Table 7 Top ranked FABP3 inhibitor compounds identified by in silico drug discovery
Rank | FPAScore | Drug name | DrugBank/CHEMBL No. | Target/Activity reported in DrugBankand CHEMBL |
|---|---|---|---|---|
1 | 907.4 | Oxaprozin | DB00991/CHEMBL1071 | PTGS1 (Cox1) & PTGS2 (Cox2) inhibitor |
2 | 901.9 | — | DB08539/CHEMBL249736 | Inhibits human CDK2 |
3 | 866.2 | — | DB06964/CHEMBL252124 | HSP90 β binding affinity |
4 | 864.4 | — | DB08702/— | Metallo- β-lactamase L1* |
5 | 826.7 | — | DB08396/— | Ig heavy chain V-III region CAM* |
6 | 809.3 | — | DB06908/CHEMBL209749 | PPAR α/γ binding affinity |
7 | 790.5 | — | DB08483/CHEMBL47590 | Agonist activity at human PPAR δ/γ/α; CDK2/4 inhibition |
8 | 773.8 | Flavoxate | DB01148/CHEMBL1493 | CHRM1/2 antagonist; PDE 4/7/8 inhibitor |
9 | 771.6 | — | DB07594/CHEMBL399530 | Inhibits HSP90 activity |
10 | 761.2 | Rolitetracycline | DB01301/CHEMBL1237046 | Inhibitor of 30S ribosomal protein S9 & 16S rRNA; Inhibits synthetic amyloid β-42 fibrillization |