UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4271752
4271752
4266793
4266793
5032828
5032828

Draw Identity 99% 90% 80% 70%

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

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) 2.31 8.57 -28.38 0 7 0 79 340.293 3 ↓
Lo Low (pH 4.5-6) 2.31 9.04 -56.71 1 7 1 80 341.301 3 ↓

Analogs

5057367
5057367
5057376
5057376
5057403
5057403

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-chloro-4-methyl-phenyl)-6-(3-pyridylmethyl)triazolo[4,5-d]pyrimidin-7-one 3-(3-chloro-4-methyl-phenyl)-6-(…

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) 3.11 9.3 -19.92 0 7 0 79 352.785 3 ↓
Lo Low (pH 4.5-6) 3.11 9.77 -58.02 1 7 1 80 353.793 3 ↓

Analogs

5057423
5057423
4266860
4266860
4077116
4077116

Draw Identity 99% 90% 80% 70%

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

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) 1.70 7.39 -23.76 0 9 0 97 364.365 5 ↓
Lo Low (pH 4.5-6) 1.70 7.86 -63.07 1 9 1 98 365.373 5 ↓

Parameters Provided:

ring.id = 100015
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 = 100015 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=100015&filter.purchasability=annotated

Embed Link to Results