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Computationally docked structures of congeneric ligands similar to BDBM17151. This Compound is an exact match to PDB HET ID C96 in crystal structure 2UZN, and this crystal structure was used to guide the docking calculations.
Protein 2UZN
Reference C96, BDBM17151
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM17141 2UZN-results_17141.mol2 6.0391 180
BDBM17142 2UZN-results_17142.mol2 4.2833 19000
BDBM17143 2UZN-results_17143.mol2 5.8380 47000
BDBM17144 2UZN-results_17144.mol2 6.3987 120
BDBM17145 2UZN-results_17145.mol2 7.9921 570
BDBM17146 2UZN-results_17146.mol2 7.1381 2900
BDBM17147 2UZN-results_17147.mol2 7.1593 150000
BDBM17148 2UZN-results_17148.mol2 4.8420 9300
BDBM17149 2UZN-results_17149.mol2 6.1550 610
BDBM17150 2UZN-results_17150.mol2 5.4632 570
BDBM17151 2UZN-results_17151.mol2 4.4697 30
BDBM17152 2UZN-results_17152.mol2 4.3762 27000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C96 from the 2UZN 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.