UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4654793
4654793
27646542
27646542
27646548
27646548
33938184
33938184
38791645
38791645

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Popular Name: Calcipotriol Calcipotriol

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Vendors

And 19 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VDR-1-E Vitamin D Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 32 0.35 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) 4.59 7.65 -4.99 3 3 0 61 412.614 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Calcitriol Calcitriol

Find On: PubMed — Wikipedia — Google

Vendors

And 20 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VDR-1-E Vitamin D Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
VDR-1-E Vitamin D Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.42 Functional ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 8 0.38 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 50 0.34 Functional ≤ 10μM
Z80156-5-O HL-60 (Promyeloblast Leukemia Cells) (cluster #5 Of 12), Other Other 3 0.40 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 52 0.34 Functional ≤ 10μM
Z80437-1-O RWLeu4 (cluster #1 Of 1), Other Other 6 0.38 Functional ≤ 10μM
Z80437-1-O RWLeu4 (cluster #1 Of 1), Other Other 6 0.38 Functional ≤ 10μM
Z80566-2-O U-937 (Histiocytic Lymphoma Cells) (cluster #2 Of 2), Other Other 10 0.37 Functional ≤ 10μM
Z80566-2-O U-937 (Histiocytic Lymphoma Cells) (cluster #2 Of 2), Other Other 17 0.36 Functional ≤ 10μM
Z81117-2-O Keratinocytes (Keratinocytes) (cluster #2 Of 2), Other Other 27 0.35 Functional ≤ 10μM
Z81298-1-O PE Cell Line (cluster #1 Of 1), Other Other 100 0.33 Functional ≤ 10μM
Z81338-2-O T-cells (cluster #2 Of 3), Other Other 0 0.00 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) 5.56 6.98 -5.55 3 3 0 61 416.646 6 ↓

Parameters Provided:

annotation.name = VDR_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 'VDR\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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

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