UCSF

ZINC44127101

Substance Information

In ZINC since Heavy atoms Benign functionality
May 22nd, 2010 19 No

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) 3.34 7.87 -46.38 0 3 -1 49 271.214 3
Lo Low (pH 4.5-6) 3.34 5.89 -7.16 1 3 0 47 272.222 3

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 120 0.51 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 330 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 120 0.51 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 330 0.48 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 120 0.51 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 330 0.48 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% )