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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 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 14.1101 13
BDBM50053059 2XXY-results_50053059.mol2 16.4644 4
BDBM50053060 2XXY-results_50053060.mol2 16.5037 19
BDBM50053061 2XXY-results_50053061.mol2 14.7640 4
BDBM50053062 2XXY-results_50053062.mol2 15.7181 10
BDBM50053067 2XXY-results_50053067.mol2 14.4106 2
BDBM50053068 2XXY-results_50053068.mol2 15.8553 4
BDBM50053069 2XXY-results_50053069.mol2 14.6056 230
BDBM50053070 2XXY-results_50053070.mol2 16.6885 9
BDBM50053081 2XXY-results_50053081.mol2 14.8776 5400
BDBM50053082 2XXY-results_50053082.mol2 16.7236 5
BDBM50053083 2XXY-results_50053083.mol2 15.6886 2
BDBM50053088 2XXY-results_50053088.mol2 15.3641 3
BDBM50053089 2XXY-results_50053089.mol2 15.7268 8
BDBM50240399 2XXY-results_50240399.mol2 13.5618 12300
BDBM50252103 2XXY-results_50252103.mol2 14.6018 6
*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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