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Computationally docked structures of congeneric ligands similar to BDBM50243262. This Compound is an exact match to PDB HET ID X8D in crystal structure 2X8D, and this crystal structure was used to guide the docking calculations.
Protein 2X8D
Reference X8D, BDBM50243262
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50243262 2X8D-results_50243262.mol2 4.6217 800
BDBM50325143 2X8D-results_50325143.mol2 6.2293 190
BDBM50325144 2X8D-results_50325144.mol2 6.0139 26
BDBM50325145 2X8D-results_50325145.mol2 5.9993 4
BDBM50325159 2X8D-results_50325159.mol2 4.7493 100
BDBM50325160 2X8D-results_50325160.mol2 5.6463 24400
BDBM50325165 2X8D-results_50325165.mol2 5.6646 40
BDBM50325166 2X8D-results_50325166.mol2 5.0116 210
BDBM50325167 2X8D-results_50325167.mol2 5.2733 3490
BDBM50325168 2X8D-results_50325168.mol2 6.4030 40
BDBM50325169 2X8D-results_50325169.mol2 5.8731 10
BDBM50325170 2X8D-results_50325170.mol2 7.3085 690
BDBM50325171 2X8D-results_50325171.mol2 5.4657 14
BDBM50325172 2X8D-results_50325172.mol2 5.6586 120
BDBM50379571 2X8D-results_50379571.mol2 6.1530 50
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of X8D from the 2X8D 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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