UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: hydroxymethyl(dimethyl)spiro[BLAH-BLAH,2'-oxirane]triol hydroxymethyl(dimethyl)spiro[BLA…

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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) -0.79 -5.32 -8.88 4 6 0 103 298.335 1 ↓

Analogs

36532605
36532605
27636806
27636806
27636809
27636809

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Popular Name: (acetoxymethyl-dihydroxy-dimethyl-spiro[BLAH-BLAH,2'-oxirane]yl) (acetoxymethyl-dihydroxy-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) 1.76 4.08 -13.96 2 8 0 115 424.49 7 ↓

Analogs

36532603
36532603
27636806
27636806

Draw Identity 99% 90% 80% 70%

Popular Name: (acetoxymethyl-dihydroxy-dimethyl-spiro[BLAH-BLAH,2'-oxirane]yl) (acetoxymethyl-dihydroxy-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) 1.76 3.86 -14.19 2 8 0 115 424.49 7 ↓

Analogs

36532611
36532611
36532613
36532613
36532615
36532615
5053041
5053041

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Popular Name: Store at 2-8°C Store at 2-8°C

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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) 1.54 4.63 -12.45 1 7 0 95 366.41 5 ↓

Analogs

36532613
36532613
36532615
36532615
5053041
5053041

Draw Identity 99% 90% 80% 70%

Popular Name: Store at 2-8°C Store at 2-8°C

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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) 1.54 4.8 -14.07 1 7 0 95 366.41 5 ↓

Analogs

4098261
4098261

Draw Identity 99% 90% 80% 70%

Popular Name: (acetoxymethyl-hydroxy-dimethyl-spiro[BLAH-BLAH,2'-oxirane]yl) (acetoxymethyl-hydroxy-dimethyl-…

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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) 1.54 4.37 -10.8 1 7 0 95 366.41 5 ↓

Analogs

4098261
4098261

Draw Identity 99% 90% 80% 70%

Popular Name: (acetoxymethyl-hydroxy-dimethyl-spiro[BLAH-BLAH,2'-oxirane]yl) (acetoxymethyl-hydroxy-dimethyl-…

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) 1.54 4.48 -11.48 1 7 0 95 366.41 5 ↓

Parameters Provided:

ring.id = 4212
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 = 4212 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=4212&filter.purchasability=annotated

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