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Computationally docked structures of congeneric ligands similar to BDBM13474. This Compound is an exact match to PDB HET ID IZE in crystal structure 2CNG, and this crystal structure was used to guide the docking calculations.
Protein 2CNG
Reference IZE, BDBM13474
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13474 2CNG-results_13474.mol2 12.4107 110
BDBM13488 2CNG-results_13488.mol2 8.5732 2600
BDBM13489 2CNG-results_13489.mol2 7.7354 300
BDBM13490 2CNG-results_13490.mol2 11.0786 200
BDBM13491 2CNG-results_13491.mol2 9.8273 3200
BDBM13492 2CNG-results_13492.mol2 9.0299 600
BDBM14268 2CNG-results_14268.mol2 13.0772 35
BDBM14289 2CNG-results_14289.mol2 8.3321 150
BDBM50189646 2CNG-results_50189646.mol2 11.6284 140
BDBM50189647 2CNG-results_50189647.mol2 12.8351 53
BDBM50189655 2CNG-results_50189655.mol2 12.4263 51
BDBM50189662 2CNG-results_50189662.mol2 11.6237 160
BDBM50189674 2CNG-results_50189674.mol2 12.2276 940
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IZE from the 2CNG 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.