UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Isobromindione (INN) Isobromindione (INN)

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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) 4.33 7.72 -41.78 0 2 -1 40 300.131 1 ↓
Mid Mid (pH 6-8) 3.65 7.71 -8.63 0 2 0 34 301.139 1 ↓
Mid Mid (pH 6-8) 4.33 6.75 -19.17 1 2 0 37 301.139 1 ↓

Analogs

5334388
5334388
5387649
5387649
5401040
5401040

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Popular Name: 2-(4-dimethylaminophenyl)indane-1,3-dione 2-(4-dimethylaminophenyl)indane-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 4500 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 4500 0.37 Binding ≤ 10μM

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) 3.65 8.55 -46.26 0 3 -1 43 264.304 2 ↓

Analogs

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Popular Name: 2-(2-methoxyphenyl)indane-1,3-dione 2-(2-methoxyphenyl)indane-1,3-dione

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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) 3.55 7.52 -49.29 0 3 -1 49 251.261 2 ↓
Mid Mid (pH 6-8) 2.40 6.42 -13.55 0 3 0 43 252.269 2 ↓

Parameters Provided:

ring.id = 287
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 = 287 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=287&filter.purchasability=annotated

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