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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 8.0402 17
BDBM18492 3EEM-results_18492.mol2 8.8280 25
BDBM18494 3EEM-results_18494.mol2 8.4094 39
BDBM18496 3EEM-results_18496.mol2 8.6000 30
BDBM25818 3EEM-results_25818.mol2 9.5451 7
BDBM25819 3EEM-results_25819.mol2 9.8339 7
BDBM25820 3EEM-results_25820.mol2 10.7325 6
BDBM26518 3EEM-results_26518.mol2 8.0599 32
BDBM26519 3EEM-results_26519.mol2 8.5362 8
BDBM50298800 3EEM-results_50298800.mol2 10.1271 0.61
BDBM50298801 3EEM-results_50298801.mol2 10.9994 0.55
BDBM50298803 3EEM-results_50298803.mol2 9.7484 27
BDBM50298809 3EEM-results_50298809.mol2 10.7318 6
BDBM50329608 3EEM-results_50329608.mol2 9.0900 11
*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.