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Computationally docked structures of congeneric ligands similar to BDBM1. This Compound is an exact match to PDB HET ID THM in crystal structure 1W2G, and this crystal structure was used to guide the docking calculations.
Protein 1W2G
Reference THM, BDBM1
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM1 1W2G-results_1.mol2 8.6386 27000;715000
BDBM50132292 1W2G-results_50132292.mol2 8.5998 1140000
BDBM50132298 1W2G-results_50132298.mol2 8.6152 97000
BDBM50132306 1W2G-results_50132306.mol2 8.3344 122000
BDBM50132307 1W2G-results_50132307.mol2 8.5249 90000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of THM from the 1W2G 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.