UCSF

ZINC00000381

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 16 No

Popular Name: Ibuproxam Ibuproxam

Find On: PubMed — Wikipedia — Google

CAS Number: 53648-05-8

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) 3.01 5.41 -13.02 2 3 0 49 221.3 4 ↓
Ref Reference (pH 7) 3.19 3.38 -4.5 2 3 0 53 221.3 4 ↓
Hi High (pH 8-9.5) 3.01 6.62 -54.94 1 3 -1 52 220.292 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-6-E Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic Eukaryotes 5700 0.46 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 10000 0.44 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 10000 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 4840 0.47 Binding ≤ 10μM
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 10000 0.44 Binding ≤ 10μM
PGH2_RAT P35355 Cyclooxygenase-2, Rat 10000 0.44 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)

Rings

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