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Computationally docked structures of congeneric ligands similar to BDBM15341. This Compound is an exact match to PDB HET ID ILF in crystal structure 2FPY, and this crystal structure was used to guide the docking calculations.
Protein 2FPY
Reference ILF, BDBM15341
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM16113 2FPY-results_16113.mol2 10.2414 303
BDBM16114 2FPY-results_16114.mol2 10.6170 44
BDBM16115 2FPY-results_16115.mol2 10.8786 3
BDBM16116 2FPY-results_16116.mol2 12.0271 9
BDBM16117 2FPY-results_16117.mol2 10.7127 1
BDBM16118 2FPY-results_16118.mol2 9.7152 12
BDBM16119 2FPY-results_16119.mol2 9.5553 1000
BDBM16120 2FPY-results_16120.mol2 11.4475 10
BDBM16121 2FPY-results_16121.mol2 10.5260 10
BDBM16122 2FPY-results_16122.mol2 8.5110 >1000
BDBM16123 2FPY-results_16123.mol2 10.1096 >1000
BDBM16124 2FPY-results_16124.mol2 10.6146 >1000
BDBM16125 2FPY-results_16125.mol2 10.9409 16
BDBM16126 2FPY-results_16126.mol2 10.4273 340
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ILF from the 2FPY 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.