UCSF

ZINC14977044

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 27 Yes

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) 1.91 10.72 -53.53 0 5 -1 68 369.437 9

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPARD-1-E Peroxisome Proliferator-activated Receptor Delta (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.42 Functional ≤ 10μM
PPARG-2-E Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 1670 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPARD_HUMAN Q03181 Peroxisome Proliferator-activated Receptor Delta, Human 7.5 0.42 Functional ≤ 10μM
PPARG_MOUSE P37238 Peroxisome Proliferator-activated Receptor Gamma, Mouse 1670 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Import of palmitoyl-CoA into the mitochondrial matrix
Nuclear Receptor transcription pathway
Regulation of pyruvate dehydrogenase (PDH) complex

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