REPORT OF BEST 16 POSES The sorted ligand structures were written to the file dock_cdk2_lib.mae Final rankings based on GlideScore 4 poses were rejected by the energy filters, Coul+vdw Energy <= 0.0 Hbond Interaction <= 0.0 Metal Interaction <= 0.0 Rank Title Lig# Score GScore Lipo HBond Metal BuryP vdW Coul RotB Site Emodel CvdW Intern Conf# Pose# RMSD ==== ============================== ====== ======== ======== ======== ======== ======== ======== ======== ======== ======== ======== ======== ======== ======== ===== ===== ====== 1 CN5CCN(Cc4ccc(C(=O)Nc3cccc(Nc2 1 -7.85 -7.85 -1.7 -0.7 0.0 -0.2 -46.0 -7.7 0.7 -1.5 -85.4 -53.8 5.3 45 303 -- 2 CN5CCN(Cc4ccc(C(=O)Nc3cccc(Nc2 1 -7.81 -7.81 -1.8 -0.3 0.0 -0.2 -49.5 -1.7 0.7 -2.1 -81.5 -51.3 6.3 131 53 -- 3 CN5CCN(Cc4ccc(C(=O)Nc3cccc(Nc2 1 -7.73 -7.73 -1.8 -0.3 0.0 -0.2 -49.3 -2.6 0.7 -2.0 -82.5 -51.9 5.1 72 17 -- 4 CN5CCN(Cc4ccc(C(=O)Nc3cccc(Nc2 1 -7.62 -7.62 -2.0 0.0 0.0 -0.2 -48.8 -3.6 0.7 -1.9 -86.9 -52.5 4.6 16 14 -- 5 CN5CCN(Cc4ccc(C(=O)Nc3cccc(Nc2 1 -7.58 -7.58 -1.8 -0.3 0.0 -0.2 -46.4 -2.5 0.7 -2.1 -77.9 -48.9 6.0 71 75 -- 6 CN5CCN(Cc4ccc(C(=O)Nc3cccc(Nc2 1 -7.41 -7.41 -1.8 -0.2 0.0 -0.2 -46.0 -2.5 0.7 -2.0 -79.4 -48.4 4.2 16 7 -- 7 CN5CCN(Cc4ccc(C(=O)Nc3cccc(Nc2 1 -7.24 -7.24 -1.8 0.0 0.0 -0.2 -44.5 -2.9 0.7 -2.1 -75.9 -47.3 10.0 63 192 -- 8 CN5CCN(Cc4ccc(C(=O)Nc3cccc(Nc2 1 -7.03 -7.03 -1.8 -0.1 0.0 -0.2 -43.8 -2.8 0.7 -1.9 -75.1 -46.6 7.0 64 291 -- 9 CN5CCN(Cc4ccc(C(=O)Nc3cccc(Nc2 1 -6.87 -6.87 -1.8 -0.1 0.0 -0.2 -39.9 -3.0 0.7 -2.1 -73.7 -43.0 3.1 49 24 -- 10 CN5CCN(Cc4ccc(C(=O)Nc3cccc(Nc2 1 -6.87 -6.87 -1.7 -0.4 0.0 -0.2 -43.8 -4.5 0.7 -1.4 -75.8 -48.4 8.3 113 39 -- 11 CN5CCN(Cc4ccc(C(=O)Nc3cccc(Nc2 1 -6.43 -6.43 -1.8 -0.4 0.0 -0.2 -37.9 -1.8 0.7 -1.6 -64.1 -39.6 7.1 127 15 -- 12 CN5CCN(Cc4ccc(C(=O)Nc3cccc(Nc2 1 -6.36 -6.36 -1.7 -0.4 0.0 -0.2 -38.1 -2.2 0.7 -1.5 -64.9 -40.2 4.5 39 79 -- 13 CN5CCN(Cc4ccc(C(=O)Nc3cccc(Nc2 1 -6.28 -6.28 -1.7 -0.3 0.0 -0.2 -40.3 -1.2 0.7 -1.5 -64.2 -41.5 5.0 39 229 -- 14 CN5CCN(Cc4ccc(C(=O)Nc3cccc(Nc2 1 -5.72 -5.72 -1.4 -0.5 0.0 -0.2 -32.5 -6.0 0.7 -1.1 -58.3 -38.5 8.1 63 315 -- 15 CN5CCN(Cc4ccc(C(=O)Nc3cccc(Nc2 1 -5.53 -5.53 -1.8 -0.1 0.0 -0.2 -34.6 -2.3 0.7 -1.2 -62.5 -36.9 10.0 32 141 -- 16 CN5CCN(Cc4ccc(C(=O)Nc3cccc(Nc2 1 -5.11 -5.11 -1.6 -0.4 0.0 -0.2 -24.0 -4.5 0.7 -1.3 -51.5 -28.5 9.1 109 82 -- 17 CN5CCN(Cc4ccc(C(=O)Nc3cccc(Nc2 1 -5.10 -5.10 -1.7 -0.1 0.0 -0.2 -30.3 -1.2 0.7 -1.5 -66.2 -41.5 5.0 39 229 -- 18 CN5CCN(Cc4ccc(C(=O)Nc3cccc(Nc2 1 -5.01 -5.01 -1.4 -0.5 0.0 -0.2 -30.5 -3.0 0.7 -1.3 -56.3 -38.5 8.1 63 315 -- 19 CN5CCN(Cc4ccc(C(=O)Nc3cccc(Nc2 1 -4.97 -4.97 -1.2 -0.2 0.0 -0.2 -30.6 -2.3 0.7 -1.5 -62.5 -36.9 10.0 32 141 -- 20 CN5CCN(Cc4ccc(C(=O)Nc3cccc(Nc2 1 -4.67 -4.67 -1.1 -0.4 0.0 -0.2 -21.0 -4.5 0.7 -1.3 -56.5 -28.5 9.1 109 82 -- GlideScore (GScore) is given by: GScore = a * vdW + b * Coul + Lipo + Hbond + Metal + BuryP + RotB + Site, where vdW = van der Waals energy Coul = Coulomb energy Lipo = Lipophilic contact term HBond = Hydrogen-bonding term Metal = Metal-binding term BuryP = Penalty for buried polar groups RotB = Penalty for freezing rotatable bonds Site = Polar interactions in the active site, and the coefficients of vdW and Coul are: a = 0.065, b = 0.130 for Standard Precision (SP) Glide (GScore = 10000.0 indicates that a given ligand pose failed one or more criteria for computing GScore. Depending on which ones it failed, the components of GScore may not be valid either.) CvdW = Coul + vdW is the non-bonded interaction energy between the ligand and the receptor. Emodel is a specific combination of GScore, CvdW, and Intern, which is the internal torsional energy of the ligand conformer.