Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_lphpphsq7tdc3d639hcbnsiop7, 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: 3-[3-[[(1R)-1-methyl-2-(4-methylpyrazol-1-yl)ethyl]amino]propyl]-1,3-benzoxazol-2-one 3-[3-[[(1R)-1-methyl-2-(4-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) 2.08 8.71 -51.19 2 6 1 70 315.397 7 ↓
Hi High (pH 8-9.5) 2.08 7.33 -16.08 1 6 0 65 314.389 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[[(1S)-1-methyl-2-(4-methylpyrazol-1-yl)ethyl]amino]propyl]-1,3-benzoxazol-2-one 3-[3-[[(1S)-1-methyl-2-(4-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) 2.08 8.94 -43.55 2 6 1 70 315.397 7 ↓
Hi High (pH 8-9.5) 2.08 7.74 -13.57 1 6 0 65 314.389 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[[(1R,2S)-1-methyl-2-(4-methylpyrazol-1-yl)propyl]amino]propyl]-1,3-benzoxazol-2-one 3-[3-[[(1R,2S)-1-methyl-2-(4-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) 2.44 9.22 -54.33 2 6 1 70 329.424 7 ↓
Hi High (pH 8-9.5) 2.44 8.24 -13 1 6 0 65 328.416 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[[(1R,2R)-1-methyl-2-(4-methylpyrazol-1-yl)propyl]amino]propyl]-1,3-benzoxazol-2-one 3-[3-[[(1R,2R)-1-methyl-2-(4-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) 2.44 8.7 -55.44 2 6 1 70 329.424 7 ↓
Hi High (pH 8-9.5) 2.44 7.6 -15.73 1 6 0 65 328.416 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[[(1S,2S)-1-methyl-2-(4-methylpyrazol-1-yl)propyl]amino]propyl]-1,3-benzoxazol-2-one 3-[3-[[(1S,2S)-1-methyl-2-(4-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) 2.44 8.73 -53.98 2 6 1 70 329.424 7 ↓
Hi High (pH 8-9.5) 2.44 7.7 -13.3 1 6 0 65 328.416 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[[(1S,2R)-1-methyl-2-(4-methylpyrazol-1-yl)propyl]amino]propyl]-1,3-benzoxazol-2-one 3-[3-[[(1S,2R)-1-methyl-2-(4-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) 2.44 9.23 -56.49 2 6 1 70 329.424 7 ↓
Hi High (pH 8-9.5) 2.44 8.03 -15.99 1 6 0 65 328.416 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[[(1S,2R)-1-methyl-2-pyrazol-1-yl-propyl]amino]propyl]-1,3-benzoxazol-2-one 3-[3-[[(1S,2R)-1-methyl-2-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) 2.07 8.55 -56.71 2 6 1 70 315.397 7 ↓
Hi High (pH 8-9.5) 2.07 7.36 -16.15 1 6 0 65 314.389 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[[(1R,2R)-1-methyl-2-pyrazol-1-yl-propyl]amino]propyl]-1,3-benzoxazol-2-one 3-[3-[[(1R,2R)-1-methyl-2-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) 2.07 8.02 -55.68 2 6 1 70 315.397 7 ↓
Hi High (pH 8-9.5) 2.07 6.92 -15.94 1 6 0 65 314.389 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[[(1S,2S)-1-methyl-2-pyrazol-1-yl-propyl]amino]propyl]-1,3-benzoxazol-2-one 3-[3-[[(1S,2S)-1-methyl-2-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) 2.07 8.06 -54.07 2 6 1 70 315.397 7 ↓
Hi High (pH 8-9.5) 2.07 7.02 -13.47 1 6 0 65 314.389 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[[(1R,2S)-1-methyl-2-pyrazol-1-yl-propyl]amino]propyl]-1,3-benzoxazol-2-one 3-[3-[[(1R,2S)-1-methyl-2-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) 2.07 8.53 -54.51 2 6 1 70 315.397 7 ↓
Hi High (pH 8-9.5) 2.07 7.56 -13.14 1 6 0 65 314.389 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[2-(4-methylpyrazol-1-yl)ethylamino]propyl]-1,3-benzoxazol-2-one 3-[3-[2-(4-methylpyrazol-1-yl)et…

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) 1.40 7.97 -55.07 2 6 1 70 301.37 7 ↓
Hi High (pH 8-9.5) 1.40 6.63 -13.99 1 6 0 65 300.362 7 ↓

Parameters Provided:

ring.id = 385837
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 = 385837 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=385837&filter.purchasability=annotated

Embed Link to Results