Table 4.
The different bonding types and their distances (in Å) for pyridazines 11e, 11h, 11l, and 11m within the CDK2 active site.
| Cpd | Bond type (Involved A. A.) | Distance | Cpd | Bond type (Involved A. A.) | Distance |
|---|---|---|---|---|---|
| 11e | Hydrogen bond (Lys33) | 2.69 | 11l | Hydrogen bond (Leu83) | 2.61 |
| Hydrogen bond (Lys33) | 2.81 | Halogen interaction (Leu83) | 3.39 | ||
| Halogen interaction (Asp145) | 3.31 | Halogen interaction (His84) | 3.14 | ||
| Halogen interaction (Asp145) | 3.35 | Halogen interaction (His84) | 3.02 | ||
| Halogen interaction (Gly13) | 2.39 | Pi-Alkyl (Ile10) | 4.35 | ||
| Halogen interaction (Gly16) | 3.62 | Non-classical hydrogen bond (Ile10) | 3.60 | ||
| Halogen interaction (Glu12) | 3.26 | Ionic bond (Asp86) | 3.37 | ||
| Pi-Anion (Asp145) | 3.65 | Pi-Alkyl (Leu134) | 5.13 | ||
| Pi-Alkyl (Leu134) | 4.57 | Pi-Alkyl (Phe80) | 4.53 | ||
| Alkyl-Alkyl (Leu134) | 4.64 | Alkyl-Alkyl (Val18) | 4.92 | ||
| Alkyl-Alkyl (Val18) | 4.99 | Alkyl-Alkyl (Val64) | 5.26 | ||
| Alkyl-Alkyl (Val18) | 4.59 | Alkyl-Alkyl (Ala144) | 4.08 | ||
| Pi-Alkyl (Ile10) | 5.02 | Alkyl-Alkyl (Lys33) | 5.37 | ||
| Alkyl-Alkyl (Lys89) | 5.37 | Non-classical hydrogen bond (Gln85) | 2.25 | ||
| Alkyl-Alkyl (Lys89) | 5.48 | ||||
| Alkyl-Alkyl (Lys89) | 5.49 | ||||
| 11h | Hydrogen bond (Asp86) | 2.13 | 11m | Hydrogen bond (Leu83) | 2.02 |
| Hydrogen bond (Leu83) | 2.59 | Alkyl-Alkyl (Lys89) | 5.34 | ||
| Halogen interaction (Asp145) | 3.15 | Halogen interaction (Ile10) | 2.94 | ||
| Halogen interaction (Asp145) | 3.19 | Halogen interaction (Ile10) | 3.10 | ||
| Halogen interaction (Asn132) | 3.14 | Halogen interaction (Asp86) | 3.00 | ||
| Halogen interaction (Leu83) | 2.86 | Halogen interaction (Asp86) | 3.27 | ||
| Halogen interaction (Leu83) | 3.17 | Halogen interaction (Gln131) | 2.80 | ||
| Pi-Alkyl (Ile10) | 4.30 | Pi-Alkyl (Ile10) | 3.94 | ||
| Alkyl-Alkyl (Ile10) | 4.71 | Alkyl-Alkyl (Ile10) | 5.42 | ||
| Pi-Alkyl (Leu134) | 5.04 | Non-classical hydrogen bond (Ile10) | 3.48 | ||
| Alkyl-Alkyl (Leu134) | 4.37 | Alkyl-Alkyl (Lys33) | 5.28 | ||
| Pi-Alkyl (Phe82) | 5.02 | Non-classical hydrogen bond (Phe82) | 2.66 | ||
| Pi-Alkyl (Val18) | 4.76 | Non-classical hydrogen bond (Glu81) | 3.74 | ||
| Alkyl-Alkyl (Val18) | 4.43 | Pi-Sigma interaction (Phe80) | 3.50 | ||
| Pi-Alkyl (Ala144) | 3.97 | Alkyl-Alkyl (Val18) | 5.02 | ||
| Pi-Pi interaction (Phe80) | 5.14 | Alkyl-Alkyl (Val64) | 5.03 | ||
| Non-classical hydrogen bond (Lys33) | 2.79 | Alkyl-Alkyl (Ala144) | 4.29 | ||
| Alkyl-Alkyl (Ala31) | 5.00 | ||||
| Pi-Alkyl interaction (Leu134) | 4.96 |