UCSF

ZINC00007563

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 19th, 2005 20 Yes

Popular Name: Lumiracoxib Lumiracoxib

Find On: PubMed — Wikipedia — Google

CAS Numbers: 220991-20-8 , [220991-20-8]

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) 4.48 9.31 -50.06 1 3 -1 52 292.717 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.49e-03 g/l DrugBank-approved
Indications anti-inflammatory, NSAID, analgesic KeyOrganics Bioactives
Therapy antiinflammatory, analgesic, antiarthritic SMDC Pharmakon
Indications antiinflammatory, NSAID, analgesic KeyOrganics Bioactives
Target COX Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 7 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 107 0.49 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 107 0.49 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% )

No pre-computed analogs available. Try a structural similarity search.