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 11.75556900;6310;6918;7000110000;6900
BDBM13991 1XBO-results_13991.mol2 11.2793216000
BDBM13992 1XBO-results_13992.mol2 14.3937122000
BDBM13993 1XBO-results_13993.mol2 11.740160300;50119
BDBM13994 1XBO-results_13994.mol2 12.515323000;25119
BDBM13995 1XBO-results_13995.mol2 1.828311500;12589
BDBM13997 1XBO-results_13997.mol2 14.5548920
BDBM50133280 1XBO-results_50133280.mol2 11.24685700;575411000
BDBM50133281 1XBO-results_50133281.mol2 8.1821800000
*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.
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