UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12402648
12402648
13828387
13828387
13828389
13828389
20595052
20595052
20595054
20595054

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Popular Name: methyl methyl

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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) 4.51 9.87 -11.2 1 6 0 76 440.462 7 ↓
Hi High (pH 8-9.5) 4.58 7.97 -47.37 0 6 -1 82 439.454 7 ↓

Analogs

13828387
13828387
13828389
13828389
20595052
20595052
20595054
20595054
12402647
12402647

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Popular Name: methyl methyl

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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) 4.51 9.8 -11.18 1 6 0 76 440.462 7 ↓
Hi High (pH 8-9.5) 4.58 7.89 -47.38 0 6 -1 82 439.454 7 ↓

Analogs

12402650
12402650
12411066
12411066
12411068
12411068
12419968
12419968
12419971
12419971

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Popular Name: methyl methyl

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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) 4.09 3.3 -11.31 1 6 0 76 453.244 6 ↓

Analogs

12411066
12411066
12411068
12411068
12419968
12419968
12419971
12419971
12402649
12402649

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Popular Name: methyl methyl

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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) 4.09 3.29 -11.31 1 6 0 76 453.244 6 ↓

Analogs

12402652
12402652
12411070
12411070
12411071
12411071
2875723
2875723

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Popular Name: methyl methyl

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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) 3.36 7.97 -14.58 1 7 0 85 414.38 7 ↓
Hi High (pH 8-9.5) 2.88 5.67 -51.15 0 7 -1 91 413.372 7 ↓

Analogs

12411070
12411070
12411071
12411071
12402651
12402651
2875723
2875723

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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) 3.36 7.92 -14.48 1 7 0 85 414.38 7 ↓
Hi High (pH 8-9.5) 2.88 5.6 -51.25 0 7 -1 91 413.372 7 ↓

Parameters Provided:

ring.id = 101348
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 = 101348 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=101348&filter.purchasability=annotated

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