UCSF

ZINC03805769

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) 6.15 2.09 -53.47 0 3 -1 45 378.879 4

Vendor Notes

Note Type Comments Provided By
Target COX Selleck Chemicals

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 230 0.34 Binding ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 160 0.35 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 370 0.33 Binding ≤ 10μM
PTGES-1-E Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic Eukaryotes 6700 0.27 Binding ≤ 10μM
Q9BEG3-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.35 Binding ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 5500 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9BEG3_BOVIN Q9BEG3 Arachidonate 5-lipoxygenase, Bovin 180 0.35 Binding ≤ 1μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 210 0.35 Binding ≤ 1μM
PGH1_BOVIN O62664 Cyclooxygenase-1, Bovin 200 0.35 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 160 0.35 Binding ≤ 1μM
PGH2_BOVIN O62698 Cyclooxygenase-2, Bovin 210 0.35 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 160 0.35 Binding ≤ 1μM
Q9BEG3_BOVIN Q9BEG3 Arachidonate 5-lipoxygenase, Bovin 180 0.35 Binding ≤ 10μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 210 0.35 Binding ≤ 10μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 160 0.35 Binding ≤ 10μM
PGH1_BOVIN O62664 Cyclooxygenase-1, Bovin 200 0.35 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 160 0.35 Binding ≤ 10μM
PGH2_BOVIN O62698 Cyclooxygenase-2, Bovin 210 0.35 Binding ≤ 10μM
PTGES_HUMAN O14684 Prostaglandin E Synthase, Human 6000 0.27 Binding ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 5500 0.27 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
COX reactions
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% )