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Computationally docked structures of congeneric ligands similar to BDBM50243333. This Compound is an exact match to PDB HET ID YDI in crystal structure 2YDI, and this crystal structure was used to guide the docking calculations.
Protein 2YDI
Reference YDI, BDBM50243333
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50243332 2YDI-results_50243332.mol2 6.5711 50
BDBM50243333 2YDI-results_50243333.mol2 5.4423 150
BDBM50243334 2YDI-results_50243334.mol2 5.2251 360
BDBM50243368 2YDI-results_50243368.mol2 5.6681 230
BDBM50243369 2YDI-results_50243369.mol2 5.5841 230
BDBM50243370 2YDI-results_50243370.mol2 4.6539 23000
BDBM50243371 2YDI-results_50243371.mol2 4.6810 4100
BDBM50243372 2YDI-results_50243372.mol2 4.3381 6700
BDBM50243419 2YDI-results_50243419.mol2 3.8503 5000
BDBM50243420 2YDI-results_50243420.mol2 3.7723 2600
BDBM50243424 2YDI-results_50243424.mol2 5.5662 29
BDBM50243472 2YDI-results_50243472.mol2 5.4153 100
BDBM50243473 2YDI-results_50243473.mol2 7.2256 100
BDBM50243530 2YDI-results_50243530.mol2 6.6506 35
BDBM50243531 2YDI-results_50243531.mol2 7.3330 10
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of YDI from the 2YDI 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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