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Computationally docked structures of congeneric ligands similar to BDBM50325171. This Compound is an exact match to PDB HET ID X8E in crystal structure 2X8E, and this crystal structure was used to guide the docking calculations.
Protein 2X8E
Reference X8E, BDBM50325171
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50325143 2X8E-results_50325143.mol2 4.1790 190
BDBM50325144 2X8E-results_50325144.mol2 4.0893 26
BDBM50325145 2X8E-results_50325145.mol2 3.9204 4
BDBM50325149 2X8E-results_50325149.mol2 4.4539 520
BDBM50325159 2X8E-results_50325159.mol2 4.3866 100
BDBM50325160 2X8E-results_50325160.mol2 4.8663 24400
BDBM50325165 2X8E-results_50325165.mol2 4.7637 40
BDBM50325166 2X8E-results_50325166.mol2 4.1474 210
BDBM50325167 2X8E-results_50325167.mol2 5.3038 3490
BDBM50325168 2X8E-results_50325168.mol2 5.4373 40
BDBM50325169 2X8E-results_50325169.mol2 5.1472 10
BDBM50325170 2X8E-results_50325170.mol2 5.9107 690
BDBM50325171 2X8E-results_50325171.mol2 4.3198 14
BDBM50325172 2X8E-results_50325172.mol2 4.2484 120
BDBM50379571 2X8E-results_50379571.mol2 5.1717 50
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of X8E from the 2X8E 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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