UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20894182
20894182
20894184
20894184
39951167
39951167

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Popular Name: diethylspiro[BLAH-BLAH,2'-adamantane]one diethylspiro[BLAH-BLAH,2'-adaman…

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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) 3.85 7.54 -2.7 0 3 0 24 328.5 2 ↓

Analogs

20894184
20894184
39951167
39951167
20894179
20894179

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Popular Name: dipropylspiro[BLAH-BLAH,2'-adamantane]one dipropylspiro[BLAH-BLAH,2'-adama…

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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) 4.97 9.06 -2.54 0 3 0 24 356.554 4 ↓

Analogs

39951167
39951167
20894182
20894182
20894179
20894179

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-propyl-spiro[BLAH-BLAH,2'-adamantane]one methyl-propyl-spiro[BLAH-BLAH,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) 4.08 7.73 -2.89 0 3 0 24 328.5 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butyl-methyl-spiro[BLAH-BLAH,2'-adamantane]one butyl-methyl-spiro[BLAH-BLAH,2'-…

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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) 4.58 8.51 -2.93 0 3 0 24 342.527 3 ↓

Parameters Provided:

ring.id = 78867
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 = 78867 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=78867&filter.purchasability=annotated

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