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Computationally docked structures of congeneric ligands similar to BDBM50002369. This Compound is an exact match to PDB HET ID KAI in crystal structure 1TT1, and this crystal structure was used to guide the docking calculations.
Protein 1TT1
Reference KAI, BDBM50002369
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50002369 1TT1-results_50002369.mol2 14.3491 13
BDBM50053059 1TT1-results_50053059.mol2 16.2739 4
BDBM50053060 1TT1-results_50053060.mol2 15.9431 19
BDBM50053061 1TT1-results_50053061.mol2 14.9853 4
BDBM50053062 1TT1-results_50053062.mol2 15.1928 10
BDBM50053067 1TT1-results_50053067.mol2 14.7694 2
BDBM50053068 1TT1-results_50053068.mol2 15.8793 4
BDBM50053069 1TT1-results_50053069.mol2 12.5307 230
BDBM50053070 1TT1-results_50053070.mol2 16.2668 9
BDBM50053081 1TT1-results_50053081.mol2 13.6224 5400
BDBM50053082 1TT1-results_50053082.mol2 16.3699 5
BDBM50053083 1TT1-results_50053083.mol2 15.3470 2
BDBM50053088 1TT1-results_50053088.mol2 15.0356 3
BDBM50053089 1TT1-results_50053089.mol2 15.6908 8
BDBM50240399 1TT1-results_50240399.mol2 13.5188 12300
BDBM50252103 1TT1-results_50252103.mol2 15.3473 6
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of KAI from the 1TT1 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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