UCSF

ZINC13761825

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 28 Yes

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) 3.05 4.08 -15.03 2 6 0 87 415.368 5

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 6 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 1.41 0.44 Binding ≤ 1μM
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 5.85 0.41 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 350 0.32 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 1.41 0.44 Binding ≤ 10μM
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 5.85 0.41 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 350 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
COX reactions
Nicotinamide salvaging
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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