Computationally docked structures of congeneric ligands similar to BDBM50002369. This Compound is an exact match to PDB HET ID KAI in crystal structure 2XXT, and this crystal structure was used to guide the docking calculations.
Protein 2XXT
Reference KAI, BDBM50002369
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50002369 2XXT-results_50002369.mol2 13.844913
BDBM50053059 2XXT-results_50053059.mol2 15.62974
BDBM50053060 2XXT-results_50053060.mol2 13.730019
BDBM50053061 2XXT-results_50053061.mol2 14.63014
BDBM50053062 2XXT-results_50053062.mol2 15.212310
BDBM50053067 2XXT-results_50053067.mol2 14.14342
BDBM50053068 2XXT-results_50053068.mol2 15.62524
BDBM50053069 2XXT-results_50053069.mol2 13.0464230
BDBM50053070 2XXT-results_50053070.mol2 16.30549
BDBM50053081 2XXT-results_50053081.mol2 13.22245400
BDBM50053082 2XXT-results_50053082.mol2 15.58015
BDBM50053083 2XXT-results_50053083.mol2 14.84872
BDBM50053088 2XXT-results_50053088.mol2 14.79263
BDBM50053089 2XXT-results_50053089.mol2 15.43438
BDBM50240399 2XXT-results_50240399.mol2 13.309612300
BDBM50252103 2XXT-results_50252103.mol2 14.90686
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of KAI from the 2XXT 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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