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Computationally docked structures of congeneric ligands similar to BDBM26455. This Compound is an exact match to PDB HET ID LKM in crystal structure 2VTD, and this crystal structure was used to guide the docking calculations.
Protein 2VTD
Reference LKM, BDBM26455
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM26442 2VTD-results_26442.mol2 8.7314 590000
BDBM26443 2VTD-results_26443.mol2 10.2670 305000
BDBM26444 2VTD-results_26444.mol2 11.1099 210000;120000
BDBM26445 2VTD-results_26445.mol2 11.4453 170000
BDBM26446 2VTD-results_26446.mol2 11.2598 176000
BDBM26448 2VTD-results_26448.mol2 11.3634 630000
BDBM26449 2VTD-results_26449.mol2 11.1212 >1000000
BDBM26451 2VTD-results_26451.mol2 10.7842 239000
BDBM26452 2VTD-results_26452.mol2 12.4914 132000
BDBM26453 2VTD-results_26453.mol2 11.2675 105000
BDBM26454 2VTD-results_26454.mol2 12.3273 100000
BDBM26455 2VTD-results_26455.mol2 11.2021 2200;7000;5500
BDBM26456 2VTD-results_26456.mol2 10.7357 122000
BDBM26460 2VTD-results_26460.mol2 9.5627 710000
BDBM26464 2VTD-results_26464.mol2 9.6321 180000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LKM from the 2VTD 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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