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Computationally docked structures of congeneric ligands similar to BDBM18795. This Compound is an exact match to PDB HET ID D16 in crystal structure 1I00, and this crystal structure was used to guide the docking calculations.
Protein 1I00
Reference D16, BDBM18795
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50005862 1I00-results_50005862.mol2 6.1015 68
BDBM50008294 1I00-results_50008294.mol2 8.6936 10;36;100;150;55;85
BDBM50017081 1I00-results_50017081.mol2 4.6579 5700
BDBM50023904 1I00-results_50023904.mol2 2.0676 290
BDBM50028408 1I00-results_50028408.mol2 9.0328 180
BDBM50040860 1I00-results_50040860.mol2 2.8179 1
BDBM50040864 1I00-results_50040864.mol2 7.4772 22
BDBM50326712 1I00-results_50326712.mol2 6.4346 1
BDBM50350768 1I00-results_50350768.mol2 4.2707 260
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of D16 from the 1I00 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.