Computationally docked structures of congeneric ligands similar to BDBM16497. This Compound is an exact match to PDB HET ID 59A in crystal structure 2DC8, and this crystal structure was used to guide the docking calculations.
Protein 2DC8
Reference 59A, BDBM16497
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM16497 2DC8-results_16497.mol2 5.092124000
BDBM16499 2DC8-results_16499.mol2 4.262323
BDBM16500 2DC8-results_16500.mol2 4.492124
BDBM16501 2DC8-results_16501.mol2 5.5423410
BDBM16503 2DC8-results_16503.mol2 4.297768000
BDBM16504 2DC8-results_16504.mol2 6.17489100
BDBM16506 2DC8-results_16506.mol2 7.526615300
BDBM16508 2DC8-results_16508.mol2 4.7036120
BDBM16509 2DC8-results_16509.mol2 6.603038
BDBM16510 2DC8-results_16510.mol2 5.216440
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 59A from the 2DC8 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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