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 6.101568
BDBM50008294 1I00-results_50008294.mol2 8.693610;36;100;150;55;85
BDBM50017081 1I00-results_50017081.mol2 4.65795700
BDBM50023904 1I00-results_50023904.mol2 2.0676290
BDBM50028408 1I00-results_50028408.mol2 9.0328180
BDBM50040860 1I00-results_50040860.mol2 2.81791
BDBM50040864 1I00-results_50040864.mol2 7.477222
BDBM50326712 1I00-results_50326712.mol2 6.43461
BDBM50350768 1I00-results_50350768.mol2 4.2707260
*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.
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