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Computationally docked structures of congeneric ligands similar to BDBM26460. This Compound is an exact match to PDB HET ID LK1 in crystal structure 2JFH, and this crystal structure was used to guide the docking calculations.
Protein 2JFH
Reference LK1, BDBM26460
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM26442 2JFH-results_26442.mol2 6.9575 590000
BDBM26443 2JFH-results_26443.mol2 8.0153 305000
BDBM26444 2JFH-results_26444.mol2 9.4545 210000;120000
BDBM26445 2JFH-results_26445.mol2 9.7116 170000
BDBM26446 2JFH-results_26446.mol2 10.0165 176000
BDBM26448 2JFH-results_26448.mol2 7.7928 630000
BDBM26449 2JFH-results_26449.mol2 9.5082 >1000000
BDBM26450 2JFH-results_26450.mol2 9.6251 400000
BDBM26452 2JFH-results_26452.mol2 9.6335 132000
BDBM26459 2JFH-results_26459.mol2 6.7521 >2000000
BDBM26460 2JFH-results_26460.mol2 9.5680 710000
BDBM26463 2JFH-results_26463.mol2 8.7796 >1000000
BDBM26464 2JFH-results_26464.mol2 8.2503 180000
BDBM26466 2JFH-results_26466.mol2 6.6104 >1000000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LK1 from the 2JFH 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.