Computationally docked structures of congeneric ligands similar to BDBM7918. This Compound is an exact match to PDB HET ID PBD in crystal structure 3PBB, and this crystal structure was used to guide the docking calculations.
Protein 3PBB
Reference PBD, BDBM7918
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM7908 3PBB-results_7908.mol2 5.3407 890
BDBM7909 3PBB-results_7909.mol2 4.8011 700
BDBM7910 3PBB-results_7910.mol2 6.1380 5660
BDBM7911 3PBB-results_7911.mol2 4.8346 1860
BDBM7913 3PBB-results_7913.mol2 3.8841 1120
BDBM7914 3PBB-results_7914.mol2 5.6197 750
BDBM7917 3PBB-results_7917.mol2 3.3023 340
BDBM7918 3PBB-results_7918.mol2 5.3098 605300;29;640;220
BDBM7920 3PBB-results_7920.mol2 4.8642 550
BDBM7921 3PBB-results_7921.mol2 3.1909 340
BDBM7922 3PBB-results_7922.mol2 4.1149 760
BDBM7923 3PBB-results_7923.mol2 3.6507 2330
BDBM7924 3PBB-results_7924.mol2 5.0752 4830
BDBM50299849 3PBB-results_50299849.mol2 4.2823 60
BDBM50299853 3PBB-results_50299853.mol2 3.7452 29;119
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PBD from the 3PBB is used as reference for docking the others.
CSV file for this table; mol2 file for the ligands.
Docked with Surflex v2710. Full input and output files are here.
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