 6 ↓
Hi High (pH 8-9.5) 1.49 5 -5.55 1 4 0 33 264.417 6 ↓
Hi High (pH 8-9.5) 1.49 6.35 -39.83 2 4 1 38 265.425 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1-tert-butylpyrazol-4-yl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine N-[(1-tert-butylpyrazol-4-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) 1.86 7.12 -31.4 2 4 1 34 265.425 6 ↓
Mid Mid (pH 6-8) 1.86 6.59 -38.71 2 4 1 38 265.425 6 ↓
Mid Mid (pH 6-8) 1.86 8.38 -116.03 3 4 2 39 266.433 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1-tert-butylpyrazol-4-yl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine N-[(1-tert-butylpyrazol-4-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) 1.86 6.42 -34.47 2 4 1 34 265.425 6 ↓
Mid Mid (pH 6-8) 1.86 5.41 -43.61 2 4 1 38 265.425 6 ↓
Mid Mid (pH 6-8) 1.86 7.73 -113.68 3 4 2 39 266.433 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]methanamine 1-[(2R)-1-ethylpyrrolidin-2-yl]-…

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) 1.95 6.19 -36.17 2 4 1 34 265.425 6 ↓
Mid Mid (pH 6-8) 1.95 5.23 -45.6 2 4 1 38 265.425 6 ↓
Mid Mid (pH 6-8) 1.95 7.54 -118.21 3 4 2 39 266.433 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]methanamine 1-[(2S)-1-ethylpyrrolidin-2-yl]-…

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) 1.95 6.86 -34.31 2 4 1 34 265.425 6 ↓
Mid Mid (pH 6-8) 1.95 6.42 -41.03 2 4 1 38 265.425 6 ↓
Mid Mid (pH 6-8) 1.95 8.23 -119.35 3 4 2 39 266.433 6 ↓

Parameters Provided:

ring.id = 113812
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 = 113812 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=113812&filter.purchasability=annotated

Embed Link to Results