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Computationally docked structures of congeneric ligands similar to BDBM13597. This Compound is an exact match to PDB HET ID P90 in crystal structure 1Q6N, and this crystal structure was used to guide the docking calculations.
Protein 1Q6N
Reference P90, BDBM13597
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13595 1Q6N-results_13595.mol2 14.6591 16;120
BDBM13598 1Q6N-results_13598.mol2 14.6692 38;1600
BDBM13815 1Q6N-results_13815.mol2 13.0427 109;49;460
BDBM50142323 1Q6N-results_50142323.mol2 13.0640 160;5
BDBM50142324 1Q6N-results_50142324.mol2 14.2910 32;1200
BDBM50142325 1Q6N-results_50142325.mol2 14.5870 62;20
BDBM50142329 1Q6N-results_50142329.mol2 14.4492 190;19
BDBM50142330 1Q6N-results_50142330.mol2 14.8183 88;18
BDBM50142331 1Q6N-results_50142331.mol2 12.4770 89;1600
BDBM50142333 1Q6N-results_50142333.mol2 13.0947 46;650
BDBM50142334 1Q6N-results_50142334.mol2 13.5034 4070;98
BDBM50142335 1Q6N-results_50142335.mol2 13.0976 16;120
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of P90 from the 1Q6N 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.