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Computationally docked structures of congeneric ligands similar to BDBM50313476. This Compound is an exact match to PDB HET ID KWZ in crystal structure 3KWZ, and this crystal structure was used to guide the docking calculations.
Protein 3KWZ
Reference KWZ, BDBM50313476
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50313461 3KWZ-results_50313461.mol2 0.4212 33
BDBM50313476 3KWZ-results_50313476.mol2 0.3033 4
BDBM50313477 3KWZ-results_50313477.mol2 0.6917 4
BDBM50313478 3KWZ-results_50313478.mol2 1.1309 10
BDBM50328883 3KWZ-results_50328883.mol2 0.6420 389
BDBM50328886 3KWZ-results_50328886.mol2 0.4826 10
BDBM50328888 3KWZ-results_50328888.mol2 0.2889 10
BDBM50328892 3KWZ-results_50328892.mol2 0.7821 11
BDBM50328893 3KWZ-results_50328893.mol2 1.8488 8
BDBM50328894 3KWZ-results_50328894.mol2 1.4875 3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of KWZ from the 3KWZ 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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