UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1851415
1851415

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Popular Name: Ibuprofen piconol Ibuprofen piconol

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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) 3.86 11.28 -8.36 0 3 0 39 297.398 7 ↓
Lo Low (pH 4.5-6) 3.86 3.04 -34.47 1 3 1 40 298.406 7 ↓

Analogs

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Popular Name: 2-pyridylmethyl 2-pyridylmethyl

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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) 1.46 5.97 -10.01 2 4 0 65 242.278 5 ↓

Analogs

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Popular Name: 2-pyridylmethyl 2-pyridylmethyl

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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) 3.38 9 -8.76 0 3 0 39 255.317 5 ↓

Analogs

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Popular Name: (6-methoxy-2-pyridyl)methyl (6-methoxy-2-pyridyl)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) 2.24 4.56 -10 2 5 0 74 272.304 6 ↓

Analogs

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Popular Name: (6-methoxy-2-pyridyl)methyl (6-methoxy-2-pyridyl)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) 1.88 4.46 -10.24 2 5 0 74 272.304 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6-methoxy-2-pyridyl)methyl (6-methoxy-2-pyridyl)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) 1.85 4.45 -10.35 2 5 0 74 272.304 6 ↓

Parameters Provided:

ring.id = 272
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 = 272 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=272&filter.purchasability=annotated

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