UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: dihydroxyBLAHone dihydroxyBLAHone

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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) 2.06 4.07 -12.03 2 4 0 70 279.295 0 ↓
Hi High (pH 8-9.5) 2.06 4.84 -52.15 1 4 -1 73 278.287 0 ↓
Mid Mid (pH 6-8) 2.06 5.34 -55.36 2 4 0 74 279.295 0 ↓

Analogs

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Popular Name: hydroxy-methoxy-BLAHone hydroxy-methoxy-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) 2.60 6.59 -34.2 2 4 1 61 294.33 1 ↓
Hi High (pH 8-9.5) 2.60 6.11 -11.54 1 4 0 59 293.322 1 ↓

Analogs

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Popular Name: dimethoxyBLAHone dimethoxyBLAHone

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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) 3.14 8.74 -32.99 1 4 1 50 308.357 2 ↓
Hi High (pH 8-9.5) 3.14 8.26 -11.29 0 4 0 48 307.349 2 ↓

Parameters Provided:

ring.id = 135701
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 = 135701 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=135701&filter.purchasability=annotated

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