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Computationally docked structures of congeneric ligands similar to BDBM23820. This Compound is an exact match to PDB HET ID 2XA in crystal structure 2XAE, and this crystal structure was used to guide the docking calculations.
Protein 2XAE
Reference 2XA, BDBM23820
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM23772 2XAE-results_23772.mol2 8.7916 140;1000;186
BDBM23773 2XAE-results_23773.mol2 6.7336 >63000
BDBM23774 2XAE-results_23774.mol2 6.2596 2500
BDBM23812 2XAE-results_23812.mol2 8.9119 5800
BDBM23820 2XAE-results_23820.mol2 9.1719 53
BDBM23822 2XAE-results_23822.mol2 9.4643 1462
BDBM23828 2XAE-results_23828.mol2 8.5587 2000
BDBM23830 2XAE-results_23830.mol2 8.3370 1000
BDBM50198302 2XAE-results_50198302.mol2 7.3120 306;1000
BDBM50339672 2XAE-results_50339672.mol2 6.9802 1244
BDBM50339674 2XAE-results_50339674.mol2 8.2083 144
BDBM50339676 2XAE-results_50339676.mol2 10.6000 55
BDBM50382556 2XAE-results_50382556.mol2 7.8783 1784
BDBM50382585 2XAE-results_50382585.mol2 8.6046 90
BDBM50386207 2XAE-results_50386207.mol2 7.2797 59
BDBM50386227 2XAE-results_50386227.mol2 6.6467 252
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 2XA from the 2XAE 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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