UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-(3-morpholinopropyl)-3-phenyl-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-5-(3-morpholinopropyl)-3-ph…

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) 3.06 7.23 -10.96 1 6 0 61 408.527 6 ↓
Mid Mid (pH 6-8) 3.06 9.49 -45.74 2 6 1 63 409.535 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-(3-morpholinopropyl)-3-phenyl-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-5-(3-morpholinopropyl)-3-ph…

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) 3.06 7.12 -11.68 1 6 0 61 408.527 6 ↓
Mid Mid (pH 6-8) 3.06 9.39 -43.85 2 6 1 63 409.535 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-(4-chlorophenyl)-5-(3-morpholinopropyl)-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-3-(4-chlorophenyl)-5-(3-mor…

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) 3.73 7.38 -10.46 1 6 0 61 442.972 6 ↓
Mid Mid (pH 6-8) 3.73 9.64 -43.08 2 6 1 63 443.98 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-(4-chlorophenyl)-5-(3-morpholinopropyl)-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-3-(4-chlorophenyl)-5-(3-mor…

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) 3.73 8.06 -11.14 1 6 0 61 442.972 6 ↓
Mid Mid (pH 6-8) 3.73 10.32 -48.19 2 6 1 63 443.98 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-(4-methoxyphenyl)-5-(3-morpholinopropyl)-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-3-(4-methoxyphenyl)-5-(3-mo…

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 6.54 -11.25 1 7 0 71 438.553 7 ↓
Mid Mid (pH 6-8) 3.11 8.8 -46.28 2 7 1 72 439.561 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-(4-methoxyphenyl)-5-(3-morpholinopropyl)-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-3-(4-methoxyphenyl)-5-(3-mo…

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 6.42 -12.18 1 7 0 71 438.553 7 ↓
Mid Mid (pH 6-8) 3.11 8.69 -44.43 2 7 1 72 439.561 7 ↓

Parameters Provided:

ring.id = 20748
filter.purchasability = annotated
page.format = targets
page.num = 1
VisitorId = 41dea293-8189-4d2c-92c0-a2292c7004dc

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 = 20748 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20748&filter.purchasability=annotated

Embed Link to Results