Computationally docked structures of congeneric ligands similar to BDBM16504. This Compound is an exact match to PDB HET ID 73V in crystal structure 2DC6, and this crystal structure was used to guide the docking calculations.
Protein 2DC6
Reference 73V, BDBM16504
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM16499 2DC6-results_16499.mol2 3.590023
BDBM16500 2DC6-results_16500.mol2 5.582124
BDBM16501 2DC6-results_16501.mol2 4.5599410
BDBM16502 2DC6-results_16502.mol2 5.676229
BDBM16503 2DC6-results_16503.mol2 4.611768000
BDBM16504 2DC6-results_16504.mol2 4.99709100
BDBM16505 2DC6-results_16505.mol2 5.534246000
BDBM16506 2DC6-results_16506.mol2 2.842715300
BDBM16508 2DC6-results_16508.mol2 5.1646120
BDBM16509 2DC6-results_16509.mol2 4.491638
BDBM16510 2DC6-results_16510.mol2 7.426140
BDBM50042402 2DC6-results_50042402.mol2 4.51814000
BDBM50042424 2DC6-results_50042424.mol2 6.609820000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 73V from the 2DC6 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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