Computationally docked structures of congeneric ligands similar to BDBM14245. This Compound is an exact match to PDB HET ID 509 in crystal structure 2H4K, and this crystal structure was used to guide the docking calculations.
Protein 2H4K
Reference 509, BDBM14245
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14245 2H4K-results_14245.mol2 8.4435 3200;1300
BDBM14247 2H4K-results_14247.mol2 7.9316 4000
BDBM14248 2H4K-results_14248.mol2 7.3602 3300
BDBM14250 2H4K-results_14250.mol2 7.5922 300
BDBM14251 2H4K-results_14251.mol2 8.4898 3000
BDBM14252 2H4K-results_14252.mol2 7.5993 1000
BDBM14254 2H4K-results_14254.mol2 8.7951 1600
BDBM14255 2H4K-results_14255.mol2 9.2066 9000;1000
BDBM14256 2H4K-results_14256.mol2 7.8015 500
BDBM14261 2H4K-results_14261.mol2 7.9681 740
BDBM14264 2H4K-results_14264.mol2 8.2875 1000
BDBM14265 2H4K-results_14265.mol2 9.1667 360
BDBM50219582 2H4K-results_50219582.mol2 10.1059 680
BDBM50219603 2H4K-results_50219603.mol2 8.0216 1700
BDBM50219604 2H4K-results_50219604.mol2 8.8571 4000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 509 from the 2H4K 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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