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Computationally docked structures of congeneric ligands similar to BDBM17143. This Compound is an exact match to PDB HET ID C95 in crystal structure 2UZE, and this crystal structure was used to guide the docking calculations.
Protein 2UZE
Reference C95, BDBM17143
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM17141 2UZE-results_17141.mol2 6.3394 180
BDBM17142 2UZE-results_17142.mol2 4.3868 19000
BDBM17143 2UZE-results_17143.mol2 6.6908 47000
BDBM17144 2UZE-results_17144.mol2 6.7753 120
BDBM17145 2UZE-results_17145.mol2 7.1237 570
BDBM17147 2UZE-results_17147.mol2 6.8953 150000
BDBM17148 2UZE-results_17148.mol2 6.1588 9300
BDBM17149 2UZE-results_17149.mol2 5.4752 610
BDBM17150 2UZE-results_17150.mol2 5.7389 570
BDBM17151 2UZE-results_17151.mol2 5.0477 30
BDBM17152 2UZE-results_17152.mol2 6.1070 27000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C95 from the 2UZE 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.
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