UCSF

ZINC18142105

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 2nd, 2008 29 No

Popular Name: (3S)-1-phenyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione (3S)-1-phenyl-3-[4-[3-(trifluoro…

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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) 2.83 8.92 -11.86 0 5 0 44 403.404 4 ↓
Ref Reference (pH 7) 2.83 8.74 -13.9 0 5 0 44 403.404 4 ↓
Mid Mid (pH 6-8) 2.83 11.08 -55.06 1 5 1 45 404.412 4 ↓

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 3150 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 3150 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
PPARA activates gene expression

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

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