Computationally docked structures of congeneric ligands similar to BDBM50299579. This Compound is an exact match to PDB HET ID 1SD in crystal structure 3HKQ, and this crystal structure was used to guide the docking calculations.
Protein 3HKQ
Reference 1SD, BDBM50299579
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50299573 3HKQ-results_50299573.mol2 7.30954500
BDBM50299574 3HKQ-results_50299574.mol2 7.56994350;4730
BDBM50299575 3HKQ-results_50299575.mol2 5.78804350
BDBM50299576 3HKQ-results_50299576.mol2 9.12204510
BDBM50299577 3HKQ-results_50299577.mol2 7.91594980
BDBM50299578 3HKQ-results_50299578.mol2 4.50124910
BDBM50299579 3HKQ-results_50299579.mol2 4.35444550
BDBM50299580 3HKQ-results_50299580.mol2 4.16673900
BDBM50299581 3HKQ-results_50299581.mol2 6.38913920
BDBM50299582 3HKQ-results_50299582.mol2 6.52574100
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 1SD from the 3HKQ 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.
Zoom = SHIFT + LEFT MOUSE BUTTON