UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-[(2S)-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one 1-[(2R)-2-[(2S)-1-thieno[3,2-d]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) 2.53 10.15 -13.41 0 5 0 49 330.457 3 ↓
Lo Low (pH 4.5-6) 2.53 10.61 -25.56 1 5 1 51 331.465 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-[(2S)-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one 1-[(2S)-2-[(2S)-1-thieno[3,2-d]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) 2.53 9.66 -17.47 0 5 0 49 330.457 3 ↓
Lo Low (pH 4.5-6) 2.53 10.12 -31.89 1 5 1 51 331.465 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-[(2R)-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one 1-[(2R)-2-[(2R)-1-thieno[3,2-d]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) 2.53 9.65 -17.45 0 5 0 49 330.457 3 ↓
Lo Low (pH 4.5-6) 2.53 10.11 -31.86 1 5 1 51 331.465 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-[(2R)-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one 1-[(2S)-2-[(2R)-1-thieno[3,2-d]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) 2.53 10.04 -14 0 5 0 49 330.457 3 ↓
Lo Low (pH 4.5-6) 2.53 10.49 -25.58 1 5 1 51 331.465 3 ↓

Parameters Provided:

ring.id = 388296
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 = 388296 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=388296&filter.purchasability=annotated

Embed Link to Results