UCSF

ZINC66058800

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 33 Yes

Popular Name: 1-[2-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-3-(1-adamantyl)urea 1-[2-[3-(4-acetylpiperazin-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) 3.93 10.29 -57.44 3 7 1 75 455.623 7 ↓
Mid Mid (pH 6-8) 3.93 8 -15.02 2 7 0 74 454.615 7 ↓

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 994 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_HUMAN P34913 Epoxide Hydratase, Human 994 0.25 Binding ≤ 1μM
HYES_HUMAN P34913 Epoxide Hydratase, Human 994 0.25 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.