UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36533036
36533036
36533038
36533038
36533040
36533040
39249036
39249036
36371336
36371336

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Popular Name: [(1R)-1,5-dimethylhexyl]-dimethyl-BLAH [(1R)-1,5-dimethylhexyl]-dimethy…

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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) 8.00 13.67 -2.38 0 1 0 13 386.664 5 ↓

Analogs

4280526
4280526

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Popular Name: [(1S)-1,5-dimethylhexyl]-dimethyl-BLAH [(1S)-1,5-dimethylhexyl]-dimethy…

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) 8.00 13.53 -2.29 0 1 0 13 386.664 5 ↓

Analogs

4280526
4280526

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1,5-dimethylhexyl]-dimethyl-BLAH [(1R)-1,5-dimethylhexyl]-dimethy…

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) 8.00 13.79 -2.65 0 1 0 13 386.664 5 ↓

Analogs

4280526
4280526

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1,5-dimethylhexyl]-dimethyl-BLAH [(1S)-1,5-dimethylhexyl]-dimethy…

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) 8.00 13.77 -2.66 0 1 0 13 386.664 5 ↓

Parameters Provided:

ring.id = 94444
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 = 94444 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=94444&filter.purchasability=annotated

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