Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_crrrk9csg92ke5babgi9a567t1, 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: (6R)-N-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyr (6R)-N-[[1-[(2-chlorophenyl)meth…

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) 1.65 9.52 -58.74 2 6 1 65 343.842 5 ↓
Hi High (pH 8-9.5) 1.65 8.36 -12.65 1 6 0 61 342.834 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyr (6S)-N-[[1-[(2-chlorophenyl)meth…

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) 1.65 9.52 -59.77 2 6 1 65 343.842 5 ↓
Hi High (pH 8-9.5) 1.65 8.34 -14.08 1 6 0 61 342.834 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-[(1-benzyl-3,5-dimethyl-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin (6R)-N-[(1-benzyl-3,5-dimethyl-p…

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) 1.46 9.96 -58.29 2 6 1 65 337.451 5 ↓
Hi High (pH 8-9.5) 1.46 8.8 -12.37 1 6 0 61 336.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-[(1-benzyl-3,5-dimethyl-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin (6S)-N-[(1-benzyl-3,5-dimethyl-p…

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) 1.46 9.96 -57.37 2 6 1 65 337.451 5 ↓
Hi High (pH 8-9.5) 1.46 8.78 -12.14 1 6 0 61 336.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-[(1-benzylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6R)-N-[(1-benzylpyrazol-4-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) 1.02 9.05 -58.62 2 6 1 65 309.397 5 ↓
Hi High (pH 8-9.5) 1.02 7.89 -11.97 1 6 0 61 308.389 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-[(1-benzylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6S)-N-[(1-benzylpyrazol-4-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) 1.02 9.05 -59.42 2 6 1 65 309.397 5 ↓
Hi High (pH 8-9.5) 1.02 7.87 -13.17 1 6 0 61 308.389 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-am (6R)-N-[(1-benzylpyrazol-4-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) 1.11 8.93 -59 2 6 1 65 323.424 5 ↓
Hi High (pH 8-9.5) 1.11 7.76 -12.41 1 6 0 61 322.416 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-am (6S)-N-[(1-benzylpyrazol-4-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) 1.11 8.93 -59.9 2 6 1 65 323.424 5 ↓
Hi High (pH 8-9.5) 1.11 7.78 -12.53 1 6 0 61 322.416 5 ↓

Parameters Provided:

ring.id = 353328
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 = 353328 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=353328&filter.purchasability=annotated

Embed Link to Results