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Computationally docked structures of congeneric ligands similar to BDBM92761. This Compound is an exact match to PDB HET ID 4LI in crystal structure 3SVJ, and this crystal structure was used to guide the docking calculations.
Protein 3SVJ
Reference 4LI, BDBM92761
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM92760 3SVJ-results_92760.mol2 10.6018 334
BDBM92761 3SVJ-results_92761.mol2 8.7060 117
BDBM92764 3SVJ-results_92764.mol2 8.7850 213
BDBM92765 3SVJ-results_92765.mol2 9.4036 650
BDBM92766 3SVJ-results_92766.mol2 9.2112 54
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 4LI from the 3SVJ 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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