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Computationally docked structures of congeneric ligands similar to BDBM14239. This Compound is an exact match to PDB HET ID 598 in crystal structure 2B07, and this crystal structure was used to guide the docking calculations.
Protein 2B07
Reference 598, BDBM14239
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14217 2B07-results_14217.mol2 9.2003 280000
BDBM14230 2B07-results_14230.mol2 10.5439 9200;4100
BDBM14231 2B07-results_14231.mol2 10.1790 10000
BDBM14232 2B07-results_14232.mol2 10.5172 3500
BDBM14233 2B07-results_14233.mol2 12.6783 920
BDBM14234 2B07-results_14234.mol2 12.4134 680
BDBM14235 2B07-results_14235.mol2 11.7635 1700
BDBM14236 2B07-results_14236.mol2 13.0147 740
BDBM14237 2B07-results_14237.mol2 12.6116 2400
BDBM14238 2B07-results_14238.mol2 12.4883 1600
BDBM14239 2B07-results_14239.mol2 12.7005 370
BDBM50219576 2B07-results_50219576.mol2 10.6088 10
BDBM50219589 2B07-results_50219589.mol2 11.8592 8
BDBM50219599 2B07-results_50219599.mol2 11.4970 0.68
BDBM50219602 2B07-results_50219602.mol2 11.8229 2000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 598 from the 2B07 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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