UCSF

ZINC13671643

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 23 No

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

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Download: MOL2 SDF SMILES Flexibase

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 ↓

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 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

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.