UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: butyl(4-pyridyl)BLAHone butyl(4-pyridyl)BLAHone

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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) 1.95 10.08 -17.54 0 7 0 78 320.356 4 ↓
Lo Low (pH 4.5-6) 1.95 10.53 -48.05 1 7 1 79 321.364 4 ↓

Analogs

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Popular Name: 3-hydroxypropyl(4-pyridyl)BLAHone 3-hydroxypropyl(4-pyridyl)BLAHone

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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) 0.15 5.95 -20.43 1 8 0 98 322.328 4 ↓
Lo Low (pH 4.5-6) 0.15 6.41 -50.78 2 8 1 99 323.336 4 ↓

Analogs

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Popular Name: 2-hydroxyethyl(4-pyridyl)BLAHone 2-hydroxyethyl(4-pyridyl)BLAHone

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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) -0.12 5.78 -21.54 1 8 0 98 308.301 3 ↓
Lo Low (pH 4.5-6) -0.12 6.24 -51.78 2 8 1 99 309.309 3 ↓

Parameters Provided:

ring.id = 574802
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 = 574802 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=574802&filter.purchasability=annotated

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