Table 1 Binding Parameters.
From: Discovery of Novel Anti-prion Compounds Using In Silico and In Vitro Approaches
Compound | Ka, M−1 sec−1 | Kd, M−1 sec−1 | KD, μM | AutoDockBinding Energy, kcal/mol |
|---|---|---|---|---|
BMD42-01 | −4.4 | |||
BMD42-02 | 6.18E + 01 | 1.63E-03 | 26.4 | −5.71 |
BMD42-03 | 2.25E + 01 | 4.26E-03 | 189 | −5.32 |
BMD42-04 | 2.76E + 03 | 5.99E-01 | 217 | −5.32 |
BMD42-05 | −6.2 | |||
BMD42-06 | 2.44E + 06 | 2.46E + 03 | 1010 | −6.65 |
BMD42-07 | 1.22E + 03 | 6.83E-01 | 559 | −6.21 |
BMD42-08 | −5.64 | |||
BMD42-09 | −5.86 | |||
BMD42-10 | 1.19E + 03 | 5.25E-01 | 442 | −6.08 |
BMD42-11 | −5.82 | |||
BMD42-12 | 2.15E + 02 | 2.15E-01 | 999 | −6.52 |
BMD42-13 | −4.76 | |||
BMD42-14 | 9.91E + 02 | 4.39E-01 | 443 | −6.88 |
BMD42-15 | −6.56 | |||
BMD42-16 | 5.98E + 01 | 3.37E-03 | 56.3 | −6.35 |
BMD42-17 | 3.64E + 01 | 5.67E-03 | 155 | −6.91 |
BMD42-18 | −6.34 | |||
BMD42-19 | 5.53E + 04 | 1.08E + 01 | 195 | −6.53 |
BMD42-20 | −5.9 | |||
BMD42-21 | −5.04 | |||
BMD42-22 | 1.81E + 02 | 8.15E-02 | 451 | −6.98 |
BMD42-23 | 2.36E + 01 | 2.68E-03 | 114 | −7.63 |
BMD42-24 | 2.19E + 03 | 5.22E-01 | 239 | −5.86 |
BMD42-25 | 2.02E + 05 | 3.31E + 02 | 1640 | −5.67 |
BMD42-26 | 2.62E + 04 | 1.59E + 01 | 606 | −5.5 |
BMD42-27 | −6.51 | |||
BMD42-28 | −5.97 | |||
BMD42-29 | 4.07E + 04 | 8.76E-01 | 21.5 | −7.87 |
BMD42-30 | 1.31E + 04 | 2.49E + 00 | 191 | −5.09 |
BMD42-31 | 1.03E + 05 | 1.22E + 01 | 331 | −5.75 |
BMD42-32 | −6.73 | |||
BMD42-33 | 1.30E + 01 | 8.03E-03 | 465 | −5.8 |
BMD42-34 | 1.22E + 03 | 6.83E-01 | 559 | −6.88 |
BMD42-35 | −5.7 | |||
BMD42-36 | 2.14E + 03 | 8.43E-01 | 394 | −6.75 |
BMD42-37 | −6.9 | |||
Quinacrine | 6.51E + 01 | 4.26E-03 | 30.4 | −6.48 |
