UCSF

ZINC72114615

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2012 24 Yes

Popular Name: 1-(1-adamantylmethyl)-3-(2,3,4-trifluorophenyl)urea 1-(1-adamantylmethyl)-3-(2,3,4-t…

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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) 4.73 8.33 -5.76 2 3 0 41 338.373 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HYES-1-E Epoxide Hydrolase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_HUMAN P34913 Epoxide Hydratase, Human 0.4 0.55 Binding ≤ 1μM
HYES_HUMAN P34913 Epoxide Hydratase, Human 0.4 0.55 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.