UCSF

ZINC38139028

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 3rd, 2010 36 Yes

Popular Name: 2-[2,3-dimethyl-4-[2-prop-2-ynoxy-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-phenoxy]acet 2-[2,3-dimethyl-4-[2-prop-2-ynox…

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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) 6.65 15.66 -52.26 0 5 -1 68 515.529 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 6100 0.20 Binding ≤ 10μM
PPARD-2-E Peroxisome Proliferator-activated Receptor Delta (cluster #2 Of 2), Eukaryotic Eukaryotes 54 0.28 Binding ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPARA_HUMAN Q07869 Peroxisome Proliferator-activated Receptor Alpha, Human 210 0.26 Binding ≤ 1μM
PPARD_HUMAN Q03181 Peroxisome Proliferator-activated Receptor Delta, Human 4 0.33 Binding ≤ 1μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 300 0.25 Binding ≤ 1μM
PPARA_HUMAN Q07869 Peroxisome Proliferator-activated Receptor Alpha, Human 210 0.26 Binding ≤ 10μM
PPARD_HUMAN Q03181 Peroxisome Proliferator-activated Receptor Delta, Human 4 0.33 Binding ≤ 10μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 300 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of gene expression by SREBF (SREBP)
BMAL1:CLOCK,NPAS2 activates circadian gene expression
Circadian Clock
Import of palmitoyl-CoA into the mitochondrial matrix
Nuclear Receptor transcription pathway
PPARA activates gene expression
Regulation of lipid metabolism by Peroxisome proliferator-activated receptor alp
Regulation of pyruvate dehydrogenase (PDH) complex
REV-ERBA represses gene expression
RORA activates circadian gene expression
Transcriptional activation of mitochondrial biogenesis
Transcriptional regulation of white adipocyte differentiation
YAP1- and WWTR1 (TAZ)-stimulated gene expression

Rings

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

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