UCSF

ZINC03949282

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2005 30 No

CAS Number: 685139-10-0

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) 7.35 0.11 -48.73 0 3 -1 49 567.706 8

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPARD-2-E Peroxisome Proliferator-activated Receptor Delta (cluster #2 Of 2), Eukaryotic Eukaryotes 53 0.34 Binding ≤ 10μM
PPARD-1-E Peroxisome Proliferator-activated Receptor Delta (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.30 Functional ≤ 10μM
Z81135-4-O L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 4), Other Other 30 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPARD_HUMAN Q03181 Peroxisome Proliferator-activated Receptor Delta, Human 53 0.34 Binding ≤ 1μM
PPARD_HUMAN Q03181 Peroxisome Proliferator-activated Receptor Delta, Human 53 0.34 Binding ≤ 10μM
Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 30 0.35 Functional ≤ 10μM
PPARD_MOUSE P35396 Peroxisome Proliferator-activated Receptor Delta, Mouse 300 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% )