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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 5.0921 24000
BDBM16499 2DC8-results_16499.mol2 4.2623 23
BDBM16500 2DC8-results_16500.mol2 4.4921 24
BDBM16501 2DC8-results_16501.mol2 5.5423 410
BDBM16503 2DC8-results_16503.mol2 4.2977 68000
BDBM16504 2DC8-results_16504.mol2 6.1748 9100
BDBM16506 2DC8-results_16506.mol2 7.5266 15300
BDBM16508 2DC8-results_16508.mol2 4.7036 120
BDBM16509 2DC8-results_16509.mol2 6.6030 38
BDBM16510 2DC8-results_16510.mol2 5.2164 40
*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.