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Computationally docked structures of congeneric ligands similar to BDBM50066648. This Compound is an exact match to PDB HET ID INP in crystal structure 1AU4, and this crystal structure was used to guide the docking calculations.
Protein 1AU4
Reference INP, BDBM50066648
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM19805 1AU4-results_19805.mol2 4.4328 250
BDBM19808 1AU4-results_19808.mol2 9.1624 0.60
BDBM19809 1AU4-results_19809.mol2 9.2402 180
BDBM19810 1AU4-results_19810.mol2 9.4567 3
BDBM19811 1AU4-results_19811.mol2 8.9626 2
BDBM19812 1AU4-results_19812.mol2 5.0608 77
BDBM50066648 1AU4-results_50066648.mol2 10.0443 4
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of INP from the 1AU4 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.