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Computationally docked structures of congeneric ligands similar to BDBM19807. This Compound is an exact match to PDB HET ID PCM in crystal structure 1AU3, and this crystal structure was used to guide the docking calculations.
Protein 1AU3
Reference PCM, BDBM19807
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM19805 1AU3-results_19805.mol2 3.9378 250
BDBM19807 1AU3-results_19807.mol2 8.9477 2
BDBM19808 1AU3-results_19808.mol2 9.1802 0.60
BDBM19809 1AU3-results_19809.mol2 9.8101 180
BDBM19811 1AU3-results_19811.mol2 8.9361 2
BDBM50066648 1AU3-results_50066648.mol2 8.2353 4
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PCM from the 1AU3 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.