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Computationally docked structures of congeneric ligands similar to BDBM33213. This Compound is an exact match to PDB HET ID ZYW in crystal structure 2WMW, and this crystal structure was used to guide the docking calculations.
Protein 2WMW
Reference ZYW, BDBM33213
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM33212 2WMW-results_33212.mol2 8.5812 1200;1000
BDBM33213 2WMW-results_33213.mol2 8.2775 390
BDBM33214 2WMW-results_33214.mol2 7.5162 290
BDBM33215 2WMW-results_33215.mol2 7.0581 890
BDBM33216 2WMW-results_33216.mol2 7.2603 700
BDBM33217 2WMW-results_33217.mol2 7.6505 860
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ZYW from the 2WMW 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.