Computationally docked structures of congeneric ligands similar to BDBM30264. This Compound is an exact match to PDB HET ID B18 in crystal structure 2PZY, and this crystal structure was used to guide the docking calculations.
Protein 2PZY
Reference B18, BDBM30264
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM30259 2PZY-results_30259.mol2 7.896083
BDBM30262 2PZY-results_30262.mol2 9.344172
BDBM30264 2PZY-results_30264.mol2 10.702434
BDBM30265 2PZY-results_30265.mol2 10.640017
BDBM30266 2PZY-results_30266.mol2 11.087435
BDBM30267 2PZY-results_30267.mol2 9.7598124
BDBM30268 2PZY-results_30268.mol2 9.795021
BDBM30269 2PZY-results_30269.mol2 9.413831
BDBM30270 2PZY-results_30270.mol2 10.143145
BDBM30271 2PZY-results_30271.mol2 8.841444
BDBM30272 2PZY-results_30272.mol2 8.7397250
BDBM30273 2PZY-results_30273.mol2 11.027310
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of B18 from the 2PZY 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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