Computationally docked structures of congeneric ligands similar to BDBM7533. This Compound is an exact match to PDB HET ID RRC in crystal structure 2A4L, and this crystal structure was used to guide the docking calculations.
Protein 2A4L
Reference RRC, BDBM7533
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM5718 2A4L-results_5718.mol2 6.3227 7000
BDBM7533 2A4L-results_7533.mol2 8.7038 370;220;3490;140;72;193;110;43;0.70
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of RRC from the 2A4L 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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