UCSF

ZINC03873889

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) 5.28 9.67 -7.89 1 3 0 42 335.447 8

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.29 Binding ≤ 10μM
CLTR2-1-E Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.34 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 5300 0.30 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 5300 0.30 Binding ≤ 10μM
CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 510 0.35 Functional ≤ 10μM
CLTR2-1-E Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 510 0.35 Functional ≤ 10μM
LOX5-6-E Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic Eukaryotes 3000 0.31 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.29 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 700 0.34 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3000 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 150 0.38 Binding ≤ 1μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 300 0.37 Binding ≤ 1μM
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 700 0.34 Binding ≤ 1μM
CLTR2_HUMAN Q9NS75 Cysteinyl Leukotriene Receptor 2, Human 700 0.34 Binding ≤ 1μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 150 0.38 Binding ≤ 10μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 300 0.37 Binding ≤ 10μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 5300 0.30 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 5300 0.30 Binding ≤ 10μM
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 1500 0.33 Binding ≤ 10μM
CLTR2_HUMAN Q9NS75 Cysteinyl Leukotriene Receptor 2, Human 700 0.34 Binding ≤ 10μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 3000 0.31 Functional ≤ 10μM
Z50512 Z50512 Cavia Porcellus 700 0.34 Functional ≤ 10μM
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 510 0.35 Functional ≤ 10μM
CLTR2_HUMAN Q9NS75 Cysteinyl Leukotriene Receptor 2, Human 510 0.35 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.28 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 3000 0.31 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
COX reactions
G alpha (q) signalling events
Leukotriene receptors
Nicotinamide salvaging
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)

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