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 0.754624000
BDBM16499 2DC9-results_16499.mol2 3.036423
BDBM16500 2DC9-results_16500.mol2 4.190324
BDBM16501 2DC9-results_16501.mol2 3.5598410
BDBM16502 2DC9-results_16502.mol2 5.068729
BDBM16503 2DC9-results_16503.mol2 4.663868000
BDBM16504 2DC9-results_16504.mol2 6.46259100
BDBM16505 2DC9-results_16505.mol2 6.859446000
BDBM16506 2DC9-results_16506.mol2 4.183215300
BDBM16508 2DC9-results_16508.mol2 3.6706120
BDBM16509 2DC9-results_16509.mol2 4.575538
BDBM16510 2DC9-results_16510.mol2 2.969440
BDBM50042436 2DC9-results_50042436.mol2 1.995914000
BDBM50286441 2DC9-results_50286441.mol2 7.3293310
*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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