Computationally docked structures of congeneric ligands similar to BDBM11372. This Compound is an exact match to PDB HET ID A09 in crystal structure 3T5U, and this crystal structure was used to guide the docking calculations.
Protein 3T5U
Reference A09, BDBM11372
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11372 3T5U-results_11372.mol2 5.168526
BDBM11373 3T5U-results_11373.mol2 5.151219
BDBM11374 3T5U-results_11374.mol2 4.207721
BDBM11375 3T5U-results_11375.mol2 4.129118
BDBM11376 3T5U-results_11376.mol2 3.812413
BDBM11377 3T5U-results_11377.mol2 4.402770
BDBM11383 3T5U-results_11383.mol2 4.465037
BDBM11385 3T5U-results_11385.mol2 4.829951
BDBM12414 3T5U-results_12414.mol2 5.2869305660;1149700;1135300;1790
BDBM50025093 3T5U-results_50025093.mol2 4.629718
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of A09 from the 3T5U 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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