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Computationally docked structures of congeneric ligands similar to BDBM50321655. This Compound is an exact match to PDB HET ID YVQ in crystal structure 2XEY, and this crystal structure was used to guide the docking calculations.
Protein 2XEY
Reference YVQ, BDBM50321655
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50321650 2XEY-results_50321650.mol2 4.5509 2000
BDBM50321651 2XEY-results_50321651.mol2 5.6865 39000
BDBM50321655 2XEY-results_50321655.mol2 5.0050 6500
BDBM50321657 2XEY-results_50321657.mol2 4.8393 52000
BDBM50321662 2XEY-results_50321662.mol2 3.5567 >100000
BDBM50321664 2XEY-results_50321664.mol2 4.4269 139000
BDBM50321672 2XEY-results_50321672.mol2 3.6026 >100000
BDBM50321673 2XEY-results_50321673.mol2 3.6999 26000
BDBM50321674 2XEY-results_50321674.mol2 3.7490 96000
BDBM50321676 2XEY-results_50321676.mol2 5.3214 25000
BDBM50321677 2XEY-results_50321677.mol2 5.9960 17000
BDBM50321679 2XEY-results_50321679.mol2 4.7115 15000
BDBM50321680 2XEY-results_50321680.mol2 5.0408 28000
BDBM50321681 2XEY-results_50321681.mol2 4.2420 3500
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of YVQ from the 2XEY 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.