UCSF

ZINC34867401

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2009 27 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) 4.35 8.76 -38.24 0 6 -1 71 369.33 4
Lo Low (pH 4.5-6) 4.35 8.84 -10.18 1 6 0 72 370.338 4

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 4 0.44 Binding ≤ 10μM
PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 2 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 4.1 0.43 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 1.9 0.45 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 4.1 0.43 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 1.9 0.45 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% )