UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(6-chloro-9-methyl-8-oxo-2-phenyl-purin-7-yl)-N-ethyl-N-phenyl-acetamide 2-(6-chloro-9-methyl-8-oxo-2-phe…

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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) 3.94 12.98 -14.56 0 7 0 73 421.888 5 ↓

Analogs

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Popular Name: N-ethyl-2-(6-methoxy-9-methyl-8-oxo-2-phenyl-purin-7-yl)-N-phenyl-acetamide N-ethyl-2-(6-methoxy-9-methyl-8-…

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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) 3.32 11.36 -16.72 0 8 0 82 417.469 6 ↓

Analogs

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Popular Name: 2-[6-(dimethylamino)-9-methyl-8-oxo-2-phenyl-purin-7-yl]-N-ethyl-N-phenyl-acetamide 2-[6-(dimethylamino)-9-methyl-8-…

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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) 3.37 13.86 -16.46 0 8 0 76 430.512 6 ↓

Analogs

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Popular Name: N-(2-hydroxyethyl)-2-(9-methyl-8-oxo-2-phenyl-purin-7-yl)-N-phenyl-acetamide N-(2-hydroxyethyl)-2-(9-methyl-8…

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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) 2.13 9.43 -20.59 1 8 0 93 403.442 6 ↓

Analogs

40403649
40403649
40405819
40405819
602486
602486

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Popular Name: N-ethyl-N-(4-hydroxyphenyl)-2-(9-methyl-8-oxo-2-phenyl-purin-7-yl)acetamide N-ethyl-N-(4-hydroxyphenyl)-2-(9…

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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) 2.66 9.89 -19.64 1 8 0 93 403.442 5 ↓

Analogs

40403649
40403649
40405819
40405819
40918767
40918767
602486
602486

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Popular Name: 2-(9-methyl-8-oxo-2-phenyl-purin-7-yl)-N-phenyl-acetamide 2-(9-methyl-8-oxo-2-phenyl-purin…

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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) 2.52 10.24 -19 1 7 0 82 359.389 4 ↓

Analogs

602486
602486

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Popular Name: 2-(N-[2-(9-methyl-8-oxo-2-phenyl-purin-7-yl)acetyl]anilino)ethyl 2-(N-[2-(9-methyl-8-oxo-2-phenyl…

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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) 2.84 14.25 -17.87 0 9 0 99 445.479 8 ↓

Parameters Provided:

ring.id = 13921
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 = 13921 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=13921&filter.purchasability=annotated

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