UCSF

ZINC01882025

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2004 21 Yes

Popular Name: 2,4,6-trichlorophenyl 2-phenyl-1-ethylenesulfonate 2,4,6-trichlorophenyl 2-phenyl-1…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1322270-45-0 , 325857-42-9 , N/A

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) 5.27 -2.54 -8.35 0 3 0 43 363.649 4 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 1.410000000000000e+002 - 1.420000000000000e+002 KeyOrganics
melting_point 141 - 142 KeyOrganics
MP 141-142° Matrix Scientific
Purity >95% Matrix Scientific
Warnings IRRITANT Matrix Scientific

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 1439 0.39 Binding ≤ 10μM
Z80418-7-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #7 Of 9), Other Other 1830 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 1439 0.39 Binding ≤ 10μM
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 1830 0.38 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
PPARA activates gene expression
Transcriptional regulation of white adipocyte differentiation

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

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