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Computationally docked structures of congeneric ligands similar to BDBM17149. This Compound is an exact match to PDB HET ID C94 in crystal structure 2UZL, and this crystal structure was used to guide the docking calculations.
Protein 2UZL
Reference C94, BDBM17149
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM17141 2UZL-results_17141.mol2 5.1882 180
BDBM17142 2UZL-results_17142.mol2 3.2604 19000
BDBM17143 2UZL-results_17143.mol2 5.3808 47000
BDBM17144 2UZL-results_17144.mol2 5.4301 120
BDBM17145 2UZL-results_17145.mol2 7.8376 570
BDBM17146 2UZL-results_17146.mol2 5.9279 2900
BDBM17147 2UZL-results_17147.mol2 5.6687 150000
BDBM17148 2UZL-results_17148.mol2 4.3717 9300
BDBM17149 2UZL-results_17149.mol2 5.3237 610
BDBM17150 2UZL-results_17150.mol2 4.8818 570
BDBM17151 2UZL-results_17151.mol2 4.2811 30
BDBM17152 2UZL-results_17152.mol2 6.3218 27000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C94 from the 2UZL 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.