UCSF

ZINC29548831

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 14th, 2009 17 Yes

Popular Name: 2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol 2,6-dimethyl-4-[(E)-2-phenylethe…

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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) 5.03 8.13 -6.93 1 1 0 20 224.303 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.29e-03 g/l DrugBank-experimental
PUBCHEM_PATENT_ID US4522907 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 100 0.58 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 4200 0.44 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 4200 0.44 Binding ≤ 10μM
TTHY-1-E Transthyretin (cluster #1 Of 3), Eukaryotic Eukaryotes 3080 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 100 0.58 Binding ≤ 1μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 100 0.58 Binding ≤ 10μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 4200 0.44 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 4200 0.44 Binding ≤ 10μM
TTHY_HUMAN P02766 Transthyretin, Human 3080 0.45 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Amyloids
COX reactions
Nicotinamide salvaging
Non-integrin membrane-ECM interactions
Retinoid cycle disease events
Retinoid metabolism and transport
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of 5-eicosatetraenoic acids
Synthesis of Leukotrienes (LT) and Eoxins (EX)
Synthesis of Lipoxins (LX)
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)
The canonical retinoid cycle in rods (twilight vision)

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