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Computationally docked structures of congeneric ligands similar to BDBM26445. This Compound is an exact match to PDB HET ID LK3 in crystal structure 2UUO, and this crystal structure was used to guide the docking calculations.
Protein 2UUO
Reference LK3, BDBM26445
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM26442 2UUO-results_26442.mol2 7.3385 590000
BDBM26443 2UUO-results_26443.mol2 8.6588 305000
BDBM26444 2UUO-results_26444.mol2 9.0543 210000;120000
BDBM26445 2UUO-results_26445.mol2 9.8460 170000
BDBM26446 2UUO-results_26446.mol2 10.6401 176000
BDBM26449 2UUO-results_26449.mol2 9.9963 >1000000
BDBM26450 2UUO-results_26450.mol2 9.1684 400000
BDBM26452 2UUO-results_26452.mol2 10.4700 132000
BDBM26459 2UUO-results_26459.mol2 6.3073 >2000000
BDBM26460 2UUO-results_26460.mol2 8.9232 710000
BDBM26463 2UUO-results_26463.mol2 9.2642 >1000000
BDBM26464 2UUO-results_26464.mol2 9.5657 180000
BDBM26465 2UUO-results_26465.mol2 8.6651 >1000000
BDBM26466 2UUO-results_26466.mol2 7.6109 >1000000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LK3 from the 2UUO 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.