Computationally docked structures of congeneric ligands similar to BDBM26113. This Compound is an exact match to PDB HET ID PD2 in crystal structure 2W2I, and this crystal structure was used to guide the docking calculations.
Protein 2W2I
Reference PD2, BDBM26113
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM26113 2W2I-results_26113.mol2 8.5288 1400;6310;4700;3000
BDBM26114 2W2I-results_26114.mol2 6.3343 180000;1900000
BDBM26115 2W2I-results_26115.mol2 6.0985 >5000000;>10000000
BDBM26116 2W2I-results_26116.mol2 2.7536 120000;250000
BDBM26118 2W2I-results_26118.mol2 4.9866 >10000000
BDBM26120 2W2I-results_26120.mol2 7.9456 27000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PD2 from the 2W2I 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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