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Computationally docked structures of congeneric ligands similar to BDBM13599. This Compound is an exact match to PDB HET ID 213 in crystal structure 1Q6P, and this crystal structure was used to guide the docking calculations.
Protein 1Q6P
Reference 213, BDBM13599
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13593 1Q6P-results_13593.mol2 11.6716 8040
BDBM13595 1Q6P-results_13595.mol2 13.6367 16;120
BDBM13596 1Q6P-results_13596.mol2 13.8307 13;120
BDBM13598 1Q6P-results_13598.mol2 14.6383 38;1600
BDBM13599 1Q6P-results_13599.mol2 14.3731 3;240
BDBM13600 1Q6P-results_13600.mol2 14.3481 10
BDBM13601 1Q6P-results_13601.mol2 14.5687 6
BDBM13602 1Q6P-results_13602.mol2 14.7689 12;220
BDBM50142326 1Q6P-results_50142326.mol2 12.1197 370;74
BDBM50142328 1Q6P-results_50142328.mol2 13.6330 11;84
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 213 from the 1Q6P 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.