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Computationally docked structures of congeneric ligands similar to BDBM26444. This Compound is an exact match to PDB HET ID LK2 in crystal structure 2JFF, and this crystal structure was used to guide the docking calculations.
Protein 2JFF
Reference LK2, BDBM26444
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM26442 2JFF-results_26442.mol2 8.3513 590000
BDBM26443 2JFF-results_26443.mol2 10.1405 305000
BDBM26444 2JFF-results_26444.mol2 11.1052 210000;120000
BDBM26445 2JFF-results_26445.mol2 11.2449 170000
BDBM26446 2JFF-results_26446.mol2 12.3456 176000
BDBM26448 2JFF-results_26448.mol2 10.5164 630000
BDBM26449 2JFF-results_26449.mol2 11.5534 >1000000
BDBM26450 2JFF-results_26450.mol2 11.4948 400000
BDBM26459 2JFF-results_26459.mol2 8.5769 >2000000
BDBM26460 2JFF-results_26460.mol2 10.3860 710000
BDBM26463 2JFF-results_26463.mol2 10.9700 >1000000
BDBM26465 2JFF-results_26465.mol2 10.0765 >1000000
BDBM26466 2JFF-results_26466.mol2 8.3879 >1000000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LK2 from the 2JFF 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.