UCSF

ZINC66058799

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 31 Yes

Popular Name: 1-(1-adamantyl)-3-[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]urea 1-(1-adamantyl)-3-[2-[3-(4-methy…

Find On: PubMed — Wikipedia — Google

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) 4.57 8.98 -41.54 3 6 1 58 427.613 7 ↓
Hi High (pH 8-9.5) 4.57 6.61 -8.48 2 6 0 57 426.605 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 2880 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_HUMAN P34913 Epoxide Hydratase, Human 2880 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.