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Computationally docked structures of congeneric ligands similar to BDBM17141. This Compound is an exact match to PDB HET ID C85 in crystal structure 2UZD, and this crystal structure was used to guide the docking calculations.
Protein 2UZD
Reference C85, BDBM17141
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM17141 2UZD-results_17141.mol2 4.9687 180
BDBM17142 2UZD-results_17142.mol2 3.7110 19000
BDBM17143 2UZD-results_17143.mol2 4.8055 47000
BDBM17145 2UZD-results_17145.mol2 8.1527 570
BDBM17146 2UZD-results_17146.mol2 6.1596 2900
BDBM17147 2UZD-results_17147.mol2 6.1419 150000
BDBM17149 2UZD-results_17149.mol2 6.1294 610
BDBM17151 2UZD-results_17151.mol2 4.6703 30
BDBM17152 2UZD-results_17152.mol2 6.1646 27000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C85 from the 2UZD 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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