Table 2. Experimentally Determined Binding Kinetics for 16 Compounds, with Predicted Values for koff from the AutoQSAR Modela.
|
N-HSP90α-WT |
|||||
|---|---|---|---|---|---|
| compound IDs | KD(M) | kon(M–1 s–1) | koff(s–1) | log (koff) | log (koff)-Pre |
| 1 | 6.05 × 10–6 | 1.38 × 103 | 5.31 × 10–3 | –2.2747 | –1.66 |
| 2 | 5.47 × 10–6 | 4.21 × 103 | 2.31 × 10–2 | –1.6359 | –1.863 |
| 3 | 2.32 × 10–5 | 2.86 × 103 | 3.79 × 10–2 | –1.4208 | –2.013 |
| 4 | 5.87 × 10–6 | 3.13 × 103 | 1.51 × 10–2 | –1.8206 | –1.563 |
| 5 | 6.06 × 10–6 | 4.71 × 104 | 1.17 × 10–1 | –0.9321 | –1.712 |
| 6 | 5.42 × 10–6 | 4.69 × 103 | 1.23 × 10–2 | –1.7588 | –1.869 |
| 7 | 4.62 × 10–5 | 2.75 × 102 | 1.02 × 10–2 | –1.9901 | –2.535 |
| 8 | 1.23 × 10–5 | 1.48 × 103 | 8.74 × 10–3 | –2.0586 | –1.828 |
| 9 | 1.33 × 10–5 | 3.45 × 103 | 4.84 × 10–2 | –1.3149 | –2.041 |
| 10 | 2.98 × 10–5 | 1.31 × 102 | 4.81 × 10–3 | –2.3177 | –1.746 |
| 11 | 2.20 × 10–5 | 4.53 × 101 | 9.23 × 10–4 | –3.0346 | –1.93 |
| 12 | 3.75 × 10–5 | 3.89 × 102 | 1.39 × 10–2 | –1.8565 | –1.704 |
| 13 | 6.87 × 10–5 | 3.05 × 101 | 2.14 × 10–3 | –2.6702 | –2.351 |
| 14 | 1.77 × 10–5 | 1.09 × 103 | 1.91 × 10–2 | –1.7192 | –2.266 |
| 15 | 1.64 × 10–5 | 1.71 × 103 | 1.93 × 10–2 | –1.7144 | –2.286 |
| 16 | 1.78 × 10–5 | 1.19 × 103 | 2.30 × 10–2 | –1.6375 | –2.546 |
a
Data were averaged from 2 to 4 independent measurements, and the corresponding standard deviations are presented in Table S2. “log(koff)-Pre” indicates the predicted values of the AutoQSKR model.