UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-cyclopropyl-N-[(1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)methyl]propan-2-amine (2S)-1-cyclopropyl-N-[(1,3-dimet…

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) 2.03 7.82 -49.6 2 4 1 47 259.377 5 ↓
Hi High (pH 8-9.5) 2.03 6.7 -7.76 1 4 0 43 258.369 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)methyl]propan-2-amine (2R)-1-cyclopropyl-N-[(1,3-dimet…

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) 2.03 7.88 -50.47 2 4 1 47 259.377 5 ↓
Hi High (pH 8-9.5) 2.03 6.66 -7.69 1 4 0 43 258.369 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-cyclopropyl-N-[(1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)methyl]butan-2-amine (2S)-1-cyclopropyl-N-[(1,3-dimet…

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) 2.56 8.42 -50.2 2 4 1 47 273.404 6 ↓
Hi High (pH 8-9.5) 2.56 7.22 -7.46 1 4 0 43 272.396 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)methyl]butan-2-amine (2R)-1-cyclopropyl-N-[(1,3-dimet…

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) 2.56 8.48 -51.18 2 4 1 47 273.404 6 ↓
Hi High (pH 8-9.5) 2.56 7.45 -7.71 1 4 0 43 272.396 6 ↓

Parameters Provided:

ring.id = 522084
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 = 522084 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=522084&filter.purchasability=annotated

Embed Link to Results