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Computationally docked structures of congeneric ligands similar to BDBM7127. This Compound is an exact match to PDB HET ID N5B in crystal structure 1VYZ, and this crystal structure was used to guide the docking calculations.
Protein 1VYZ
Reference N5B, BDBM7127
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM7127 1VYZ-results_7127.mol2 7.1771 290
BDBM7128 1VYZ-results_7128.mol2 7.3518 34
BDBM7129 1VYZ-results_7129.mol2 6.9691 85
BDBM7130 1VYZ-results_7130.mol2 7.8507 705
BDBM7131 1VYZ-results_7131.mol2 6.6667 165
BDBM7132 1VYZ-results_7132.mol2 8.0637 362;388
BDBM7133 1VYZ-results_7133.mol2 7.0972 990
BDBM7134 1VYZ-results_7134.mol2 6.2890 1000
BDBM7136 1VYZ-results_7136.mol2 7.4141 500
BDBM7137 1VYZ-results_7137.mol2 5.8377 1500
BDBM7138 1VYZ-results_7138.mol2 6.0499 1000
BDBM7140 1VYZ-results_7140.mol2 5.0258 >10000
BDBM7142 1VYZ-results_7142.mol2 8.2833 90
BDBM7149 1VYZ-results_7149.mol2 8.0633 >10000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of N5B from the 1VYZ 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.