Full input and output files for computationally docked structures of congeneric ligands similar to BDBM26269=C2U in crystal structure 3C3U

1. 3C3U-voxthresh-3.pdb
2. 3C3U.Targets
3. 3C3U_sdf.mol2
4. BindingDB_26269.frags.mol2
5. prot-log.txt
6. BindingDB_50330432.frags.mol2
7. 3C3U_sdf-log.txt
8. 3C3U-results.mol2
9. BindingDB_50330424.docklog
10. 3C3U.mol2
11. 3C3U-marked-vox.pdb
12. BindingDB_50330423.docklog.mol2
13. 3C3U-voxthresh-8.pdb
14. BindingDB_50330432.mol2
15. BindingDB_50330427.docklog
16. 3C3U_water.mol2
17. BindingDB_50330428.mol2
18. bdb_3C3U_C2U_sim.txt
19. 3C3U-voxthresh-1.pdb
20. 3C3U-voxthresh-7.pdb
21. 3C3U_congener-log.txt
22. BindingDB_50330428.frags.mol2
23. BindingDB_50330425.mol2
24. 3C3U_ligand1.mol2
25. BindingDB_50330427.mol2
26. log-results.mol2
27. 3C3U-voxthresh-0.pdb
28. BindingDB_50249792.frags.mol2
29. 3C3U-marked-protein.pdb
30. BindingDB_50330425.docklog.results_tab.log
31. 3C3U-results_tab.log
32. 3C3U-voxthresh-6.pdb
33. BindingDB_50330431.docklog.mol2
34. 3C3U-results_BindingDB_50330428.mol2
35. BindingDB_50330432.docklog.mol2
36. BindingDB_50249792.mol2
37. BindingDB_50330429.docklog.results_tab.log
38. BindingDB_50330429.docklog.mol2
39. 3C3U.csv
40. BindingDB_26269.docklog.results_tab.log
41. BindingDB_50330423.docklog
42. log-results_tab.log
43. BindingDB_50330430.docklog
44. BindingDB_50249792.docklog.mol2
45. BindingDB_50330430.frags.mol2
46. 3C3U-protomol.mol2
47. 3C3U_ligand0.mol2
48. bdb_3C3U_C2U_3D.sdf
49. 3C3U-voxthresh-4.pdb
50. protein_sampling.mol2
51. 3C3U-results_BindingDB_50249792.mol2
52. BindingDB_50330430.docklog.results_tab.log
53. 3C3U-voxthresh-5.pdb
54. BindingDB_50330428.docklog
55. log
56. BindingDB_50330430.docklog.mol2
57. 3C3U.pdb
58. 3C3U-voxthresh-9.pdb
59. BindingDB_50330425.frags.mol2
60. BindingDB_50330429.mol2
61. ligand_sampling.mol2
62. 3C3U-voxthresh-2.pdb
63. BindingDB_50330427.docklog.mol2
64. BindingDB_50330423.frags.mol2
65. BindingDB_50330431.frags.mol2
66. BindingDB_50330431.mol2
67. 3C3U-results_BindingDB_50330427.mol2
68. BindingDB_50330424.docklog.results_tab.log
69. BindingDB_26269.docklog
70. BindingDB_26269.mol2
71. scale
72. BindingDB_50330427.docklog.results_tab.log
73. frag2.mol2
74. BindingDB_50330429.frags.mol2
75. prot.mol2
76. BindingDB_50330423.docklog.results_tab.log
77. BindingDB_50330432.docklog
78. BindingDB_50330425.docklog
79. BindingDB_50330423.mol2
80. BindingDB_50330425.docklog.mol2
81. C2U.sdf
82. 3C3U-results_BindingDB_26269.mol2
83. BindingDB_50330427.frags.mol2
84. BindingDB_50330430.mol2
85. 3C3U.opt-protein-trim.mol2
86. BindingDB_50249792.docklog
87. BindingDB_50330428.docklog.mol2
88. BindingDB_50330431.docklog.results_tab.log
89. BindingDB_50330424.docklog.mol2
90. BindingDB_26269.docklog.mol2
91. BindingDB_50249792.docklog.results_tab.log
92. BindingDB_50330429.docklog
93. BindingDB_50330428.docklog.results_tab.log
94. 3C3U_congener.mol2
95. BindingDB_50330431.docklog
96. BindingDB_50330424.frags.mol2
97. BindingDB_50330432.docklog.results_tab.log
98. BindingDB_50330424.mol2
99. frag1.mol2