UCSF

ZINC00000909

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2005 19 Yes

Popular Name: Sodium 2-(2-amino-3-benzoylphenyl)acetate Sodium 2-(2-amino-3-benzoylpheny…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 51579-82-9 , 61618-27-7 , 61941-56-8 , [61941-56-8]

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) 2.21 7.3 -45.51 2 4 -1 83 254.265 4 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Purity >95% Fluorochem
Target COX Selleck Chemicals
Warnings IRRITANT Matrix Scientific
Target Others Selleck Chemicals

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 100 0.52 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 200 0.49 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 200 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_BOVIN O62664 Cyclooxygenase-1, Bovin 200 0.49 Binding ≤ 1μM
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 100 0.52 Binding ≤ 1μM
PGH2_RAT P35355 Cyclooxygenase-2, Rat 100 0.52 Binding ≤ 1μM
PGH2_BOVIN O62698 Cyclooxygenase-2, Bovin 200 0.49 Binding ≤ 1μM
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 100 0.52 Binding ≤ 10μM
PGH1_BOVIN O62664 Cyclooxygenase-1, Bovin 200 0.49 Binding ≤ 10μM
PGH2_RAT P35355 Cyclooxygenase-2, Rat 100 0.52 Binding ≤ 10μM
PGH2_BOVIN O62698 Cyclooxygenase-2, Bovin 200 0.49 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
COX reactions
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.