UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

7450706
7450706
5075375
5075375
5075381
5075381
5075382
5075382

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromo-thiochromen-4-one 3-(3,4,4a,5,6,7,8,8a-octahydro-2…

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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) 5.45 -2.03 -7.97 0 2 0 20 378.335 1 ↓

Analogs

5075375
5075375
5075381
5075381
5075382
5075382

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromo-thiochromen-4-one 3-(3,4,4a,5,6,7,8,8a-octahydro-2…

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) 5.45 -2.22 -7.05 0 2 0 20 378.335 1 ↓

Parameters Provided:

ring.id = 5460
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 = 5460 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=5460&filter.purchasability=annotated

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