UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 9-hydroxy-4-phenyl-benzofuro[3,2-e]isoindole-1,3-dione 9-hydroxy-4-phenyl-benzofuro[3,2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
WEE1-1-E Serine/threonine-protein Kinase WEE1 (cluster #1 Of 1), Eukaryotic Eukaryotes 430 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
WEE1_HUMAN P30291 Serine/threonine-protein Kinase WEE1, Human 426.579519 0.36 Binding ≤ 1μM
WEE1_HUMAN P30291 Serine/threonine-protein Kinase WEE1, Human 426.579519 0.36 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) 3.64 4.71 -10.12 2 5 0 83 329.311 1 ↓
Hi High (pH 8-9.5) 4.09 2.2 -52.07 1 5 -1 86 328.303 1 ↓
Hi High (pH 8-9.5) 3.64 5.46 -50.35 1 5 -1 86 328.303 1 ↓

Analogs

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Popular Name: 4-(2-chlorophenyl)-9-hydroxy-benzofuro[3,2-e]isoindole-1,3-dione 4-(2-chlorophenyl)-9-hydroxy-ben…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
WEE1-1-E Serine/threonine-protein Kinase WEE1 (cluster #1 Of 1), Eukaryotic Eukaryotes 33 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
WEE1_HUMAN P30291 Serine/threonine-protein Kinase WEE1, Human 33 0.40 Binding ≤ 1μM
WEE1_HUMAN P30291 Serine/threonine-protein Kinase WEE1, Human 33 0.40 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) 4.26 5.11 -11.4 2 5 0 83 363.756 1 ↓
Hi High (pH 8-9.5) 4.72 2.52 -53.13 1 5 -1 86 362.748 1 ↓
Hi High (pH 8-9.5) 4.26 5.86 -51.84 1 5 -1 86 362.748 1 ↓

Parameters Provided:

ring.id = 78814
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 = 78814 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=78814&filter.purchasability=annotated

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