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Computationally docked structures of congeneric ligands similar to BDBM13596. This Compound is an exact match to PDB HET ID P27 in crystal structure 1Q6M, and this crystal structure was used to guide the docking calculations.
Protein 1Q6M
Reference P27, BDBM13596
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13593 1Q6M-results_13593.mol2 12.1159 8040
BDBM13595 1Q6M-results_13595.mol2 16.3917 16;120
BDBM13596 1Q6M-results_13596.mol2 16.6855 13;120
BDBM13598 1Q6M-results_13598.mol2 15.0788 38;1600
BDBM13599 1Q6M-results_13599.mol2 14.9359 3;240
BDBM13815 1Q6M-results_13815.mol2 10.0133 109;49;460
BDBM50142323 1Q6M-results_50142323.mol2 14.9970 160;5
BDBM50142326 1Q6M-results_50142326.mol2 12.2911 370;74
BDBM50142328 1Q6M-results_50142328.mol2 16.3782 11;84
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of P27 from the 1Q6M 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.