Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_u6u0cq5c0fundt3t9283t0mmr7, 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: N-[(1-tert-butylpyrazol-4-yl)methyl]-1-[(2R)-4-ethylmorpholin-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) 1.30 4.4 -41.9 2 5 1 47 281.424 6 ↓
Hi High (pH 8-9.5) 1.30 3.04 -5.99 1 5 0 42 280.416 6 ↓
Lo Low (pH 4.5-6) 1.30 5.32 -37.54 2 5 1 44 281.424 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1-tert-butylpyrazol-4-yl)methyl]-1-[(2S)-4-ethylmorpholin-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) 1.30 4.44 -41.06 2 5 1 47 281.424 6 ↓
Hi High (pH 8-9.5) 1.30 3.02 -6.15 1 5 0 42 280.416 6 ↓
Lo Low (pH 4.5-6) 1.30 6.72 -103.05 3 5 2 48 282.432 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.14 3.22 -39.4 2 5 1 47 287.815 5 ↓
Hi High (pH 8-9.5) 1.14 1.86 -5.43 1 5 0 42 286.807 5 ↓
Lo Low (pH 4.5-6) 1.14 4.14 -37.37 2 5 1 44 287.815 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.14 3.26 -40.15 2 5 1 47 287.815 5 ↓
Hi High (pH 8-9.5) 1.14 1.84 -6.34 1 5 0 42 286.807 5 ↓
Lo Low (pH 4.5-6) 1.14 5.54 -102.94 3 5 2 48 288.823 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-chloro-3-isopropyl-1-methyl-pyrazol-4-yl)methyl]-1-[(2R)-4-ethylmorpholin-2-yl]methanamine N-[(5-chloro-3-isopropyl-1-methy…

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) 2.19 4.53 -39.64 2 5 1 47 315.869 6 ↓
Hi High (pH 8-9.5) 2.19 3.16 -4.94 1 5 0 42 314.861 6 ↓
Lo Low (pH 4.5-6) 2.19 6.81 -103.35 3 5 2 48 316.877 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-chloro-3-isopropyl-1-methyl-pyrazol-4-yl)methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine N-[(5-chloro-3-isopropyl-1-methy…

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) 2.19 4.57 -40.53 2 5 1 47 315.869 6 ↓
Hi High (pH 8-9.5) 2.19 3.13 -5.85 1 5 0 42 314.861 6 ↓
Lo Low (pH 4.5-6) 2.19 5.42 -38.65 2 5 1 44 315.869 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-chloro-1-isobutyl-3-methyl-pyrazol-4-yl)methyl]-1-[(2R)-4-ethylmorpholin-2-yl]methanamine N-[(5-chloro-1-isobutyl-3-methyl…

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) 2.26 5.24 -38.85 2 5 1 47 329.896 7 ↓
Hi High (pH 8-9.5) 2.26 3.88 -4.83 1 5 0 42 328.888 7 ↓
Lo Low (pH 4.5-6) 2.26 7.52 -101.86 3 5 2 48 330.904 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-chloro-1-isobutyl-3-methyl-pyrazol-4-yl)methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine N-[(5-chloro-1-isobutyl-3-methyl…

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) 2.26 5.28 -39.53 2 5 1 47 329.896 7 ↓
Hi High (pH 8-9.5) 2.26 3.85 -5.76 1 5 0 42 328.888 7 ↓
Lo Low (pH 4.5-6) 2.26 7.55 -102.77 3 5 2 48 330.904 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-chloro-3-isopropyl-1-methyl-pyrazol-4-yl)-N-[[(2R)-4-methylmorpholin-2-yl]methyl]methanamine 1-(5-chloro-3-isopropyl-1-methyl…

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 3.74 -40.7 2 5 1 47 301.842 5 ↓
Hi High (pH 8-9.5) 1.82 2.29 -6.11 1 5 0 42 300.834 5 ↓
Lo Low (pH 4.5-6) 1.82 4.72 -40.06 2 5 1 44 301.842 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-chloro-3-isopropyl-1-methyl-pyrazol-4-yl)-N-[[(2S)-4-methylmorpholin-2-yl]methyl]methanamine 1-(5-chloro-3-isopropyl-1-methyl…

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 3.77 -39.52 2 5 1 47 301.842 5 ↓
Hi High (pH 8-9.5) 1.82 2.4 -5.14 1 5 0 42 300.834 5 ↓
Lo Low (pH 4.5-6) 1.82 6.19 -102.85 3 5 2 48 302.85 5 ↓

Parameters Provided:

ring.id = 388407
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 = 388407 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=388407&filter.purchasability=annotated

Embed Link to Results