Computationally docked structures of congeneric ligands similar to BDBM50186231. This Compound is an exact match to PDB HET ID EAA in crystal structure 11GS, and this crystal structure was used to guide the docking calculations.
Protein 11GS
Reference EAA, BDBM50186231
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50186226 11GS-results_50186226.mol2 1.7433 15046
BDBM50186228 11GS-results_50186228.mol2 0.5327 992
BDBM50186229 11GS-results_50186229.mol2 1.5717 704
BDBM50186231 11GS-results_50186231.mol2 1.0461 26000;4000;3400
BDBM50300261 11GS-results_50300261.mol2 0.8154 4000
BDBM50300262 11GS-results_50300262.mol2 1.3005 3600
BDBM50300263 11GS-results_50300263.mol2 1.6363 3900
BDBM50300264 11GS-results_50300264.mol2 1.6308 >40000
BDBM50300265 11GS-results_50300265.mol2 1.0489 3800
BDBM50300266 11GS-results_50300266.mol2 1.5276 5400
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of EAA from the 11GS 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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