BindingDB logo
myBDB logout
Computationally docked structures of congeneric ligands similar to BDBM50293106. This Compound is an exact match to PDB HET ID 0NJ in crystal structure 4E5D, and this crystal structure was used to guide the docking calculations.
Protein 4E5D
Reference 0NJ, BDBM50293106
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50129784 4E5D-results_50129784.mol2 4.5538 700
BDBM50293105 4E5D-results_50293105.mol2 3.0804 1000
BDBM50293106 4E5D-results_50293106.mol2 5.6583 600
BDBM50293109 4E5D-results_50293109.mol2 6.0251 1500
BDBM50293110 4E5D-results_50293110.mol2 5.0243 1300
BDBM50293111 4E5D-results_50293111.mol2 5.6151 1500
BDBM50293118 4E5D-results_50293118.mol2 3.2411 2200
BDBM50293120 4E5D-results_50293120.mol2 3.9883 2800
BDBM50293122 4E5D-results_50293122.mol2 5.6465 3200
BDBM50293123 4E5D-results_50293123.mol2 3.9657 3500
BDBM50293126 4E5D-results_50293126.mol2 6.6577 8900
BDBM50293127 4E5D-results_50293127.mol2 4.8669 5400
BDBM50293128 4E5D-results_50293128.mol2 4.0020 5700
BDBM50293129 4E5D-results_50293129.mol2 4.5231 24200
BDBM50293130 4E5D-results_50293130.mol2 7.0589 13400
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 0NJ from the 4E5D 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.
Zoom = SHIFT + LEFT MOUSE BUTTON