BindingDB logo
myBDB logout
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 7.8960 83
BDBM30262 2PZY-results_30262.mol2 9.3441 72
BDBM30264 2PZY-results_30264.mol2 10.7024 34
BDBM30265 2PZY-results_30265.mol2 10.6400 17
BDBM30266 2PZY-results_30266.mol2 11.0874 35
BDBM30267 2PZY-results_30267.mol2 9.7598 124
BDBM30268 2PZY-results_30268.mol2 9.7950 21
BDBM30269 2PZY-results_30269.mol2 9.4138 31
BDBM30270 2PZY-results_30270.mol2 10.1431 45
BDBM30271 2PZY-results_30271.mol2 8.8414 44
BDBM30272 2PZY-results_30272.mol2 8.7397 250
BDBM30273 2PZY-results_30273.mol2 11.0273 10
*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.