UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyethylsulfanyl)-5,6-dimethyl-3-(2-pyridylmethyl)thieno[2,3-d]pyrimidin-4-one 2-(2-methoxyethylsulfanyl)-5,6-d…

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) 2.74 8.03 -15.28 0 5 0 57 361.492 6 ↓
Lo Low (pH 4.5-6) 2.74 8.72 -37.26 1 5 1 58 362.5 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one 5,6-dimethyl-3-(pyridin-2-ylmeth…

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 7.66 -12.12 1 4 0 51 303.412 2 ↓
Hi High (pH 8-9.5) 2.28 6.53 -41.33 0 4 -1 54 302.404 2 ↓
Lo Low (pH 4.5-6) 2.55 7.24 -34.24 1 4 1 49 304.42 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]thieno[2,3-d]pyrimidin-4-one 3-[(4-methoxy-3,5-dimethyl-2-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) 2.44 8 -37.33 1 5 1 58 302.379 3 ↓
Mid Mid (pH 6-8) 2.44 6.98 -11.26 0 5 0 57 301.371 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-4-oxo-3-(2-pyridylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic 5-methyl-4-oxo-3-(2-pyridylmethy…

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) 1.42 7.73 -54.53 0 6 -1 88 300.319 3 ↓
Lo Low (pH 4.5-6) 1.42 8.23 -79.62 1 6 0 89 301.327 3 ↓

Parameters Provided:

ring.id = 181511
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 = 181511 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=181511&filter.purchasability=annotated

Embed Link to Results