UCSF

ZINC40940265

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 33 Yes

Popular Name: (2S)-3-[4-[2-[2-(3,5-dimethylphenyl)-5-methyl-oxazol-4-yl]ethoxy]benzothiophen-7-yl]-2-methoxy-propa (2S)-3-[4-[2-[2-(3,5-dimethylphe…

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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) 5.56 12.36 -54.08 0 6 -1 85 464.563 9 ↓

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 8 0.34 Binding ≤ 10μM
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 43 0.31 Functional ≤ 10μM
PPARG-2-E Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 11 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 8 0.34 Binding ≤ 1μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 8 0.34 Binding ≤ 10μM
PPARA_HUMAN Q07869 Peroxisome Proliferator-activated Receptor Alpha, Human 43 0.31 Functional ≤ 10μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 11 0.34 Functional ≤ 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
Nuclear Receptor transcription pathway
PPARA activates gene expression
Regulation of lipid metabolism by Peroxisome proliferator-activated receptor alp
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

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