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Computationally docked structures of congeneric ligands similar to BDBM50077537. This Compound is an exact match to PDB HET ID HNT in crystal structure 2G70, and this crystal structure was used to guide the docking calculations.
Protein 2G70
Reference HNT, BDBM50077537
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50077537 2G70-results_50077537.mol2 7.5580 47;17
BDBM50077538 2G70-results_50077538.mol2 6.4461 1600
BDBM50077543 2G70-results_50077543.mol2 6.8655 72
BDBM50077544 2G70-results_50077544.mol2 6.8531 16
BDBM50080523 2G70-results_50080523.mol2 6.7093 3500
BDBM50160904 2G70-results_50160904.mol2 9.7120 510
BDBM50160905 2G70-results_50160905.mol2 8.9787 1400
BDBM50160906 2G70-results_50160906.mol2 7.7038 170
BDBM50174115 2G70-results_50174115.mol2 6.4144 4400
BDBM50174119 2G70-results_50174119.mol2 7.9747 490
BDBM50174130 2G70-results_50174130.mol2 7.2889 1200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of HNT from the 2G70 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.