UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

7152903
7152903
7152904
7152904
7152905
7152905

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(5-benzo[1,3]dioxol-5-yl-1,3,4-oxadiazol-2-yl 1-(3,4,4a,5,6,7,8,8a-octahydro-1…

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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) 4.06 -3.1 -10.66 0 7 0 77 401.488 4 ↓

Analogs

7152904
7152904
7152905
7152905
7152902
7152902

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(5-benzo[1,3]dioxol-5-yl-1,3,4-oxadiazol-2-yl 1-(3,4,4a,5,6,7,8,8a-octahydro-1…

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) 4.06 -3.54 -10.75 0 7 0 77 401.488 4 ↓

Analogs

7152905
7152905
7152902
7152902
7152903
7152903

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(5-benzo[1,3]dioxol-5-yl-1,3,4-oxadiazol-2-yl 1-(3,4,4a,5,6,7,8,8a-octahydro-1…

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) 4.06 -3.53 -10.75 0 7 0 77 401.488 4 ↓

Analogs

7152902
7152902
7152903
7152903

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(5-benzo[1,3]dioxol-5-yl-1,3,4-oxadiazol-2-yl 1-(3,4,4a,5,6,7,8,8a-octahydro-1…

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) 4.06 -3.1 -10.7 0 7 0 77 401.488 4 ↓

Parameters Provided:

ring.id = 5320
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 = 5320 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=5320&filter.purchasability=annotated

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