UCSF

ZINC00002139

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2005 21 Yes

Popular Name: 2-(4-benzylphenoxy)-N,N-diethylethanamine 2-(4-benzylphenoxy)-N,N-diethyle…

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CAS Numbers: 92981-78-7 , 98774-23-3 , [98774-23-3]

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) 4.74 11.98 -33.59 1 2 1 14 284.423 8 ↓
Hi High (pH 8-9.5) 4.74 9.48 -4.83 0 2 0 12 283.415 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LKHA4-2-E Leukotriene A4 Hydrolase (cluster #2 Of 2), Eukaryotic Eukaryotes 400 0.43 Binding ≤ 10μM
LKHA4-1-E Leukotriene A4 Hydrolase (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LKHA4_HUMAN P09960 Leukotriene A4 Hydrolase, Human 400 0.43 Binding ≤ 1μM
LKHA4_HUMAN P09960 Leukotriene A4 Hydrolase, Human 400 0.43 Binding ≤ 10μM
LKHA4_HUMAN P09960 Leukotriene A4 Hydrolase, Human 160 0.45 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of Leukotrienes (LT) and Eoxins (EX)

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