Computationally docked structures of congeneric ligands similar to BDBM50334349. This Compound is an exact match to PDB HET ID AYX in crystal structure 3N2P, and this crystal structure was used to guide the docking calculations.
Protein 3N2P
Reference AYX, BDBM50334349
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM16654 3N2P-results_16654.mol2 4.8901240;3730
BDBM54376 3N2P-results_54376.mol2 6.3306781
BDBM50334345 3N2P-results_50334345.mol2 6.257865
BDBM50334347 3N2P-results_50334347.mol2 7.320285
BDBM50334353 3N2P-results_50334353.mol2 6.33151765
BDBM50334354 3N2P-results_50334354.mol2 5.5160960;96
BDBM50334355 3N2P-results_50334355.mol2 5.50141290
BDBM50334356 3N2P-results_50334356.mol2 5.61442634
BDBM50334357 3N2P-results_50334357.mol2 5.77021150
BDBM50334360 3N2P-results_50334360.mol2 6.08151060
BDBM50334361 3N2P-results_50334361.mol2 5.46433
BDBM50334362 3N2P-results_50334362.mol2 5.70605005
BDBM50334363 3N2P-results_50334363.mol2 6.77022485
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AYX from the 3N2P 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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