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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 3.3121 1500;1520
BDBM50337279 4DBU-results_50337279.mol2 5.5365 940
BDBM50337280 4DBU-results_50337280.mol2 2.6730 2800;2790
BDBM50337281 4DBU-results_50337281.mol2 5.1521 36;30
BDBM50337282 4DBU-results_50337282.mol2 6.2171 54;50
BDBM50337283 4DBU-results_50337283.mol2 6.4850 62;60
BDBM50337284 4DBU-results_50337284.mol2 5.4576 130;140
BDBM50337285 4DBU-results_50337285.mol2 5.7323 120;130
BDBM50337286 4DBU-results_50337286.mol2 5.3161 280
BDBM50337287 4DBU-results_50337287.mol2 6.1647 490
BDBM50337288 4DBU-results_50337288.mol2 6.4175 700
*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.