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Computationally docked structures of congeneric ligands similar to BDBM50241294. This Compound is an exact match to PDB HET ID SL0 in crystal structure 3UBD, and this crystal structure was used to guide the docking calculations.
Protein 3UBD
Reference SL0, BDBM50241294
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50241294 3UBD-results_50241294.mol2 9.1967 370;89;990;583
BDBM50381078 3UBD-results_50381078.mol2 11.6643 252
BDBM50381079 3UBD-results_50381079.mol2 9.5220 1130
BDBM50381080 3UBD-results_50381080.mol2 9.9601 869
BDBM50381081 3UBD-results_50381081.mol2 10.0873 1920
BDBM50381082 3UBD-results_50381082.mol2 10.1435 493
BDBM50381083 3UBD-results_50381083.mol2 9.7261 356
BDBM50381084 3UBD-results_50381084.mol2 9.5848 1430
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SL0 from the 3UBD 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.