Computationally docked structures of congeneric ligands similar to BDBM25820. This Compound is an exact match to PDB HET ID 53V in crystal structure 3EEM, and this crystal structure was used to guide the docking calculations.
Protein 3EEM
Reference 53V, BDBM25820
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM18490 3EEM-results_18490.mol2 8.040217
BDBM18492 3EEM-results_18492.mol2 8.828025
BDBM18494 3EEM-results_18494.mol2 8.409439
BDBM18496 3EEM-results_18496.mol2 8.600030
BDBM25818 3EEM-results_25818.mol2 9.54517
BDBM25819 3EEM-results_25819.mol2 9.83397
BDBM25820 3EEM-results_25820.mol2 10.73256
BDBM26518 3EEM-results_26518.mol2 8.059932
BDBM26519 3EEM-results_26519.mol2 8.53628
BDBM50298800 3EEM-results_50298800.mol2 10.12710.61
BDBM50298801 3EEM-results_50298801.mol2 10.99940.55
BDBM50298803 3EEM-results_50298803.mol2 9.748427
BDBM50298809 3EEM-results_50298809.mol2 10.73186
BDBM50329608 3EEM-results_50329608.mol2 9.090011
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 53V from the 3EEM 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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