UCSF

ZINC43019356

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 6th, 2010 30 Yes

Popular Name: 4-[3-(2-pyridyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide 4-[3-(2-pyridyl)-1,2,4-oxadiazol…

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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) 3.55 7.44 -17.9 1 7 0 84 417.391 4 ↓
Lo Low (pH 4.5-6) 3.55 7.99 -43.73 2 7 1 85 418.399 4 ↓

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 17 0.36 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 8000 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_HUMAN P34913 Epoxide Hydratase, Human 7 0.38 Binding ≤ 1μM
HYES_RAT P80299 Epoxide Hydrolase 2, Rat 17 0.36 Binding ≤ 1μM
HYES_HUMAN P34913 Epoxide Hydratase, Human 7 0.38 Binding ≤ 10μM
HYES_RAT P80299 Epoxide Hydrolase 2, Rat 17 0.36 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 8000 0.24 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Voltage gated Potassium channels

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

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