UCSF

ZINC66166840

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 21 Yes

Popular Name: N-[(1S,2R)-2-phenylcyclopropyl]-2,1,3-benzoxadiazole-5-carboxamide N-[(1S,2R)-2-phenylcyclopropyl]-…

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) 2.77 6.31 -14.55 1 5 0 68 279.299 3 ↓

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 240 0.44 Binding ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.33 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_HUMAN P34913 Epoxide Hydratase, Human 61.6595002 0.48 Binding ≤ 1μM
HYES_RAT P80299 Epoxide Hydrolase 2, Rat 239.883292 0.44 Binding ≤ 1μM
HYES_HUMAN P34913 Epoxide Hydratase, Human 61.6595002 0.48 Binding ≤ 10μM
HYES_RAT P80299 Epoxide Hydrolase 2, Rat 239.883292 0.44 Binding ≤ 10μM
CP2CJ_HUMAN P33261 Cytochrome P450 2C19, Human 10000 0.33 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Xenobiotics

Rings

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

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