UCSF

ZINC00001427

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 19 Yes

Popular Name: Fenbufen Fenbufen

Find On: PubMed — Wikipedia — Google

CAS Numbers: 036330-85-5 , 36330-85-5 , 52333-42-3 , [36330-85-5]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 3.04 9.87 -46.3 0 3 -1 57 253.277 5 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 184-187? Alfa-Aesar
MP 185 - 187 Enamine Building Blocks
MP 185...187 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
Indications analgesic, NSAID KeyOrganics Bioactives
Therapy antiinflammatory SMDC Iconix
Patent Database Links EP1231209; EP1493439; EP1520590; EP1698635; EP1710257; EP1767223; EP1905427; EP1920773; EP1938803; GB2321455; US2001006962; US2002016322; US2003109520; US2003153544; US2004024057; US2004063677; US2004077691; US2004266870; US2005004118; US2005080003; US200 ChEBI

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 3900 0.40 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 8100 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 3900 0.40 Binding ≤ 10μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 8100 0.38 Binding ≤ 10μM

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