UCSF

ZINC29572058

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 15th, 2009 37 Yes

Popular Name: 2-[3-[4-(4-acetyl-2-ethyl-5-hydroxy-phenoxy)butoxy]-2-propyl-phenoxy]benzoic 2-[3-[4-(4-acetyl-2-ethyl-5-hydr…

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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) 7.78 15.04 -68.96 1 7 -1 105 505.587 14 ↓
Mid Mid (pH 6-8) 7.78 15.89 -123.28 0 7 -2 108 504.579 14 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US5324743; US5552441 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LT4R1-1-E Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 94 0.27 Binding ≤ 10μM
LT4R2-1-E Leukotriene B4 Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 94 0.27 Binding ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 3100 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 59 0.27 Binding ≤ 1μM
LT4R2_HUMAN Q9NPC1 Leukotriene B4 Receptor 2, Human 59 0.27 Binding ≤ 1μM
LT4R1_HUMAN Q15722 Leukotriene B4 Receptor 1, Human 59 0.27 Binding ≤ 10μM
LT4R2_HUMAN Q9NPC1 Leukotriene B4 Receptor 2, Human 59 0.27 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 3100 0.21 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Leukotriene receptors

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