UCSF

ZINC03623447

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 9th, 2004 23 Yes

Popular Name: Firocoxib Firocoxib

Find On: PubMed — Wikipedia — Google

CAS Number: 189954-96-9

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) 2.72 -1.29 -17.26 0 5 0 69 336.409 5 ↓

Vendor Notes

Note Type Comments Provided By
Therapy analgesic, antiinflammatory, antipyretic, COX-II inhibitor SMDC Pharmakon

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-7-E Cyclooxygenase-2 (cluster #7 Of 8), Eukaryotic Eukaryotes 140 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 140 0.42 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 140 0.42 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% )