UCSF

ZINC64540056

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 37 Yes

Popular Name: 1-[1-[2-(4-benzylpiperazin-1-yl)acetyl]-4-piperidyl]-3-[4-(trifluoromethoxy)phenyl]urea 1-[1-[2-(4-benzylpiperazin-1-yl)…

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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) 3.48 8.72 -48.82 3 8 1 78 520.576 8 ↓
Mid Mid (pH 6-8) 3.48 6.45 -16.7 2 8 0 77 519.568 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HYES-2-E Epoxide Hydrolase 2 (cluster #2 Of 3), Eukaryotic Eukaryotes 18 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_MOUSE P34914 Epoxide Hydratase, Mouse 18 0.29 Binding ≤ 1μM
HYES_HUMAN P34913 Epoxide Hydratase, Human 1.5 0.33 Binding ≤ 1μM
HYES_MOUSE P34914 Epoxide Hydratase, Mouse 18 0.29 Binding ≤ 10μM
HYES_HUMAN P34913 Epoxide Hydratase, Human 1.5 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)

Rings

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

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