UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36638593
36638593
32504460
32504460
32504462
32504462

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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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) 4.25 4.74 -19.58 1 8 0 105 479.624 8 ↓
Lo Low (pH 4.5-6) 4.25 5.3 -48.97 2 8 1 107 480.632 8 ↓

Analogs

36638591
36638591
32504460
32504460
32504462
32504462

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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) 4.25 4.71 -18.85 1 8 0 105 479.624 8 ↓
Lo Low (pH 4.5-6) 4.25 5.89 -48.39 2 8 1 107 480.632 8 ↓

Analogs

36638773
36638773
32508453
32508453
32508454
32508454

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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) 3.61 3.41 -19.1 1 8 0 105 453.586 6 ↓
Lo Low (pH 4.5-6) 3.61 4.48 -49.77 2 8 1 107 454.594 6 ↓

Analogs

36638772
36638772
32508453
32508453
32508454
32508454

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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) 3.61 3.47 -17.71 1 8 0 105 453.586 6 ↓
Lo Low (pH 4.5-6) 3.61 4.87 -49.63 2 8 1 107 454.594 6 ↓

Parameters Provided:

ring.id = 104305
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 = 104305 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=104305&filter.purchasability=annotated

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