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Computationally docked structures of congeneric ligands similar to BDBM13611. This Compound is an exact match to PDB HET ID INX in crystal structure 1G7G, and this crystal structure was used to guide the docking calculations.
Protein 1G7G
Reference INX, BDBM13611
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13611 1G7G-results_13611.mol2 14.3101 220
BDBM50112101 1G7G-results_50112101.mol2 14.2225 2000
BDBM50124517 1G7G-results_50124517.mol2 14.1517 590
BDBM50132469 1G7G-results_50132469.mol2 8.6766 9400
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of INX from the 1G7G 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.