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Computationally docked structures of congeneric ligands similar to BDBM10886. This Compound is an exact match to PDB HET ID D8W in crystal structure 3D8W, and this crystal structure was used to guide the docking calculations.
Protein 3D8W
Reference D8W, BDBM10886
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10870 3D8W-results_10870.mol2 5.2233 2;46;12;2000
BDBM10886 3D8W-results_10886.mol2 5.2500 9;9000;5
BDBM11427 3D8W-results_11427.mol2 4.9802 44
BDBM11621 3D8W-results_11621.mol2 4.8699 0.80
BDBM11623 3D8W-results_11623.mol2 5.1411 0.70
BDBM11624 3D8W-results_11624.mol2 5.0618 0.60
BDBM11628 3D8W-results_11628.mol2 3.1159 0.50
BDBM11633 3D8W-results_11633.mol2 2.8416 0.90
BDBM91712 3D8W-results_91712.mol2 5.6901 21
BDBM50155539 3D8W-results_50155539.mol2 5.6384 2
BDBM50174034 3D8W-results_50174034.mol2 4.9608 2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of D8W from the 3D8W 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.