UCSF

ZINC36330653

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 28 Yes

Popular Name: 4-[4-[(1-adamantylcarbamoylamino)methyl]-1-piperidyl]-4-oxo-butanoic 4-[4-[(1-adamantylcarbamoylamino…

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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) 2.58 7.95 -53.15 2 7 -1 102 390.504 6 ↓
Lo Low (pH 4.5-6) 2.58 5.98 -15.5 3 7 0 99 391.512 6 ↓

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 170 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_HUMAN P34913 Epoxide Hydratase, Human 170 0.34 Binding ≤ 1μM
HYES_HUMAN P34913 Epoxide Hydratase, Human 170 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.