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Computationally docked structures of congeneric ligands similar to BDBM25901. This Compound is an exact match to PDB HET ID BL1 in crystal structure 3BL1, and this crystal structure was used to guide the docking calculations.
Protein 3BL1
Reference BL1, BDBM25901
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM25898 3BL1-results_25898.mol2 4.9557 1260
BDBM25901 3BL1-results_25901.mol2 5.1406 300;200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of BL1 from the 3BL1 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.