Structures and predicted pIC50 activity, log P and log S values of newly designed h-DAAO inhibitors.
| No. | Structure | Predicted (pIC50) | log P | log S | Surflex-Dock (score) | |
|---|---|---|---|---|---|---|
| CoMFA | CoMSIA | |||||
| 13 |
|
7.118 | 7.228 | 1.55 | −3.00 | 6.9737 |
| D1 |
|
7.845 | 7.593 | 1.03 | −2.80 | 8.4487 |
| D2 |
|
7.513 | 7.689 | 1.53 | −3.38 | 8.9393 |
| D3 |
|
7.878 | 7.787 | 2.18 | −3.57 | 8.2162 |
| D4 |
|
7.851 | 7.720 | 2.34 | −3.69 | 7.6383 |
| D5 |
|
7.823 | 7.729 | 2.71 | −4.10 | 7.9024 |
| D6 |
|
7.813 | 7.751 | 2.96 | −4.51 | 7.3262 |
| D7 |
|
7.711 | 7.663 | 2.90 | −4.50 | 9.0727 |
| D8 |
|
7.723 | 7.820 | 1.99 | −3.13 | 8.2472 |
| D9 |
|
7.638 | 7.853 | 2.68 | −4.06 | 9.3982 |