UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13469337
13469337

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Popular Name: 2-[(3-chlorophenyl)methyl]-4-phenyl-1H-pyrimidin-6-one 2-[(3-chlorophenyl)methyl]-4-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) 4.07 9.32 -11.86 1 3 0 46 296.757 3 ↓
Hi High (pH 8-9.5) 4.53 6.92 -48.11 0 3 -1 49 295.749 3 ↓

Analogs

13469337
13469337

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Popular Name: 2-[(4-fluorophenyl)methyl]-4-phenyl-1H-pyrimidin-6-one 2-[(4-fluorophenyl)methyl]-4-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) 3.58 8.88 -12.71 1 3 0 46 280.302 3 ↓
Hi High (pH 8-9.5) 4.04 6.48 -48.31 0 3 -1 49 279.294 3 ↓

Analogs

13469337
13469337

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Popular Name: 2-[(4-bromophenyl)methyl]-4-phenyl-1H-pyrimidin-6-one 2-[(4-bromophenyl)methyl]-4-phen…

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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) 4.22 9.44 -11.9 1 3 0 46 341.208 3 ↓
Hi High (pH 8-9.5) 4.68 7.04 -48.12 0 3 -1 49 340.2 3 ↓

Analogs

13469337
13469337

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)methyl]-4-phenyl-1H-pyrimidin-6-one 2-[(4-chlorophenyl)methyl]-4-phe…

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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) 4.09 9.33 -11.9 1 3 0 46 296.757 3 ↓
Hi High (pH 8-9.5) 4.55 6.93 -48.22 0 3 -1 49 295.749 3 ↓

Analogs

44266118
44266118
53130027
53130027
53133842
53133842
13469337
13469337

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Popular Name: 2-benzyl-4-phenyl-1H-pyrimidin-6-one 2-benzyl-4-phenyl-1H-pyrimidin-6…

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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) 3.42 8.81 -11 1 3 0 46 262.312 3 ↓
Hi High (pH 8-9.5) 3.87 6.41 -50.74 0 3 -1 49 261.304 3 ↓

Parameters Provided:

ring.id = 110791
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 = 110791 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=110791&filter.purchasability=annotated

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