UCSF

ZINC18322617

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2008 26 No

Popular Name: (3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-phenyl-pyrrolidine-2,5-dione (3R)-3-[4-(4-fluorophenyl)pipera…

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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) 2.12 7.79 -13.76 0 5 0 44 353.397 3 ↓
Ref Reference (pH 7) 2.12 7.74 -13.47 0 5 0 44 353.397 3 ↓
Mid Mid (pH 6-8) 2.12 10.14 -56.95 1 5 1 45 354.405 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MAOX-1-E NADP-dependent Malic Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MAOX_HUMAN P48163 NADP-dependent Malic Enzyme, Human 10000 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
PPARA activates gene expression

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