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Computationally docked structures of congeneric ligands similar to BDBM16503. This Compound is an exact match to PDB HET ID 74M in crystal structure 2DC9, and this crystal structure was used to guide the docking calculations.
Protein 2DC9
Reference 74M, BDBM16503
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM16497 2DC9-results_16497.mol2 0.7546 24000
BDBM16499 2DC9-results_16499.mol2 3.0364 23
BDBM16500 2DC9-results_16500.mol2 4.1903 24
BDBM16501 2DC9-results_16501.mol2 3.5598 410
BDBM16502 2DC9-results_16502.mol2 5.0687 29
BDBM16503 2DC9-results_16503.mol2 4.6638 68000
BDBM16504 2DC9-results_16504.mol2 6.4625 9100
BDBM16505 2DC9-results_16505.mol2 6.8594 46000
BDBM16506 2DC9-results_16506.mol2 4.1832 15300
BDBM16508 2DC9-results_16508.mol2 3.6706 120
BDBM16509 2DC9-results_16509.mol2 4.5755 38
BDBM16510 2DC9-results_16510.mol2 2.9694 40
BDBM50042436 2DC9-results_50042436.mol2 1.9959 14000
BDBM50286441 2DC9-results_50286441.mol2 7.3293 310
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 74M from the 2DC9 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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