UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3978012
3978012
3978013
3978013
3978014
3978014
3978043
3978043
3978044
3978044

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Popular Name: Dexamethasone Dexamethasone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1000 0.30 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 22 0.38 Binding ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.41 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.30 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.42 Functional ≤ 10μM
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 5 0.42 Functional ≤ 10μM
Z50597-11-O Rattus Norvegicus (cluster #11 Of 12), Other Other 20 0.38 Functional ≤ 10μM
Z80178-2-O J774.A1 (Macrophage Cells) (cluster #2 Of 3), Other Other 48 0.37 Functional ≤ 10μM
Z80301-2-O N9 (cluster #2 Of 2), Other Other 74 0.36 Functional ≤ 10μM
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 860 0.30 Functional ≤ 10μM
Z80548-4-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #4 Of 5), Other Other 7 0.41 Functional ≤ 10μM
Z80954-3-O HFF (Foreskin Fibroblasts) (cluster #3 Of 4), Other Other 2 0.43 Functional ≤ 10μM
Z81247-4-O HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other Other 17 0.39 Functional ≤ 10μM
Z81338-2-O T-cells (cluster #2 Of 3), Other Other 5 0.42 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) 2.06 3.98 -16.38 3 5 0 95 392.467 2 ↓

Analogs

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Popular Name: 4-[(5S,9R)-3-(3,5-Dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-9-yl]benzonitrile semi (+)-DTTA salt 4-[(5S,9R)-3-(3,5-Dichlorophenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITAL-1-E Leukocyte Adhesion Glycoprotein LFA-1 Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
ITB2-1-E Integrin Beta-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 8 0.40 Functional ≤ 10μM
Z81338-2-O T-cells (cluster #2 Of 3), Other Other 8 0.40 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) 3.93 9.58 -70.31 2 6 1 81 416.288 2 ↓
Hi High (pH 8-9.5) 3.93 8.14 -10.84 1 6 0 76 415.28 2 ↓

Analogs

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Popular Name: Calcitriol Calcitriol

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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
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:

target.name = Z81338-2-O
target.type = F10
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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z81338-2-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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