Computationally docked structures of congeneric ligands similar to BDBM50300099. This Compound is an exact match to PDB HET ID WTC in crystal structure 3JSI, and this crystal structure was used to guide the docking calculations.
Protein 3JSI
Reference WTC, BDBM50300099
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50300099 3JSI-results_50300099.mol2 7.85782;0.80
BDBM50300100 3JSI-results_50300100.mol2 7.5837150
BDBM50300101 3JSI-results_50300101.mol2 7.866666
BDBM50300102 3JSI-results_50300102.mol2 7.726963
BDBM50300103 3JSI-results_50300103.mol2 9.229040
BDBM50300104 3JSI-results_50300104.mol2 8.6648200
BDBM50300105 3JSI-results_50300105.mol2 9.295229
BDBM50300106 3JSI-results_50300106.mol2 8.861316
BDBM50300107 3JSI-results_50300107.mol2 8.738011
BDBM50300108 3JSI-results_50300108.mol2 8.685215
BDBM50300109 3JSI-results_50300109.mol2 8.638711
BDBM50300110 3JSI-results_50300110.mol2 8.075911
BDBM50300111 3JSI-results_50300111.mol2 7.867112
BDBM50300112 3JSI-results_50300112.mol2 8.19692
BDBM50300113 3JSI-results_50300113.mol2 8.52512
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of WTC from the 3JSI 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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