UCSF

ZINC02997374

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 5th, 2004 27 No

Popular Name: 5-(3-(2-(p-tolyloxy)ethoxy)benzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione 5-(3-(2-(p-tolyloxy)ethoxy)benzy…

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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) 2.91 2.78 -47.77 1 7 -1 104 365.365 6 ↓
Mid Mid (pH 6-8) 2.46 5.21 -12.81 2 7 0 101 366.373 6 ↓
Mid Mid (pH 6-8) 2.91 2.63 -48.04 1 7 -1 104 365.365 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPARG_MOUSE P37238 Peroxisome Proliferator-activated Receptor Gamma, Mouse 800 0.32 Binding ≤ 1μM
PPARG_MOUSE P37238 Peroxisome Proliferator-activated Receptor Gamma, Mouse 800 0.32 Binding ≤ 10μM

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

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