UCSF

ZINC36330564

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 30 Yes

Popular Name: (2S)-2-[4-(1-adamantylcarbamoylamino)butanoylamino]-3-(1H-imidazol-5-yl)propanoic (2S)-2-[4-(1-adamantylcarbamoyla…

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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) 0.13 7.01 -70.68 5 9 0 140 417.51 9 ↓
Mid Mid (pH 6-8) 0.13 6.44 -65.93 4 9 -1 139 416.502 9 ↓

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 50 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_MOUSE P34914 Epoxide Hydratase, Mouse 50 0.34 Binding ≤ 1μM
HYES_MOUSE P34914 Epoxide Hydratase, Mouse 50 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.