UCSF

ZINC66058898

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 32 Yes

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

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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) 4.87 9.62 -40.35 3 6 1 58 441.64 8 ↓
Hi High (pH 8-9.5) 4.87 9.5 -42.77 3 6 1 58 441.64 8 ↓
Hi High (pH 8-9.5) 4.87 7.24 -9.15 2 6 0 57 440.632 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 13 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_HUMAN P34913 Epoxide Hydratase, Human 13.3 0.34 Binding ≤ 1μM
HYES_HUMAN P34913 Epoxide Hydratase, Human 13.3 0.34 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.