UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: GSK-9772 GSK-9772

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H2-2-E LXR-beta (cluster #2 Of 3), Eukaryotic Eukaryotes 3000 0.25 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.25 Binding ≤ 10μM
NR1I2-1-E Pregnane X Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 250 0.30 Binding ≤ 10μM
Z80548-3-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other Other 15 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) 7.12 8.75 -8.02 2 3 0 44 490.271 9 ↓
Hi High (pH 8-9.5) 7.12 9.99 -87.23 0 3 -2 49 488.255 9 ↓
Hi High (pH 8-9.5) 7.12 9.51 -40.68 1 3 -1 47 489.263 9 ↓

Analogs

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Popular Name: Acetyl Podocarpic Acid Anhydride Acetyl Podocarpic Acid Anhydride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H2-2-E LXR-beta (cluster #2 Of 3), Eukaryotic Eukaryotes 2 0.27 Binding ≤ 10μM
NR1H2-2-E LXR-beta (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.27 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.28 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.27 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) 8.30 21.53 -23.54 0 7 0 96 614.779 8 ↓

Analogs

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Popular Name: 2-[4-(dibenzylamino)phenyl]-1,1,1,3,3,3-hexafluoro-2-propanol 2-[4-(dibenzylamino)phenyl]-1,1,…

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And 6 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H2-2-E LXR-beta (cluster #2 Of 3), Eukaryotic Eukaryotes 175 0.31 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 315 0.29 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) 6.08 3.82 -6.67 1 2 0 23 439.399 8 ↓

Parameters Provided:

target.name = NR1H2-2-E
target.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 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 'NR1H2-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=NR1H2-2-E&target.type=B10&filter.purchasability=purchasable

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