BindingDB logo
myBDB logout
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 13.8449 13
BDBM50053059 2XXT-results_50053059.mol2 15.6297 4
BDBM50053060 2XXT-results_50053060.mol2 13.7300 19
BDBM50053061 2XXT-results_50053061.mol2 14.6301 4
BDBM50053062 2XXT-results_50053062.mol2 15.2123 10
BDBM50053067 2XXT-results_50053067.mol2 14.1434 2
BDBM50053068 2XXT-results_50053068.mol2 15.6252 4
BDBM50053069 2XXT-results_50053069.mol2 13.0464 230
BDBM50053070 2XXT-results_50053070.mol2 16.3054 9
BDBM50053081 2XXT-results_50053081.mol2 13.2224 5400
BDBM50053082 2XXT-results_50053082.mol2 15.5801 5
BDBM50053083 2XXT-results_50053083.mol2 14.8487 2
BDBM50053088 2XXT-results_50053088.mol2 14.7926 3
BDBM50053089 2XXT-results_50053089.mol2 15.4343 8
BDBM50240399 2XXT-results_50240399.mol2 13.3096 12300
BDBM50252103 2XXT-results_50252103.mol2 14.9068 6
*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.
Zoom = SHIFT + LEFT MOUSE BUTTON