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Computationally docked structures of congeneric ligands similar to BDBM29233. This Compound is an exact match to PDB HET ID JI2 in crystal structure 3DQR, and this crystal structure was used to guide the docking calculations.
Protein 3DQR
Reference JI2, BDBM29233
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM29232 3DQR-results_29232.mol2 5.3951 49200
BDBM29233 3DQR-results_29233.mol2 5.1873 36700
BDBM29234 3DQR-results_29234.mol2 4.6137 1200
BDBM29235 3DQR-results_29235.mol2 4.2353 6100
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of JI2 from the 3DQR 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.