Computationally docked structures of congeneric ligands similar to BDBM6763. This Compound is an exact match to PDB HET ID UCM in crystal structure 1NVS, and this crystal structure was used to guide the docking calculations.
Protein 1NVS
Reference UCM, BDBM6763
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM2579 1NVS-results_2579.mol2 8.17111;0.16;0.19;0.143
BDBM6763 1NVS-results_6763.mol2 6.815915
BDBM17054 1NVS-results_17054.mol2 8.691310
BDBM17140 1NVS-results_17140.mol2 7.060715
BDBM31094 1NVS-results_31094.mol2 8.72081300
BDBM31096 1NVS-results_31096.mol2 6.98873
BDBM50260339 1NVS-results_50260339.mol2 5.81995000
BDBM50260343 1NVS-results_50260343.mol2 6.019114
BDBM50260358 1NVS-results_50260358.mol2 6.030927
BDBM50268249 1NVS-results_50268249.mol2 9.67723
BDBM50280450 1NVS-results_50280450.mol2 8.781310;6
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UCM from the 1NVS 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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