Table 2.
Molecular properties and index scores of the five highest ranked filtered compounds for Pyk2
| Score | ZINC ID | Mw | xLogP | TPSA | No of structures | Affinity | MAB | BEI | SEI | LLE | BvS |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Affinity | 97306129 | 349 | 3.25 | 72 | 3 | −11.8 | −11.8 | 0.024 | 0.12 | 5.18 | – |
| 04497319 | 348 | 3.13 | 49 | 4 | −11.4 | −10.4 | 0.023 | 0.17 | 5.01 | – | |
| 60976516 | 349 | 3.49 | 76 | 3 | −11.3 | −11.3 | 0.023 | 0.11 | 4.58 | – | |
| 22506733 | 345 | 3.4 | 61 | 3 | −11.3 | −10.5 | 0.023 | 0.13 | 4.67 | – | |
| 89569030 | 311 | 2.24 | 61 | 3 | −11.3 | −11.3 | 0.026 | 0.13 | 5.83 | 1,132 | |
| MAB | 91775214 | 347 | 2.35 | 63 | 3 | −11.5 | −11.5 | 0.024 | 0.13 | 5.86 | – |
| 77010348 | 336 | 1.58 | 90 | 3 | −11.3 | −11.3 | 0.024 | 0.09 | 6.49 | – | |
| 77197683 | 348 | 2.67 | 61 | 3 | −11.3 | −11.3 | 0.026 | 0.13 | 5.83 | – | |
| 77977063 | 320 | 3.3 | 49 | 4 | −11.3 | −11.3 | 0.025 | 0.16 | 4.77 | 1,204 | |
| 19855164 | 348 | 3.49 | 24 | 4 | −11.3 | −11.3 | 0.023 | 0.34 | 4.58 | – | |
| BEI | 83664860 | 257 | 3.28 | 32 | 3 | −10.3 | −10.3 | 0.029 | 0.23 | 4.08 | 249 |
| 43646021 | 266 | 3.32 | 32 | 3 | −10.6 | −10.6 | 0.028 | 0.24 | 4.25 | 247 | |
| 96153562 | 262 | 2.91 | 56 | 3 | −10.4 | −10.4 | 0.028 | 0.13 | 4.52 | 724 | |
| 05942802 | 263 | 3.16 | 29 | 3 | −10.4 | −10.4 | 0.028 | 0.26 | 4.27 | 234 | |
| 32603600 | 261 | 2.91 | 62 | 3 | −10.2 | −10.2 | 0.028 | 0.12 | 4.38 | 905 | |
| SEI | 21364194 | 296 | 1.00 | 4 | 4 | −10.3 | −10.5 | 0.025 | 1.84 | 6.36 | – |
| 04933001 | 343 | 0.86 | 9 | 3 | −10.3 | −10.3 | 0.021 | 0.82 | 6.50 | – | |
| 43670548 | 300 | 3.28 | 16 | 3 | −10.5 | −10.5 | 0.025 | 0.47 | 4.22 | 992 | |
| 55292595 | 321 | 3.38 | 16 | 4 | −10.3 | −10 | 0.023 | 0.46 | 3.98 | – | |
| 02810101 | 338 | 1.95 | 20 | 3 | −10.6 | −10.6 | 0.022 | 0.38 | 5.62 | – | |
| LLE | 07744353 | 345 | −1.44 | 50 | 3 | −10.2 | −10.2 | 0.021 | 0.15 | 8.73 | – |
| 77585305 | 348 | −1.03 | 44 | 3 | −10.6 | −10.6 | 0.022 | 0.17 | 8.60 | – | |
| 29392239 | 343 | −1.00 | 24 | 3 | −10.5 | −10.5 | 0.022 | 0.31 | 8.50 | – | |
| 29347469 | 333 | −1.43 | 50 | 2 | −9.8 | −9.8 | 0.021 | 0.14 | 8.43 | – | |
| 57785087 | 329 | −0.97 | 62 | 3 | −10.3 | −10.3 | 0.022 | 0.12 | 8.33 | – | |
| BvS | 72128349 | 261 | 3.32 | 29 | 2 | −10.8 | −10.8 | 0.030 | 0.27 | 4.49 | 175 |
| 83596759 | 269 | 3.41 | 21 | 2 | −10.4 | −10.4 | 0.028 | 0.35 | 4.02 | 227 | |
| 41384833 | 267 | 3.33 | 33 | 2 | −10.2 | −10.2 | 0.027 | 0.22 | 3.96 | 392 | |
| 82802913 | 278 | 2.32 | 32 | 3 | −10.4 | −10.4 | 0.027 | 0.23 | 5.11 | 466 | |
| 21996132 | 269 | 3.23 | 39 | 3 | −10.3 | −10.3 | 0.027 | 0.19 | 4.13 | 493 |
Note: Gray shadings represent the scoring index by which the compounds were enriched.
Abbreviations: Pyk2, proline-rich tyrosine kinase 2; Mw, molecular weight; TPSA, total polar surface area; MAB, mean accumulated binding; BEI, binding efficiency index; SEI, surface-binding efficiency index; LLE, lipophilic ligand efficiency; BvS, BEI versus SEI; ZINC, Zinc is not commercial.