UCSF

ZINC13671633

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 29 No

Popular Name: 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE 1-BENZYL-3-(4-METHOXYPHENYLAMINO…

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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) 5.08 11 -8.29 1 5 0 60 384.435 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.38e-03 g/l DrugBank-experimental

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 80 0.34 Binding ≤ 10μM
NR1H3-1-E LXR-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H3_HUMAN Q13133 LXR-alpha, Human 50 0.35 Binding ≤ 1μM
NR1H2_HUMAN P55055 LXR-beta, Human 40 0.36 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 50 0.35 Binding ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 40 0.36 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.