UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-ethyl-3-[(4-methoxyphenyl)amino]-4-phenyl-pyrrole-2,5-dione 1-ethyl-3-[(4-methoxyphenyl)amin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H2-1-E LXR-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 200 0.39 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H3_HUMAN Q13133 LXR-alpha, Human 300 0.38 Binding ≤ 1μM
NR1H2_HUMAN P55055 LXR-beta, Human 200 0.39 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 300 0.38 Binding ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 200 0.39 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) 3.86 7.97 -8 1 5 0 60 322.364 5 ↓

Analogs

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Popular Name: 3-[(4-methoxyphenyl)amino]-1-methyl-4-phenyl-pyrrole-2,5-dione 3-[(4-methoxyphenyl)amino]-1-met…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H2-1-E LXR-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 840 0.37 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 840 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H3_HUMAN Q13133 LXR-alpha, Human 575 0.38 Binding ≤ 1μM
NR1H2_HUMAN P55055 LXR-beta, Human 300 0.40 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 575 0.38 Binding ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 300 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) 3.49 6.98 -8.21 1 5 0 60 308.337 4 ↓

Analogs

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Popular Name: 3-anilino-1-ethyl-4-phenyl-pyrrole-2,5-dione 3-anilino-1-ethyl-4-phenyl-pyrro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H2-1-E LXR-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 560 0.40 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 890 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H3_HUMAN Q13133 LXR-alpha, Human 890 0.39 Binding ≤ 1μM
NR1H2_HUMAN P55055 LXR-beta, Human 560 0.40 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 1790 0.37 Binding ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 1790 0.37 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) 3.81 8.68 -7.36 1 4 0 51 292.338 4 ↓

Analogs

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Popular Name: 3-[(4-chlorophenyl)amino]-1-ethyl-4-phenyl-pyrrole-2,5-dione 3-[(4-chlorophenyl)amino]-1-ethy…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H2-1-E LXR-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 575 0.38 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 725 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H3_HUMAN Q13133 LXR-alpha, Human 725 0.37 Binding ≤ 1μM
NR1H2_HUMAN P55055 LXR-beta, Human 575 0.38 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 4550 0.33 Binding ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 4550 0.33 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) 4.48 9.2 -6.85 1 4 0 51 326.783 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-anilino-1-methyl-4-phenyl-pyrrole-2,5-dione 3-anilino-1-methyl-4-phenyl-pyrr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H2-1-E LXR-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 850 0.40 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 4650 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H2_HUMAN P55055 LXR-beta, Human 850 0.40 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 1590 0.39 Binding ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 4650 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) 3.43 7.69 -7.26 1 4 0 51 278.311 3 ↓

Parameters Provided:

ring.id = 150508
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 = 150508 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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