Computationally docked structures of congeneric ligands similar to BDBM50337283. This Compound is an exact match to PDB HET ID BT9 in crystal structure 4DBU, and this crystal structure was used to guide the docking calculations.
Protein 4DBU
Reference BT9, BDBM50337283
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50337278 4DBU-results_50337278.mol2 3.31211500;1520
BDBM50337279 4DBU-results_50337279.mol2 5.5365940
BDBM50337280 4DBU-results_50337280.mol2 2.67302800;2790
BDBM50337281 4DBU-results_50337281.mol2 5.152136;30
BDBM50337282 4DBU-results_50337282.mol2 6.217154;50
BDBM50337283 4DBU-results_50337283.mol2 6.485062;60
BDBM50337284 4DBU-results_50337284.mol2 5.4576130;140
BDBM50337285 4DBU-results_50337285.mol2 5.7323120;130
BDBM50337286 4DBU-results_50337286.mol2 5.3161280
BDBM50337287 4DBU-results_50337287.mol2 6.1647490
BDBM50337288 4DBU-results_50337288.mol2 6.4175700
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of BT9 from the 4DBU 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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