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 4.1790190
BDBM50325144 2X8E-results_50325144.mol2 4.089326
BDBM50325145 2X8E-results_50325145.mol2 3.92044
BDBM50325149 2X8E-results_50325149.mol2 4.4539520
BDBM50325159 2X8E-results_50325159.mol2 4.3866100
BDBM50325160 2X8E-results_50325160.mol2 4.866324400
BDBM50325165 2X8E-results_50325165.mol2 4.763740
BDBM50325166 2X8E-results_50325166.mol2 4.1474210
BDBM50325167 2X8E-results_50325167.mol2 5.30383490
BDBM50325168 2X8E-results_50325168.mol2 5.437340
BDBM50325169 2X8E-results_50325169.mol2 5.147210
BDBM50325170 2X8E-results_50325170.mol2 5.9107690
BDBM50325171 2X8E-results_50325171.mol2 4.319814
BDBM50325172 2X8E-results_50325172.mol2 4.2484120
BDBM50379571 2X8E-results_50379571.mol2 5.171750
*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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