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Computationally docked structures of congeneric ligands similar to BDBM29608. This Compound is an exact match to PDB HET ID 2OH in crystal structure 2P7G, and this crystal structure was used to guide the docking calculations.
Protein 2P7G
Reference 2OH, BDBM29608
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM29608 2P7G-results_29608.mol2 6.8471 13
BDBM29609 2P7G-results_29609.mol2 4.9618 14
BDBM29610 2P7G-results_29610.mol2 3.8018 >10000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 2OH from the 2P7G 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.