UCSF

ZINC00607803

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 27 Yes

Popular Name: Deracoxib Deracoxib

Find On: PubMed — Wikipedia — Google

CAS Numbers: 169590-41-4 , [169590-41-4]

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) 2.96 3.89 -17.42 2 6 0 87 397.378 5 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Therapy antiinflammatory, antiarthritic, COX-2 inhibitor SMDC Pharmakon

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 50 0.38 Binding ≤ 10μM
Q8SPQ9-2-E Cyclooxygenase-2 (cluster #2 Of 2), Eukaryotic Eukaryotes 630 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8SPQ9_CANFA Q8SPQ9 Cyclooxygenase-2, Canine 630 0.32 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 50 0.38 Binding ≤ 1μM
Q8SPQ9_CANFA Q8SPQ9 Cyclooxygenase-2, Canine 630 0.32 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 50 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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