UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

19908497
19908497
6382219
6382219

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,3,4-thiadiazole-2-thiol 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-o…

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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) 3.56 7.35 -43.15 0 3 -1 29 254.404 1 ↓

Analogs

19908497
19908497
6382219
6382219

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,3,4-thiadiazole-2-thiol 5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-o…

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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) 3.56 7.3 -42.23 0 3 -1 29 254.404 1 ↓

Analogs

3296791
3296791
8157323
8157323
23226577
23226577

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]ace 2-[[5-[(4aS,8aS)-3,4,4a,5,6,7,8,…

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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) 3.01 8.69 -45.75 0 5 -1 69 312.44 4 ↓

Analogs

3296791
3296791
8157323
8157323
23226577
23226577

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]ace 2-[[5-[(4aS,8aR)-3,4,4a,5,6,7,8,…

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) 3.01 8.65 -45.17 0 5 -1 69 312.44 4 ↓

Parameters Provided:

ring.id = 5224
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 = 5224 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=5224&filter.purchasability=annotated

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