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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 5.1685 26
BDBM11373 3T5U-results_11373.mol2 5.1512 19
BDBM11374 3T5U-results_11374.mol2 4.2077 21
BDBM11375 3T5U-results_11375.mol2 4.1291 18
BDBM11376 3T5U-results_11376.mol2 3.8124 13
BDBM11377 3T5U-results_11377.mol2 4.4027 70
BDBM11383 3T5U-results_11383.mol2 4.4650 37
BDBM11385 3T5U-results_11385.mol2 4.8299 51
BDBM12414 3T5U-results_12414.mol2 5.2869 305660;1149700;1135300;1790
BDBM50025093 3T5U-results_50025093.mol2 4.6297 18
*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.