Computationally docked structures of congeneric ligands similar to BDBM50002369. This Compound is an exact match to PDB HET ID KAI in crystal structure 2XXY, and this crystal structure was used to guide the docking calculations.
Protein 2XXY
Reference KAI, BDBM50002369
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50002369 2XXY-results_50002369.mol2 14.110113
BDBM50053059 2XXY-results_50053059.mol2 16.46444
BDBM50053060 2XXY-results_50053060.mol2 16.503719
BDBM50053061 2XXY-results_50053061.mol2 14.76404
BDBM50053062 2XXY-results_50053062.mol2 15.718110
BDBM50053067 2XXY-results_50053067.mol2 14.41062
BDBM50053068 2XXY-results_50053068.mol2 15.85534
BDBM50053069 2XXY-results_50053069.mol2 14.6056230
BDBM50053070 2XXY-results_50053070.mol2 16.68859
BDBM50053081 2XXY-results_50053081.mol2 14.87765400
BDBM50053082 2XXY-results_50053082.mol2 16.72365
BDBM50053083 2XXY-results_50053083.mol2 15.68862
BDBM50053088 2XXY-results_50053088.mol2 15.36413
BDBM50053089 2XXY-results_50053089.mol2 15.72688
BDBM50240399 2XXY-results_50240399.mol2 13.561812300
BDBM50252103 2XXY-results_50252103.mol2 14.60186
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of KAI from the 2XXY 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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