UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4-nitrophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-e]pyrimidin-7-one 6-[(4-nitrophenyl)methyl]-3-[4-(…

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) 4.01 4.16 -26.78 0 10 0 121 432.318 6 ↓

Analogs

4266794
4266794
4266804
4266804

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2,4-difluorophenyl)-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one 3-(2,4-difluorophenyl)-6-[(4-nit…

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) 3.50 11.07 -31.55 0 9 0 111 384.302 4 ↓

Analogs

5032832
5032832
4139890
4139890

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4-chlorophenyl)methyl]-3-(2,4-difluorophenyl)triazolo[4,5-d]pyrimidin-7-one 6-[(4-chlorophenyl)methyl]-3-(2,…

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) 4.22 10.87 -24.98 0 6 0 66 373.75 3 ↓

Analogs

5057423
5057423
4266860
4266860
4077116
4077116

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-dimethoxyphenyl)-6-[(1S)-1-phenylethyl]triazolo[4,5-d]pyrimidin-7-one 3-(3,4-dimethoxyphenyl)-6-[(1S)-…

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) 3.30 9.63 -18.24 0 8 0 84 377.404 5 ↓

Analogs

5057423
5057423
4266860
4266860
4077116
4077116

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-dimethoxyphenyl)-6-[(1R)-1-phenylethyl]triazolo[4,5-d]pyrimidin-7-one 3-(3,4-dimethoxyphenyl)-6-[(1R)-…

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) 3.30 9.62 -18.48 0 8 0 84 377.404 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(7-oxo-3-phenyl-triazolo[4,5-d]pyrimidin-6-yl)methyl]benzamide 4-[(7-oxo-3-phenyl-triazolo[4,5-…

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) 1.90 6.74 -32.85 2 8 0 109 346.35 4 ↓

Parameters Provided:

ring.id = 81786
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 = 81786 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=81786&filter.purchasability=annotated

Embed Link to Results