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Computationally docked structures of congeneric ligands similar to BDBM50108877. This Compound is an exact match to PDB HET ID TCW in crystal structure 3S68, and this crystal structure was used to guide the docking calculations.
Protein 3S68
Reference TCW, BDBM50108877
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50004043 3S68-results_50004043.mol2 4.6488 24
BDBM50017844 3S68-results_50017844.mol2 4.2941 16
BDBM50017845 3S68-results_50017845.mol2 2.9742 5
BDBM50017853 3S68-results_50017853.mol2 4.4689 90
BDBM50017856 3S68-results_50017856.mol2 4.5751 30
BDBM50017857 3S68-results_50017857.mol2 2.8045 6
BDBM50017858 3S68-results_50017858.mol2 4.2388 620
BDBM50017869 3S68-results_50017869.mol2 4.7341 180
BDBM50017871 3S68-results_50017871.mol2 4.7697 20
BDBM50108877 3S68-results_50108877.mol2 4.2265 927000;2;2200;930
BDBM50108878 3S68-results_50108878.mol2 4.2925 4;696000;3700;690
BDBM50178790 3S68-results_50178790.mol2 5.8301 4000;130
BDBM50178791 3S68-results_50178791.mol2 3.6121 2000;4000
BDBM50178792 3S68-results_50178792.mol2 6.3266 110;4000
BDBM50178793 3S68-results_50178793.mol2 3.7228 3000;130
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TCW from the 3S68 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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