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Computationally docked structures of congeneric ligands similar to BDBM26456. This Compound is an exact match to PDB HET ID LK4 in crystal structure 2UUP, and this crystal structure was used to guide the docking calculations.
Protein 2UUP
Reference LK4, BDBM26456
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM26442 2UUP-results_26442.mol2 6.7493 590000
BDBM26445 2UUP-results_26445.mol2 8.7830 170000
BDBM26446 2UUP-results_26446.mol2 9.6052 176000
BDBM26448 2UUP-results_26448.mol2 7.4437 630000
BDBM26449 2UUP-results_26449.mol2 9.9312 >1000000
BDBM26452 2UUP-results_26452.mol2 9.9775 132000
BDBM26453 2UUP-results_26453.mol2 9.4437 105000
BDBM26454 2UUP-results_26454.mol2 9.5140 100000
BDBM26455 2UUP-results_26455.mol2 9.4110 2200;7000;5500
BDBM26456 2UUP-results_26456.mol2 8.7962 122000
BDBM26464 2UUP-results_26464.mol2 8.7397 180000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LK4 from the 2UUP 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.