UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34690226
34690226
34690227
34690227
34690228
34690228

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Popular Name: Celastrol Celastrol

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Vendors

And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HSF1-1-E Heat Shock Factor Protein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.24 Binding ≤ 10μM
PTN11-2-E Protein-tyrosine Phosphatase 2C (cluster #2 Of 3), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 80 0.30 Functional ≤ 10μM
Z80387-2-O PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #2 Of 3), Other Other 3150 0.23 Functional ≤ 10μM
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 270 0.28 Functional ≤ 10μM
Z81170-2-O LNCaP (Prostate Carcinoma) (cluster #2 Of 5), Other Other 2500 0.24 Functional ≤ 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) 5.06 12.71 -61.14 1 4 -1 77 449.611 1 ↓
Lo Low (pH 4.5-6) 5.06 10.72 -16.51 2 4 0 75 450.619 1 ↓

Analogs

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Popular Name: 1-ethyl-6-methyl-3-(2-thienyl)pyrimido[5,4-e][1,2,4]triazine-5,7-quinone 1-ethyl-6-methyl-3-(2-thienyl)py…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HSF1-2-E Heat Shock Factor Protein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5100 0.37 Binding ≤ 10μM
Z80492-1-O SK-N-SH (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 410 0.45 Functional ≤ 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) 2.04 4.44 -10.41 0 7 0 83 289.32 2 ↓

Parameters Provided:

annotation.name = HSF1_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'HSF1\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=HSF1_HUMAN&filter.purchasability=purchasable

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