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Computationally docked structures of congeneric ligands similar to BDBM13997. This Compound is an exact match to PDB HET ID IX1 in crystal structure 1XBO, and this crystal structure was used to guide the docking calculations.
Protein 1XBO
Reference IX1, BDBM13997
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13990 1XBO-results_13990.mol2 11.7555 6900;6310110000;6900
BDBM13991 1XBO-results_13991.mol2 11.2793 216000
BDBM13992 1XBO-results_13992.mol2 14.3937 122000
BDBM13993 1XBO-results_13993.mol2 11.7401 60300;50119
BDBM13994 1XBO-results_13994.mol2 12.5153 23000;25119
BDBM13995 1XBO-results_13995.mol2 1.8283 11500;12589
BDBM13997 1XBO-results_13997.mol2 14.5548 920
BDBM50133280 1XBO-results_50133280.mol2 11.2468 5700;6310
BDBM50133281 1XBO-results_50133281.mol2 8.1821 800000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IX1 from the 1XBO 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.